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best_selected_ligands.list
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id reaction reagent1 reagent2 - ligand_interface_delta total_REU ligand_interface_delta_EFFICIENCY lid_root2 lid_root3 smiles Startposition database structure best_redocked worst10_redocked diff_redocked_top10 diff_to_REvoLd
AB170_985764_990382 m_271570bba 14468016 21747324 - -20.4853 -585.368 -1.07817 -4.69965 -7.677 Cn1ncc(C#N)c1-c1cccc(-n2cnnn2)c1 1 w2 3PRP -4.049417118549285 -3.471060053461599 -0.5783570650876859 -0.650232881450715
AB160_815823_820838_324662 m_270004bba 11569220 10966390 - -19.2664 -587.779 -1.13332 -4.67278 -7.49291 Cc1cc(CNCCc2cn(C)nn2)nn1C 1 all 3PRP -4.335081761899415 -3.702306316179623 -0.6327754457197923 -0.3376982381005851
AB3_1481483_1484525 m_4dca 12214380 12496754 - -20.7825 -588.149 -1.03913 -4.64711 -7.65635 Cc1noc2ncc(C=NNc3nnc(C)n3C)cc12 1 w2 3PRP -4.835049787747796 -4.159980865340608 -0.6750689224071875 0.1879397877477959
AB72_239681_242002 m_207bca 12220156 15095486 - -21.1715 -582.669 -1.00817 -4.62 -7.67382 Cn1nnnc1-c1ccc(NCc2ccnc(Br)c2)cc1 1 w2 3PRP -4.232117763236836 -3.684172640854259 -0.5479451223825769 -0.387882236763164
AB72_239681_240794 m_207bca 12220156 2723152 - -20.7592 -584.917 -0.988535 -4.53004 -7.52439 Cn1nnnc1-c1ccc(NCc2cccnc2Cl)cc1 1 w2 3PRP -4.438988323180557 -3.823832090605295 -0.615156232575262 -0.0910516768194424
AB72_239681_240258 m_207bca 12220156 109713 - -20.208 -586.528 -1.0104 -4.51864 -7.44469 Cn1nnnc1-c1ccc(NCc2ccccc2)cc1 1 w2 3PRP -4.478396945336578 -3.996971509780874 -0.4814254355557041 -0.0402430546634224
AB170_985764_989327 m_271570bba 14468016 19994766 - -19.0784 -584.95 -1.05991 -4.49682 -7.27977 Clc1cccc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.9925605888396434 -3.510549466330813 -0.4820111225088301 -0.5042594111603562
AB84_1610390_1614238 m_527bbc 13434122 1039670 - -18.4449 -584.671 -1.08499 -4.47355 -7.17343 Cn1nnnc1CCCNC(=O)c1ccon1 1 w2 3PRP -3.790346748067812 -3.191283754228069 -0.5990629938397429 -0.6832032519321882
AB170_985366_986234 m_271570bba 9176412 11651876 - -17.8292 -583.155 -1.11432 -4.4573 -7.07552 Cn1cnc(-c2ccc3nnn(C)c3c2)n1 1 w2 3PRP -4.22075 -3.5295 -0.6912499999999997 -0.2365500000000002
AB1_1471686_1474905 m_4bba 17547962 12302584 - -19.3951 -564.14 -1.0208 -4.44955 -7.26844 Cc1nncn1N=Cc1csc(-c2cnn(C)c2)n1 1 w2 3PRP -3.7589767994691545 -3.2248969710184867 -0.5340798284506678 -0.6905732005308458
AB72_239599_240307 m_207bca 10951902 109773 - -17.7694 -586.898 -1.11058 -4.44234 -7.05177 CSc1ccc(CNc2cn(C)nn2)cc1 1 w2 3PRP -3.94725 -3.361 -0.5862499999999997 -0.4950899999999998
AB170_985764_992036 m_271570bba 14468016 21751712 - -19.3608 -585.5 -1.01899 -4.44167 -7.25558 Cc1ccc(-c2cccc(-n3cnnn3)c2)cc1Cl 1 w2 3PRP -3.9230090491866063 -3.309321961082853 -0.6136870881037533 -0.5186609508133939
AB131_602473_607984 m_240690bbc 21553852 10880382 - -21.2967 -583.071 -0.925941 -4.44066 -7.48863 Cn1nnnc1-c1ccc(NC(=O)Cc2cccc(N)c2)cc1 1 w2 3PRP -4.097099721807463 -3.701547878341192 -0.3955518434662708 -0.3435602781925375
AB170_985366_987371 m_271570bba 9176412 13024092 - -20.3256 -578.906 -0.967885 -4.43541 -7.36721 Cn1nnc2ccc(-c3cncc(-n4cccn4)c3)cc21 1 w2 3PRP -3.77669702631432 -3.232243390175519 -0.544453636138801 -0.65871297368568
AB72_239599_241021 m_207bca 10951902 7107054 - -17.6941 -586.565 -1.10588 -4.42352 -7.0219 Cc1cc(CNc2cn(C)nn2)cnc1Cl 1 w2 3PRP -4.40975 -3.8795 -0.5302499999999997 -0.01377
AB72_239599_241350 m_207bca 10951902 10548198 - -17.6011 -586.046 -1.10007 -4.40026 -6.98498 Cc1cc(Cl)cc(CNc2cn(C)nn2)c1 1 w2 3PRP -3.89225 -3.34775 -0.5445000000000002 -0.5080100000000001
AB131_602473_608227 m_240690bbc 21553852 13902254 - -21.0363 -587.033 -0.914621 -4.38637 -7.39707 Cn1nnnc1-c1ccc(NC(=O)c2cncc(CN)c2)cc1 1 w2 3PRP -4.157985930712128 -3.5351533759236458 -0.6228325547884821 -0.2283840692878724
AB1_1471261_1474630 m_4bba 789352 10966380 - -20.0605 -495.969 -0.955262 -4.37756 -7.27113 Cc1cc(C=NNc2ccc(-n3cccn3)nn2)nn1C 1 w2 3PRP -3.6933377922441712 -3.155867128592922 -0.5374706636512494 -0.6842222077558286
AB83_1596784_1605885 m_527bbb 21288856 14245620 - -18.9375 -585.645 -0.996708 -4.34455 -7.09693 Cc1cc(CCC(=O)NCc2nnnn2C)nn1C 1 w2 3PRP -4.235473278718311 -3.612609561259736 -0.6228637174585754 -0.1090767212816885
AB146_798492_806707 m_270004bba 7566008 7548800 - -18.9339 -587.376 -0.996523 -4.34374 -7.09561 c1cc(NCc2cncnc2)cc(-n2cnnn2)c1 1 w2 3PRP -3.8243602836222648 -3.134966003341226 -0.6893942802810389 -0.5193797163777356
AB39_270051_285500_925056 m_22bbb 57954 11682378 - -20.3337 -586.585 -0.924258 -4.33515 -7.25674 Cc1nnnn1-c1ccc(C(=O)Nc2cccc(I)c2)cc1 1 all 3PRP -4.176815234122764 -3.602452504260749 -0.5743627298620151 -0.1583347658772353
AB170_985764_988386 m_271570bba 14468016 15549034 - -18.8501 -585.949 -0.992111 -4.32451 -7.0642 Oc1cc(-c2cccc(-n3cnnn3)c2)ncc1F 1 w2 3PRP -4.0189048259445 -3.4462831542035786 -0.5726216717409218 -0.3056051740554997
AB72_238962_240550 m_207bca 2990118 121433 - -16.1658 -586.183 -1.1547 -4.32049 -6.70741 Cc1nc(CNc2cnn(C)c2)cs1 1 w2 3PRP -3.912170059114068 -3.29720194147358 -0.6149681176404882 -0.4083199408859324
AB13_18274_25379 m_11bbc 52878 1010062 - -20.2529 -587.328 -0.920588 -4.31794 -7.22793 O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1Cl 1 w2 3PRP -4.128205470793684 -3.430186325445416 -0.6980191453482685 -0.1897345292063157
AB4_1696316_1697642 m_6bba 2008246 6725418 - -17.2715 -585.18 -1.07947 -4.31787 -6.8542 Cn1cc(C(=O)C=Cc2cnnn2C)cn1 1 w2 3PRP -4.0215 -3.565 -0.4564999999999997 -0.2963700000000004
AB131_602473_607831 m_240690bbc 21553852 3025742 - -21.0969 -588.568 -0.879039 -4.30639 -7.3139 Cn1nnnc1-c1ccc(NC(=O)C(N)Cc2ccccc2)cc1 1 w2 3PRP -4.149231500129472 -3.46419086873111 -0.6850406313983624 -0.157158499870528
AB30_357858_374230 m_22bbg 565456 592122 - -19.7301 -588.51 -0.939527 -4.30545 -7.15136 Cn1cnnc1CNC(=O)c1cn(-c2ccccc2)nn1 1 w2 3PRP -3.737199588181606 -3.1366639542521546 -0.6005356339294514 -0.5682504118183944
AB39_275501_284629_1182630 m_22bbb 19493242 10268506 - -19.7146 -584.99 -0.938792 -4.30209 -7.14577 Cn1cc(C(=O)Nc2cc(-c3ccccc3)nn2C)nn1 1 all 3PRP -3.876422602152169 -3.261702805357378 -0.6147197967947906 -0.4256673978478309
AB170_985764_987444 m_271570bba 14468016 13286446 - -18.7519 -587.104 -0.98694 -4.30197 -7.02737 Clc1cccc(-c2cccc(-n3cnnn3)c2)c1Cl 1 w2 3PRP -3.8755199922754 -3.2854627247603148 -0.590057267515085 -0.4264500077246
AB3_1481489_1484525 m_4dca 13037896 12496754 - -19.7016 -582.345 -0.93817 -4.29923 -7.14103 Cc1noc2ncc(C=NNc3ccc(C#N)cn3)cc12 1 w2 3PRP -4.915139759675493 -4.437024362168433 -0.47811539750706 0.6159097596754934
AB42_774194_780050 m_27bbd 9353846 210123 - -20.1277 -586.77 -0.914897 -4.29125 -7.18324 c1ccc2nc(CCNc3ccc4nnnn4n3)ccc2c1 1 w2 3PRP -3.97789896576298 -3.334885605234458 -0.643013360528522 -0.3133510342370198
AB30_363526_374230 m_22bbg 10905004 592122 - -20.5557 -584.297 -0.893726 -4.28616 -7.22808 Cc1cc(CNC(=O)c2cn(-c3ccccc3)nn2)ccc1Br 1 w2 3PRP -3.6469171018582376 -2.9696622850008594 -0.6772548168573782 -0.6392428981417622
AB71_233908_236749 m_207bba 11687708 121433 - -16.5823 -585.088 -1.10549 -4.28153 -6.72379 Cc1nc(CNCc2cn(C)nn2)cs1 1 w2 3PRP -3.593612147500988 -3.218190961808616 -0.3754211856923719 -0.6879178524990119
AB170_985548_987371 m_271570bba 11830248 13024092 - -19.5785 -585.353 -0.932309 -4.27238 -7.09642 Cn1cnc2cc(-c3cncc(-n4cccn4)c3)ccc21 1 w2 3PRP -3.688973434439452 -3.4879947575321024 -0.2009786769073493 -0.5834065655605483
AB170_985764_989372 m_271570bba 14468016 20063304 - -20.4881 -583.486 -0.890785 -4.27205 -7.20429 NC1(c2ccc(-c3cccc(-n4cnnn4)c3)cc2F)CCC1 1 w2 3PRP -4.009940696731605 -3.482399229167206 -0.527541467564399 -0.262109303268395
AB146_799027_807069 m_270004bba 8156426 8283338 - -19.5688 -584.499 -0.931846 -4.27026 -7.0929 Clc1ccc(CNc2ccc(-n3ccnn3)cc2)cc1Br 1 w2 3PRP -3.875331512700989 -3.3900149248161418 -0.4853165878848471 -0.3949284872990115
AB72_239681_241280 m_207bca 12220156 9819962 - -20.4641 -585.48 -0.889745 -4.26707 -7.19589 Cn1nnnc1-c1ccc(NCc2c(F)ccc(Br)c2F)cc1 1 w2 3PRP -4.04455408946508 -3.595831070414255 -0.4487230190508255 -0.2225159105349199
AB71_231173_237661 m_207bba 662702 10966388 - -17.0557 -584.39 -1.06598 -4.26391 -6.76854 Cc1cc(CNCc2nncn2C)nn1C 1 w2 3PRP -3.9025 -3.35 -0.5524999999999998 -0.3614100000000002
AB1_1471692_1475190 m_4bba 17665396 13311534 - -17.5729 -576.907 -1.0337 -4.26206 -6.83431 CCc1nncn1N=Cc1cc(Br)ccc1Br 1 w2 3PRP -3.6491910142966657 -2.954083912942536 -0.6951071013541297 -0.6128689857033343
AB170_985366_986425 m_271570bba 9176412 11652526 - -19.5277 -580.278 -0.929889 -4.26129 -7.078 Cn1nnc2ccc(-c3ccc(-n4cccn4)cc3)cc21 1 w2 3PRP -3.7350174092792456 -3.116806126240679 -0.6182112830385664 -0.5262725907207542
AB42_777457_779904 m_27bbd 15077380 60868 - -21.2507 -589.08 -0.850027 -4.25014 -7.26763 Clc1ccc(-c2cc(CNc3nnnn3-c3ccccc3)on2)cc1 1 w2 3PRP -3.5806 -3.004 -0.5766 -0.66954
AB12_4219_11822 m_11bbb 7115748 5344980 - -16.4422 -583.513 -1.09615 -4.24535 -6.66698 Cn1ncnc1NC(=O)Cc1ccon1 1 w2 3PRP -3.827540341611917 -3.161903603843735 -0.6656367377681818 -0.4178096583880832
AB13_18274_32475 m_11bbc 52878 20023808 - -20.7952 -584.515 -0.866467 -4.2448 -7.20929 O=C(Nc1ccc(-n2cnnn2)cc1)c1csc2c(Cl)cccc12 1 w2 3PRP -3.942249616864293 -3.250472888673277 -0.6917767281910159 -0.3025503831357068
AB1_1471692_1471933 m_4bba 17665396 66938 - -17.4935 -577.182 -1.02903 -4.24279 -6.80341 CCc1nncn1N=Cc1ccc(C)cc1C 1 w2 3PRP -3.6938175693033513 -3.0268446004534355 -0.6669729688499157 -0.548972430696649
AB1_1471686_1475419 m_4bba 17547962 13973938 - -16.4173 -581.661 -1.09449 -4.23893 -6.65689 Cc1nc(C=Nn2cnnc2C)oc1C 1 w2 3PRP -4.39377050682744 -4.00182459219125 -0.3919459146361905 0.1548405068274405
AB71_236008_238736 m_207bba 19898446 21418302 - -21.5768 -589.753 -0.829878 -4.23156 -7.28333 Clc1cc(Br)c2oc(CNCc3nnnn3-c3ccc(Br)cc3)cc2c1 1 w2 3PRP -3.643249442462045 -2.9597847115054736 -0.6834647309565716 -0.5883105575379548
AB146_802250_808964 m_270004bba 9865848 15738260 - -21.5418 -583.525 -0.828532 -4.2247 -7.27151 Cc1c(CNCCc2nnnn2-c2ccccc2)ccc2ccccc12 1 w2 3PRP -4.072547662279529 -3.5753932597042337 -0.4971544025752954 -0.1521523377204712
AB1_1471686_1473174 m_4bba 17547962 5819744 - -17.9089 -582.677 -0.994939 -4.22117 -6.83353 Cc1ccn2c(C=Nn3cnnc3C)cnc2c1 1 w2 3PRP -3.7731217844114178 -3.16642416615336 -0.6066976182580577 -0.4480482155885821
AB170_985281_990334 m_271570bba 9176148 21747160 - -18.3789 -576.911 -0.967311 -4.21641 -6.88761 Cc1cc(-c2ccc(F)cc2)ccc1-n1cnnn1 1 w2 3PRP -3.645645426937097 -3.186355127728232 -0.459290299208865 -0.570764573062903
AB7_1720883_1724917 m_7bmb 10016242 20869254 - -16.8557 -577.388 -1.05348 -4.21393 -6.6892 COC(=O)c1cc(Cn2ccnn2)nn1C 1 w2 3PRP -3.94175 -3.43725 -0.5044999999999997 -0.2721800000000005
AB13_18274_22826 m_11bbc 52878 53610 - -19.7536 -584.029 -0.89789 -4.21148 -7.04972 Cc1ccc(C)c(C(=O)Nc2ccc(-n3cnnn3)cc2)c1 1 w2 3PRP -3.738048159862918 -3.118913279566225 -0.6191348802966932 -0.4734318401370818
AB30_369646_371901 m_22bbg 20611240 60194 - -17.3626 -586.312 -1.02133 -4.21104 -6.7525 Cc1nc(CC(=O)NCc2nnnn2C)cs1 1 w2 3PRP -3.688724321177588 -3.075351725460702 -0.6133725957168861 -0.5223156788224115
AB163_916345_918522 m_270302bba 9450708 17794570 - -20.6281 -584.831 -0.859506 -4.2107 -7.15138 Cn1cc(-c2ccc(NCc3cccc4c3nnn4C)nn2)cn1 1 w2 3PRP -3.585236486853645 -2.9610248507343986 -0.6242116361192465 -0.6254635131463551
AB131_602473_608066 m_240690bbc 21553852 12421074 - -18.8202 -584.641 -0.941008 -4.20832 -6.93341 Cn1nnnc1-c1ccc(NC(=O)CC(O)CN)cc1 1 w2 3PRP -4.446197566460581 -3.8536395524231377 -0.5925580140374436 0.2378775664605816
AB42_777457_780050 m_27bbd 15077380 210123 - -20.1806 -587.427 -0.877417 -4.20795 -7.09618 Clc1ccc(-c2cc(CNc3ccc4nnnn4n3)on2)cc1 1 w2 3PRP -3.8352056177517766 -3.267629382688418 -0.5675762350633584 -0.3727443822482237
AB160_815823_820903_578239 m_270004bba 11569220 11687072 - -18.3404 -583.845 -0.965286 -4.20759 -6.87319 Cn1cc(CCNCc2cc3cnccc3o2)nn1 1 all 3PRP -3.5775089539775395 -3.026681776954321 -0.5508271770232187 -0.6300810460224602
AB170_985287_989975 m_271570bba 9176162 21746262 - -19.2793 -585.238 -0.918063 -4.20709 -6.98799 Nc1ncnn1-c1ccc(-c2ccc3c(c2)CCO3)cc1 1 w2 3PRP -3.612378954966618 -2.916045667223566 -0.6963332877430517 -0.5947110450333821
AB72_239594_240307 m_207bca 10902010 109773 - -16.8105 -581.222 -1.05066 -4.20262 -6.67125 CSc1ccc(CNc2nncn2C)cc1 1 w2 3PRP -3.68175 -3.01375 -0.6680000000000001 -0.5208699999999995
AB15_1807626_1811492_1658400 m_7bbb 214619 9630602 - -16.265 -581.689 -1.08434 -4.19961 -6.59515 Cc1nnc(SCc2cccc(O)c2)[nH]1 1 all 3PRP -3.9566397864854967 -3.3565855667130946 -0.6000542197724021 -0.2429702135145031
AB39_275151_286063_801571 m_22bbb 16735250 12216476 - -19.6956 -457.704 -0.895255 -4.19912 -7.02902 Cc1cc(NC(=O)c2cn(C3CC3)nn2)nc2ccccc12 1 all 3PRP -3.564929178182162 -2.910829380403149 -0.6540997977790131 -0.6341908218178376
AB72_239599_241084 m_207bca 10951902 7834768 - -16.7938 -586.25 -1.04961 -4.19845 -6.66463 Cn1cc(NCc2ccc(F)c(Cl)c2)nn1 1 w2 3PRP -3.687 -3.118 -0.569 -0.5114500000000004
AB170_985366_987408 m_271570bba 9176412 13192798 - -19.2385 -581.725 -0.916118 -4.19818 -6.97318 Cn1nnc2ccc(-c3cnc(-n4ccnc4)nc3)cc21 1 w2 3PRP -3.790226535508952 -3.204093282335076 -0.5861332531738759 -0.4079534644910478
AB3_1481386_1484525 m_4dca 140974 12496754 - -18.7603 -586.322 -0.938017 -4.19494 -6.91137 Cc1noc2ncc(C=NNc3cccc(Br)c3)cc12 1 w2 3PRP -4.653928281570312 -4.426967381854083 -0.2269608997162286 0.4589882815703117
AB170_985455_989315 m_271570bba 10145508 19898364 - -20.1109 -551.286 -0.874387 -4.19341 -7.07168 Cn1cc2ccc(-c3cccc(-n4nnnc4CN)c3)cc2n1 1 w2 5V5H -3.957395064389222 -3.343945658233308 -0.6134494061559139 -0.2360149356107781
AB170_985299_990334 m_271570bba 9176186 21747160 - -18.7528 -582.086 -0.937641 -4.19326 -6.9086 CSc1ccc(-c2ccc(-n3cnnn3)c(C)c2)cc1 1 w2 3PRP -3.762855192536646 -3.144806003555704 -0.6180491889809416 -0.4304048074633546
AB170_985764_987718 m_271570bba 14468016 13780302 - -18.2441 -588.059 -0.960217 -4.18549 -6.8371 Cc1cc(-c2cccc(-n3cnnn3)c2)c(C)cn1 1 w2 3PRP -4.035422758783181 -3.4160002773326643 -0.6194224814505165 -0.1500672412168189
AB231_1298324_1301689_281144 m_274090bba 12937946 21002088 - -18.7147 -582.776 -0.935734 -4.18473 -6.89455 CCCC(C)N1C=C(c2ccc3cccnc3c2)N=N1 1 all 3PRP -3.62913832748216 -3.0457481921524634 -0.583390135329696 -0.5555916725178407
AB25_262120_265627 m_22bbb 16700636 339748 - -17.2462 -582.136 -1.01448 -4.18283 -6.70726 Cc1cc(NC(=O)CCn2cccn2)cnn1 1 w2 3PRP -3.76997375556476 -3.191283754228069 -0.5786900013366907 -0.4128562444352401
AB170_985366_988243 m_271570bba 9176412 15414018 - -19.1641 -580.976 -0.912575 -4.18194 -6.94621 Cn1nnc2ccc(-c3cnc(-c4ncco4)nc3)cc21 1 w2 3PRP -3.4912680258856423 -3.1667780231047216 -0.3244900027809207 -0.6906719741143577
AB146_798492_808758 m_270004bba 7566008 15095490 - -18.6749 -590.223 -0.933747 -4.17584 -6.8799 Brc1cc(CNc2cccc(-n3cnnn3)c2)ccn1 1 w2 3PRP -3.630703575066408 -3.052456396084963 -0.578247178981445 -0.5451364249335922
AB22_10992_17518_1639227 m_11bbb 16700634 10126638 - -18.1982 -582.087 -0.9578 -4.17495 -6.81989 Cc1cc(NC(=O)c2cc(C#N)ccc2Cl)cnn1 1 all 3PRP -3.799353968630373 -3.1106479355509467 -0.6887060330794261 -0.3755960313696271
AB7_1720883_1721554 m_7bmb 10016242 5327 - -16.1668 -576.479 -1.07779 -4.17425 -6.55531 O=C(Cn1ccnn1)c1cccc(Cl)c1 1 w2 3PRP -3.735879735751674 -3.1784283327875533 -0.5574514029641207 -0.4383702642483258
AB71_235847_236463 m_207bba 18367154 109723 - -18.1627 -583.74 -0.95593 -4.1668 -6.80657 Cc1cnc2c(NCc3ccc(Cl)cc3)cnn2c1 1 w2 3PRP -3.6683575845902814 -3.10353604780096 -0.5648215367893217 -0.4984424154097189
AB22_11277_15622_1254248 m_11bbb 18052532 5136170 - -19.0829 -587.134 -0.90871 -4.16423 -6.91679 Cc1cnnc(NC(=O)c2cc(-n3cccn3)ccn2)c1 1 all 3PRP -4.095513363949105 -3.633982526099981 -0.4615308378491241 -0.0687166360508948
AB170_985764_992068 m_271570bba 14468016 21751810 - -19.9524 -585.846 -0.867495 -4.16036 -7.01594 CN(C)S(=O)(=O)c1cccc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.5209743957677646 -2.9934329282033656 -0.527541467564399 -0.6393856042322352
AB170_985764_988237 m_271570bba 14468016 15345104 - -19.0635 -582.765 -0.907784 -4.15999 -6.90974 Clc1c[nH]c2ccc(-c3cccc(-n4cnnn4)c3)cc12 1 w2 3PRP -3.848490712201962 -3.346371346768944 -0.502119365433018 -0.3114992877980378
AB4_1696812_1697642 m_6bba 13163522 6725418 - -17.6478 -585.515 -0.980431 -4.15962 -6.73388 CCCn1cc(C(=O)C=Cc2cnnn2C)nn1 1 w2 3PRP -3.5176205341426785 -2.870853531617384 -0.6467670025252947 -0.6419994658573218
AB72_239022_241255 m_207bca 7021610 9478516 - -18.5655 -571.621 -0.928276 -4.15138 -6.8396 Cn1cc(-c2ccc(CNc3ccn(C)n3)cc2)cn1 1 w2 3PRP -3.6593252451784055 -3.1233397509717062 -0.5359854942066993 -0.4920547548215941
AB146_805270_807859 m_270004bba 17830760 11559916 - -16.5865 -587.47 -1.03666 -4.14663 -6.58236 Cc1cnc(CNCc2ncnn2C)cn1 1 w2 3PRP -3.66975 -3.106 -0.5637500000000002 -0.4768799999999999
AB146_798762_806245 m_270004bba 8146000 7547442 - -18.9776 -575.39 -0.903694 -4.14125 -6.87862 Cc1ccc(-n2cc(C)cn2)c(NCc2ccccc2)c1 1 w2 3PRP -3.443260090033724 -2.9614349883926527 -0.4818251016410713 -0.6979899099662763
AB170_985366_991944 m_271570bba 9176412 21751452 - -18.0504 -585.089 -0.950022 -4.14105 -6.7645 Cn1nnc2ccc(-c3ccc4occc4c3)cc21 1 w2 3PRP -3.784441945928786 -3.0904593509703373 -0.6939825949584488 -0.3566080540712137
AB170_985764_988836 m_271570bba 14468016 16913790 - -18.9729 -580.151 -0.90347 -4.14022 -6.87691 N#CCc1cc(Cl)cc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.511780507567825 -3.062906307352389 -0.4488742002154362 -0.6284394924321752
AB97_1692676_1705149_723780 m_527bbb 13657202 14052172 - -16.0064 -579.55 -1.06709 -4.13282 -6.49026 CCCCN(C)NC(=O)Cn1ncnn1 1 all 3PRP -3.560562689613352 -3.025832788946981 -0.5347299006663713 -0.5722573103866475
AB160_815990_819989_1612541 m_270004bba 11983782 8127820 - -17.0354 -580.431 -1.00208 -4.13168 -6.62524 CCn1cc(CNCc2cnn(C)c2C)nn1 1 all 3PRP -3.522344882402664 -3.0896613273378457 -0.4326835550648185 -0.609335117597336
AB39_275503_284629_1032781 m_22bbb 19493306 10268506 - -18.9258 -583.346 -0.901228 -4.12994 -6.85984 Cn1cc(C(=O)Nc2cc(-c3cccnc3)nn2C)nn1 1 all 3PRP -3.817503771788451 -3.5268375419941087 -0.2906662297943421 -0.3124362282115496
AB3_1481393_1483292 m_4dca 397624 7831678 - -18.4684 -585.608 -0.923419 -4.12965 -6.80381 Cc1n[nH]c2ncc(C=NNc3cccc(Cl)c3)cc12 1 w2 3PRP -3.964772130904877 -3.2957405920369403 -0.6690315388679369 -0.1648778690951227
AB146_798919_807620 m_270004bba 8156068 10115304 - -18.464 -573.52 -0.9232 -4.12868 -6.80219 Cc1noc(-c2cccc(NCc3nnn(C)n3)c2)n1 1 w2 3PRP -3.600293050572411 -3.229552979902946 -0.370740070669465 -0.5283869494275892
AB72_239909_241397 m_207bca 14048676 10966388 - -18.4573 -586.067 -0.922863 -4.12717 -6.79971 Cc1cc(CNc2cn(-c3ccccc3)nn2)nn1C 1 w2 3PRP -3.731773847649399 -3.169849964903702 -0.5619238827456972 -0.3953961523506004
AB170_985764_989157 m_271570bba 14468016 18528152 - -17.9768 -587.562 -0.946148 -4.12416 -6.73692 Cc1cnc(-c2cccc(-n3cnnn3)c2)c(O)c1 1 w2 3PRP -3.711717158291818 -3.28752746636515 -0.4241896919266681 -0.4124428417081818
AB42_774667_781067 m_27bbd 10228242 11944802 - -18.443 -584.121 -0.92215 -4.12398 -6.79446 Cn1nncc1CNc1ccc(-c2ccnn2C)nn1 1 w2 3PRP -3.482005054562672 -2.9495972691199728 -0.5324077854426994 -0.6419749454373282
AB72_239594_240729 m_207bca 10902010 1291462 - -15.9698 -577.797 -1.06466 -4.1234 -6.47546 CCc1nc(CNc2nncn2C)cs1 1 w2 3PRP -3.516668878356334 -2.9238442274968524 -0.5928246508594817 -0.6067311216436662
AB22_11277_11956_1677725 m_11bbb 18052532 53597 - -17.4928 -581.443 -0.971823 -4.1231 -6.67476 Cc1cnnc(NC(=O)c2cccc(Cl)c2Cl)c1 1 all 3PRP -3.711603494448189 -3.177030767871158 -0.5345727265770308 -0.4114965055518111
AB72_239925_241600 m_207bca 14425904 12635164 - -16.9908 -583.076 -0.999458 -4.12087 -6.6079 CCCn1cc(CNc2cn(CC)nn2)nn1 1 w2 3PRP -3.4449760180160736 -2.9278900654386115 -0.517085952577462 -0.6758939819839265
AB1_1471692_1473109 m_4bba 17665396 5128868 - -17.9591 -577.901 -0.945213 -4.12009 -6.73027 CCc1nncn1N=Cc1cnc2ccc(Br)cn12 1 w2 3PRP -3.4297652213648977 -2.8704496621884688 -0.559315559176429 -0.6903247786351026
AB1_1471686_1472339 m_4bba 17547962 67641 - -15.4046 -581.35 -1.10033 -4.11704 -6.39156 Cc1nc(C=Nn2cnnc2C)cs1 1 w2 3PRP -4.186380093316216 -3.569273885740428 -0.6171062075757878 0.0693400933162156
AB42_773449_780261 m_27bbd 7963728 3081204 - -17.9426 -580.505 -0.944346 -4.11631 -6.72409 CCc1nnc2ccc(NCc3ccn(C)n3)nn12 1 w2 3PRP -3.4467419856713195 -2.7692773235515507 -0.6774646621197689 -0.6695680143286808
AB170_985456_989315 m_271570bba 10145510 19898364 - -19.7396 -482.712 -0.858245 -4.116 -6.94113 Cn1cc2cc(-c3cccc(-n4nnnc4CN)c3)ccc2n1 1 w2 5V5H -3.696960561231936 -3.199445169291755 -0.4975153919401807 -0.4190394387680638
AB170_985764_986304 m_271570bba 14468016 11652208 - -18.8538 -587.348 -0.897801 -4.11424 -6.83376 COc1ccc(-c2cccc(-n3cnnn3)c2)c(OC)c1 1 w2 3PRP -3.552805470932192 -2.9788924196115323 -0.5739130513206598 -0.5614345290678076
AB146_798492_806278 m_270004bba 7566008 7547526 - -18.3915 -581.098 -0.919575 -4.11246 -6.77548 Oc1cccc(CNc2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.704493818323901 -3.1380977996232047 -0.5663960187006962 -0.4079661816760986
AB28_320711_327467 m_22bbe 20850136 7107428 - -19.714 -583.535 -0.857129 -4.11065 -6.9321 Cn1nnnc1-c1ccc(NC(=O)Cc2cccc(I)c2)cc1 1 w2 3PRP -3.5520430434622687 -3.0245015758978697 -0.527541467564399 -0.558606956537731
AB25_257704_268688 m_22bbb 678020 6107714 - -19.2763 -586.621 -0.876193 -4.10971 -6.87937 Cc1cncc(C(=O)Nc2cccc(-n3nnnc3C)c2)c1 1 w2 3PRP -3.54510151156109 -3.066892304775456 -0.478209206785634 -0.5646084884389095
AB160_816614_820838_275045 m_270004bba 13434146 10966390 - -17.4342 -583.343 -0.968564 -4.10927 -6.65237 Cc1cc(CNCCCc2nnnn2C)nn1C 1 all 3PRP -4.038286827356373 -3.482972301864537 -0.5553145254918359 -0.0709831726436274
AB146_802250_808965 m_270004bba 9865848 15738300 - -20.9455 -575.919 -0.805597 -4.10775 -7.07023 Brc1cc(CNCCc2nnnn2-c2ccccc2)cc2ccccc12 1 w2 3PRP -3.676393069300398 -3.198458047968644 -0.4779350213317537 -0.4313569306996023
AB71_231176_237668 m_207bba 662710 11245486 - -18.8138 -586.097 -0.895895 -4.1055 -6.81925 Cc1cc(CNCc2nncn2-c2ccccc2)n(C)n1 1 w2 3PRP -3.875986166371697 -3.26759468839375 -0.6083914779779471 -0.2295138336283031
AB4_1696812_1697381 m_6bba 13163522 220104 - -17.4166 -581.093 -0.967588 -4.10513 -6.64567 CCCn1cc(C(=O)C=Cc2cnn(C)c2)nn1 1 w2 3PRP -3.4945217126239183 -2.801792769321497 -0.6927289433024213 -0.6106082873760816
AB170_985415_987267 m_271570bba 10145128 12544990 - -16.9167 -586.383 -0.995097 -4.10289 -6.57907 CC(C)n1ccc(-c2ccc3nonc3c2)n1 1 w2 3PRP -3.76997375556476 -3.3758533648807187 -0.3941203906840411 -0.3329162444352405
AB104_1768899_1774488_1185715 m_527dcb 9582000 10268508 - -18.8008 -585.637 -0.895275 -4.10267 -6.81453 Cn1cc(C(=O)Nc2nc(-c3ccccc3)nn2C)nn1 1 all 3PRP -4.311767293172974 -3.623508067368654 -0.6882592258043196 0.2090972931729737
AB170_985456_986234 m_271570bba 10145510 11651876 - -16.3998 -577.534 -1.02499 -4.09995 -6.50827 Cn1cnc(-c2ccc3nn(C)cc3c2)n1 1 w2 3PRP -3.6755 -3.09075 -0.5847500000000001 -0.4244499999999997
AB160_812323_820678_1220636 m_270004bba 8288638 10340508 - -17.8633 -582.558 -0.940175 -4.09813 -6.69439 Brc1ccn2cc(CNCc3ccccc3)nc2c1 1 all 3PRP -3.577050122509799 -3.149878026042813 -0.427172096466986 -0.5210798774902012
AB97_1696208_1702000_1743697 m_527bbb 21504884 8752054 - -17.8495 -586.444 -0.939445 -4.09495 -6.68919 Cn1nnc2ccc(C(=O)NCCCCC#N)cc21 1 all 3PRP -3.651839651751602 -3.0746296653332683 -0.5772099864183335 -0.443110348248398
AB1_1471686_1471887 m_4bba 17547962 66872 - -16.8821 -581.637 -0.993065 -4.09451 -6.56564 COc1ccc(O)c(C=Nn2cnnc2C)c1 1 w2 3PRP -3.4731101505202884 -2.92206921043774 -0.5510409400825482 -0.6213998494797113
AB146_803600_809154 m_270004bba 13434146 16724378 - -19.2026 -587.393 -0.872843 -4.094 -6.85306 Cn1nnnc1CCCNCc1ncnn1-c1ccccc1 1 w2 3PRP -3.6401890310556926 -3.103562827988621 -0.5366262030670716 -0.4538109689443077
AB217_1285065_1288030 m_274090bba 12937398 12385754 - -21.2587 -587.209 -0.787359 -4.09124 -7.08623 C1=C(CNCc2ccccc2)N=NN1Cc1nnnn1Cc1ccccc1 1 w2 3PRP -3.835722738406144 -3.1382836132250755 -0.6974391251810683 -0.2555172615938561
AB112_929185_936762 m_2708bba 10228276 5903584 - -20.0377 -584.257 -0.834903 -4.09017 -6.94667 Cc1noc2ncc(C(=O)NNC(=O)NCc3cnnn3C)cc12 1 w2 3PRP -3.3972381490950365 -3.1786211895516376 -0.2186169595433988 -0.6929318509049631
AB170_985762_986959 m_271570bba 14467990 12089864 - -19.1838 -584.979 -0.871989 -4.08999 -6.84635 Cc1nn(C)c2ncc(-c3cccc(-n4cccn4)c3)cc12 1 w2 3PRP -3.627823389507067 -3.179888684443929 -0.4479347050631377 -0.4621666104929334
AB28_319883_337116 m_22bbe 58530 19889818 - -19.6098 -578.033 -0.852599 -4.08892 -6.89546 O=C(Cc1ccc(Cl)c(Br)c1)Nc1ccc(-n2cnnn2)cc1 1 w2 3PRP -3.781617413339108 -3.2492801142513965 -0.5323372990877115 -0.3073025866608918
AB83_1584817_1600238 m_527bbb 284008 2163484 - -19.1599 -576.304 -0.870903 -4.0849 -6.83783 O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(Br)c(F)c1 1 w2 3PRP -3.6297421959542673 -3.1184868781335138 -0.5112553178207535 -0.4551578040457329
AB72_240090_241397 m_207bca 16735838 10966388 - -17.3149 -586.708 -0.96194 -4.08117 -6.60688 CCCCn1cc(NCc2cc(C)n(C)n2)nn1 1 w2 3PRP -3.399533701684525 -2.745695631347364 -0.6538380703371609 -0.6816362983154751
AB170_985444_986466 m_271570bba 10145424 11652640 - -17.7881 -568.449 -0.936218 -4.08088 -6.66622 Cc1cc(-c2cc(-c3ccccc3)ccn2)n(C)n1 1 w2 3PRP -3.854872576227049 -3.2822509044861268 -0.5726216717409223 -0.2260074237729505
AB42_775449_781632 m_27bbd 11983738 14952334 - -18.6955 -584.71 -0.890262 -4.07969 -6.77638 CCn1cc(CNc2cc(-c3ccccc3)cnn2)nn1 1 w2 3PRP -3.4548256382162315 -3.0153348072809427 -0.4394908309352887 -0.6248643617837688
AB83_1596784_1599899 m_527bbb 21288856 1039670 - -15.7947 -585.387 -1.05298 -4.07816 -6.40442 Cn1nnnc1CNC(=O)c1ccon1 1 w2 3PRP -4.131956832623819 -3.560562689613352 -0.5713941430104672 0.0537968326238198
AB170_985455_986235 m_271570bba 10145508 11651878 - -16.3115 -580.821 -1.01947 -4.07786 -6.47321 Cn1cc2ccc(-c3ncnn3C)cc2n1 1 w2 3PRP -3.9325 -3.33625 -0.59625 -0.1453600000000001
AB170_985764_991509 m_271570bba 14468016 21750200 - -19.5497 -590.09 -0.849986 -4.07639 -6.87433 c1ccc(-c2cccc(-c3cccc(-n4cnnn4)c3)n2)nc1 1 w2 3PRP -3.905057946460897 -3.314545125851261 -0.5905128206096362 -0.1713320535391029
AB72_239924_241404 m_207bca 14425816 11245486 - -16.8009 -585.701 -0.988286 -4.07481 -6.53404 Cc1cc(CNc2cn(C(C)C)nn2)n(C)n1 1 w2 3PRP -3.413931458011423 -3.049885484831887 -0.364045973179536 -0.6608785419885774
AB3_1481392_1483292 m_4dca 393324 7831678 - -18.206 -582.337 -0.9103 -4.07098 -6.70714 Cc1cccc(NN=Cc2cnc3[nH]nc(C)c3c2)c1 1 w2 3PRP -3.5526648026516656 -2.987610424737469 -0.5650543779141968 -0.518315197348334
AB160_815990_819970_125782 m_270004bba 11983782 8127768 - -16.7752 -578.268 -0.986777 -4.06858 -6.52406 CCn1cc(CNCc2cn(C)nc2C)nn1 1 all 3PRP -3.514098671151429 -3.042851951705833 -0.4712467194455958 -0.554481328848571
AB22_7723_12445_697640 m_11bbb 5819102 54472 - -17.7166 -580.394 -0.932454 -4.06447 -6.63941 Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2I)ncn1 1 all 3PRP -3.8716199247996 -3.24669146573619 -0.6249284590634101 -0.1928500752004001
AB146_805653_808709 m_270004bba 20030194 14924998 - -20.3151 -580.191 -0.812603 -4.06301 -6.94766 c1cc(CNCc2cccc(-n3ccnn3)c2)cc(-c2nnn[nH]2)c1 1 w2 3PRP -3.387 -3.1162 -0.2707999999999999 -0.6760100000000002
AB160_818473_820838_1013752 m_270004bba 18908948 10966390 - -17.7094 -582.353 -0.932071 -4.0628 -6.63669 Cc1cc(CNCc2cn(C(C)(C)C)nn2)nn1C 1 all 3PRP -3.3719524564295167 -2.738994446680637 -0.6329580097488798 -0.6908475435704835
AB42_774395_779904 m_27bbd 9743290 60868 - -18.6173 -581.26 -0.886537 -4.06263 -6.74802 Cc1cc(CNc2nnnn2-c2ccccc2)ccc1I 1 w2 3PRP -3.4277666198269685 -2.783587407850319 -0.6441792119766494 -0.6348633801730319
AB170_985415_989059 m_271570bba 10145128 17800060 - -16.7464 -576.925 -0.985084 -4.06161 -6.51287 COCn1cnc(-c2ccc3nonc3c2)n1 1 w2 3PRP -4.192713350003088 -3.703033923054732 -0.4896794269483564 0.1311033500030882
AB48_1457958_1460320 m_34bea 1952206 1282716 - -16.7464 -583.205 -0.985084 -4.0616 -6.51287 Cn1cc(-c2nc(Cn3ccnn3)cs2)cn1 1 w2 3PRP -4.138142834369914 -3.676840075550808 -0.4613027588191056 0.0765428343699134
AB83_1591825_1602121 m_527bbb 11687712 7764072 - -18.1633 -583.234 -0.908167 -4.06145 -6.69143 Cn1cc(CNC(=O)c2ccc3c(c2)ncn3C)nn1 1 w2 3PRP -4.14231592831836 -3.5341054384384174 -0.6082104898799425 0.0808659283183601
AB231_1296858_1301037_866824 m_274090bba 12934710 12385736 - -18.6075 -586.329 -0.886073 -4.06049 -6.74449 OCCN1C=C(c2cccc(NCc3ccco3)c2)N=N1 1 all 3PRP -3.4135824569616293 -2.768748591314272 -0.6448338656473571 -0.6469075430383704
AB42_777545_781712 m_27bbd 15108788 15414346 - -19.4585 -558.992 -0.84602 -4.05737 -6.84225 Cn1cc(-c2ccc(CNc3ccc4nccn4n3)cc2)cn1 1 w2 3PRP -3.6143888532653343 -3.0864303568728206 -0.5279584963925137 -0.4429811467346654
AB170_985764_988272 m_271570bba 14468016 15480108 - -18.5801 -584.451 -0.884766 -4.05451 -6.73454 c1cc(-c2ccc3ccncc3c2)cc(-n2cnnn2)c1 1 w2 3PRP -4.083729597876362 -3.470973762093695 -0.6127558357826666 0.029219597876362
AB170_985415_987985 m_271570bba 10145128 14571838 - -16.7088 -583.567 -0.982872 -4.05249 -6.49825 OCCn1cnc(-c2ccc3nonc3c2)n1 1 w2 3PRP -4.745209503835855 -4.1020050262395 -0.6432044775963552 0.6927195038358551
AB72_239743_240258 m_207bca 12889162 109713 - -18.1194 -583.271 -0.905968 -4.05161 -6.67523 Cn1cnc(-c2cccc(NCc3ccccc3)c2)n1 1 w2 3PRP -3.3552200002384343 -2.8516574917054816 -0.5035625085329527 -0.6963899997615659
AB1_1471686_1474032 m_4bba 17547962 9421156 - -15.6706 -580.769 -1.04471 -4.04613 -6.35411 C=Cn1cc(C=Nn2cnnc2C)cn1 1 w2 3PRP -4.110784523664552 -3.5553987118184085 -0.5553858118461439 0.0646545236645526
AB1_1471686_1471934 m_4bba 17547962 66939 - -16.1754 -580.856 -1.01096 -4.04384 -6.4192 Cc1ccc(C)c(C=Nn2cnnc2C)c1 1 w2 3PRP -3.563 -2.9745 -0.5885000000000002 -0.4808400000000001
AB42_778787_781632 m_27bbd 17847414 14952334 - -18.5298 -582.616 -0.882372 -4.04354 -6.71632 Brc1cn(CCNc2cc(-c3ccccc3)cnn2)nn1 1 w2 3PRP -3.698793239500071 -3.000932426525368 -0.697860812974703 -0.344746760499929
AB170_986046_989315 m_271570bba 19619122 19898364 - -18.9583 -526.178 -0.861743 -4.04193 -6.76591 N#Cc1cc(-c2cccc(-n3nnnc3CN)c2)ccc1F 1 w2 5V5H -3.7359161526993616 -3.137461741889163 -0.5984544108101986 -0.3060138473006382
AB28_320711_327236 m_22bbe 20850136 6724920 - -20.2054 -587.313 -0.808214 -4.04107 -6.91013 COC(=O)c1cc(C(=O)Nc2ccc(-c3nnnn3C)cc2)ccn1 1 w2 3PRP -3.3788 -2.9564 -0.4224000000000001 -0.6622700000000004
AB71_231173_236936 m_207bba 662702 1291462 - -16.1641 -571.035 -1.01025 -4.04101 -6.41471 CCc1nc(CNCc2nncn2C)cs1 1 w2 3PRP -3.4485 -2.98225 -0.46625 -0.5925099999999999
AB3_1481418_1484555 m_4dca 4906276 12635152 - -18.5157 -580.63 -0.881702 -4.04047 -6.71122 CCCn1cc(C=NNc2cnnc3ccccc23)nn1 1 w2 3PRP -3.4897405006539906 -2.871529217615424 -0.6182112830385664 -0.5507294993460095
AB231_1298324_1301284_54128 m_274090bba 12937946 14056484 - -18.0649 -582.684 -0.903247 -4.03944 -6.65518 CCCC(C)N1C=C(c2ccc3cnccc3c2)N=N1 1 all 3PRP -3.574354662033413 -2.9645789245692207 -0.6097757374641923 -0.4650853379665869
AB72_238962_240307 m_207bca 2990118 109773 - -16.1572 -585.905 -1.00983 -4.03931 -6.412 CSc1ccc(CNc2cnn(C)c2)cc1 1 w2 3PRP -3.6785 -3.08775 -0.5907499999999999 -0.3608100000000003
AB147_811974_816367 m_270004bca 8145954 7547542 - -18.0282 -584.922 -0.901408 -4.03122 -6.64163 Cc1ccc(CNc2cccc(-c3nnc[nH]3)c2)cc1 1 w2 3PRP -3.3733321508561827 -2.874241778278229 -0.4990903725779536 -0.6578878491438176
AB7_1720883_1723434 m_7bmb 10016242 8901864 - -16.6149 -580.387 -0.977345 -4.0297 -6.4617 Cn1cc(-c2cc(Cn3ccnn3)on2)cn1 1 w2 3PRP -4.33871979627496 -3.807809313070428 -0.5309104832045319 0.3090197962749599
AB72_239141_242002 m_207bca 7458232 15095486 - -18.0184 -584.194 -0.900921 -4.02904 -6.63804 Brc1cc(CNc2ccc(-n3ccnn3)cc2)ccn1 1 w2 3PRP -4.157521190565359 -3.707177099896901 -0.4503440906684579 0.1284811905653589
AB28_320711_329104 m_22bbe 20850136 9291930 - -20.1136 -587.682 -0.804546 -4.02273 -6.87877 Cn1nnnc1-c1ccc(NC(=O)Cc2ccc(C(N)=O)cc2)cc1 1 w2 3PRP -3.5236 -3.1056 -0.4180000000000001 -0.4991300000000001
AB25_262120_271122 m_22bbb 16700636 9475892 - -17.9899 -581.957 -0.899495 -4.02266 -6.62753 Cc1cc(NC(=O)c2ccc3oc(C)nc3c2)cnn1 1 w2 3PRP -3.8775654797823855 -3.3632698449574336 -0.5142956348249519 -0.1450945202176146
AB30_369646_387402 m_22bbg 20611240 20049444 - -17.5298 -581.648 -0.922621 -4.02161 -6.5694 COc1ccc(CC(=O)NCc2nnnn2C)cn1 1 w2 3PRP -3.535067043211486 -3.0273700241559327 -0.5076970190555534 -0.4865429567885138
AB72_239594_242088 m_207bca 10902010 15608830 - -15.5752 -581.597 -1.03834 -4.02149 -6.31541 Cn1cnnc1NCc1cccc(Br)n1 1 w2 3PRP -3.719096807918109 -3.088833318045288 -0.6302634898728208 -0.3023931920818912
AB25_257612_265272 m_22bbb 592004 292196 - -18.8619 -586.167 -0.857361 -4.02138 -6.7315 Cc1ccc(NC(=O)c2cnn(C)c2C)cc1-n1cnnn1 1 w2 3PRP -3.603092106409816 -2.94238308642378 -0.6607090199860357 -0.4182878935901839
AB170_985763_990334 m_271570bba 14467998 21747160 - -19.2844 -584.63 -0.838453 -4.02108 -6.78105 Cc1cc(-c2ccc(-n3cccn3)cc2)ccc1-n1cnnn1 1 w2 3PRP -3.657134308147035 -3.0436849019911203 -0.6134494061559148 -0.3639456918529653
AB72_239925_240307 m_207bca 14425904 109773 - -16.5774 -582.81 -0.97514 -4.02061 -6.44713 CCn1cc(NCc2ccc(SC)cc2)nn1 1 w2 3PRP -3.329286524873743 -2.8335437072994782 -0.4957428175742646 -0.6913234751262567
AB162_833537_835007_842240 m_270004bda 16662756 12496138 - -17.0358 -583.644 -0.946433 -4.01538 -6.50037 Cc1noc2ncc(CNCC3(O)COC3)cc12 1 all 3PRP -4.4505300807881305 -3.792213667503455 -0.6583164132846755 0.4351500807881301
AB160_815823_820678_1231375 m_270004bba 11569220 10340508 - -17.9572 -582.985 -0.897858 -4.01534 -6.61548 Cn1cc(CCNCc2cn3ccc(Br)cc3n2)nn1 1 all 3PRP -3.447122394113676 -3.122445323780706 -0.32467707033297 -0.568217605886324
AB28_320487_325266 m_22bbe 20832990 1944560 - -18.3901 -580.299 -0.875718 -4.01304 -6.66567 CC(CC(=O)Nc1cccc(-c2nnn(C)n2)c1)C1CC1 1 w2 3PRP -3.5364391291644925 -3.167869112555901 -0.3685700166085914 -0.4766008708355076
AB42_776275_781712 m_27bbd 13212760 15414346 - -17.943 -581.784 -0.897151 -4.01218 -6.61026 Cc1ccc(CNc2ccc3nccn3n2)cc1C#N 1 w2 3PRP -3.809141799670892 -3.1640361881622026 -0.6451056115086895 -0.2030382003291078
AB170_985366_987376 m_271570bba 9176412 13074566 - -17.9406 -557.699 -0.897031 -4.01165 -6.60938 Cn1nnc2ccc(-c3cnc4cccnc4c3)cc21 1 w2 3PRP -4.137620185565611 -3.446451573720425 -0.6911686118451859 0.1259701855656105
AB71_233558_237661 m_207bba 10228250 10966388 - -16.0424 -580.834 -1.00265 -4.01061 -6.36644 Cc1cc(CNCc2cnnn2C)nn1C 1 w2 3PRP -4.1425 -3.449 -0.6935000000000002 0.1318900000000002
AB170_985366_991374 m_271570bba 9176412 21749824 - -18.374 -582.265 -0.87495 -4.00953 -6.65983 Cn1nnc2ccc(-c3nnc(-c4ccccc4)o3)cc21 1 w2 3PRP -4.046196120755771 -3.707303737219275 -0.3388923835364958 0.036666120755771
AB22_11277_18405_149655 m_11bbb 18052532 12191792 - -18.798 -587.872 -0.854453 -4.00774 -6.70867 Cc1cnnc(NC(=O)c2cccc(Cn3cccn3)c2)c1 1 all 3PRP -3.69519481587544 -3.2065387739883806 -0.4886560418870593 -0.3125451841245601
AB42_773126_780050 m_27bbd 7143944 210123 - -18.3569 -587.628 -0.874138 -4.0058 -6.65364 FC(F)(F)Cn1cc(CNc2ccc3nnnn3n2)cn1 1 w2 3PRP -4.536531720116046 -4.079583457961878 -0.4569482621541683 0.5307317201160462
AB71_231173_237287 m_207bba 662702 7762916 - -16.5097 -585.121 -0.971161 -4.0042 -6.42082 Cc1ccc(CNCc2nncn2C)c(Br)c1 1 w2 3PRP -3.819451023072172 -3.250219911111898 -0.5692311119602742 -0.1847489769278278
AB146_800308_807730 m_270004bba 8294082 10686800 - -20.416 -588.133 -0.78523 -4.0039 -6.89148 COc1cc2ccccc2cc1CNCc1nnnn1-c1ccccc1 1 w2 3PRP -3.3739819889173184 -3.14805620123813 -0.2259257876791882 -0.6299180110826814
AB170_985366_986284 m_271570bba 9176412 11652150 - -15.5064 -580.02 -1.03376 -4.00374 -6.28755 Cn1nnc2ccc(-c3ccsc3)cc21 1 w2 3PRP -3.5649520707390536 -3.018345021144313 -0.5466070495947406 -0.438787929260946
AB13_18274_26081 m_11bbc 52878 3219096 - -18.7769 -589.013 -0.853495 -4.00325 -6.70115 Cc1ccc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1Cl 1 w2 3PRP -3.980670575075602 -3.3150579386133865 -0.6656126364622157 -0.0225794249243982
AB170_985366_988323 m_271570bba 9176412 15539620 - -16.9819 -580.65 -0.943437 -4.00267 -6.4798 Cn1nnc2ccc(-c3ccn(C(F)F)n3)cc21 1 w2 3PRP -3.8263904952608048 -3.2529268957185145 -0.5734635995422903 -0.1762795047391954
AB10_1742855_1750542 m_8bba 9865788 821406 - -20.7982 -587.61 -0.770303 -4.00261 -6.93272 S=C(NCCc1nnnn1-c1ccccc1)Nc1ccc2ccccc2c1 1 w2 3PRP -3.4533244101128813 -2.765892689597767 -0.6874317205151144 -0.5492855898871185
AB42_775212_780045 m_27bbd 11569174 205314 - -16.9788 -577.774 -0.943266 -4.00194 -6.47862 Cn1cc(CCNc2ccc3nncn3n2)nn1 1 w2 3PRP -3.772650379890627 -3.3059599043075054 -0.4666904755831216 -0.2292896201093732
AB25_259755_268381 m_22bbb 8801614 5344912 - -15.4901 -577.996 -1.03267 -3.99952 -6.28092 O=C(Cc1ccon1)NCc1nnn[nH]1 1 w2 3PRP -4.551530028462956 -3.959738173162463 -0.5917918553004933 0.5520100284629561
AB170_985762_989252 m_271570bba 14467990 19628384 - -17.4252 -584.365 -0.917117 -3.99762 -6.53021 Cc1cnc(-c2cccc(-n3cccn3)c2)cc1C 1 w2 3PRP -3.762876866944954 -3.4304534685665096 -0.3324233983784443 -0.234743133055046
AB146_798492_807069 m_270004bba 7566008 8283338 - -18.3179 -581.513 -0.872279 -3.99729 -6.63949 Clc1ccc(CNc2cccc(-n3cnnn3)c2)cc1Br 1 w2 3PRP -3.803537826813348 -3.158267525385518 -0.6452703014278298 -0.193752173186652
AB11_1570701_1574957_1492472 m_4bba 5137190 14940850 - -16.4754 -580.613 -0.969143 -3.99588 -6.40748 CCn1cc(Cl)c(C=NNc2cccnn2)n1 1 all 3PRP -3.754694011187471 -3.058131696083122 -0.696562315104349 -0.2411859888125289
AB22_10992_17569_901776 m_11bbb 16700634 10213092 - -18.3093 -584.887 -0.871873 -3.99543 -6.63641 Cc1cc(NC(=O)c2cc(-n3cccc3)ccn2)cnn1 1 all 3PRP -3.974620652758365 -3.5883749870406585 -0.3862456657177064 -0.0208093472416348
AB47_1454684_1455817 m_34bba 34950 2786662 - -20.3612 -586.126 -0.783121 -3.99315 -6.87297 Cc1ccc(-c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)cc1 1 w2 3PRP -3.441642055539992 -2.744449195123748 -0.6971928604162443 -0.551507944460008
AB146_798888_806873 m_270004bba 8155932 7549292 - -18.7287 -586.333 -0.851304 -3.99297 -6.68395 Cc1ccc(NCc2cnc(Cl)c(C)c2)cc1-n1cnnn1 1 w2 3PRP -3.3677185155532223 -2.850493577674511 -0.5172249378787113 -0.6252514844467778
AB72_240167_240406 m_207bca 17849616 109918 - -15.9716 -585.719 -0.998224 -3.9929 -6.33833 Cn1nncc1NCc1ccc(F)c(Br)c1 1 w2 3PRP -3.383 -2.74325 -0.6397499999999998 -0.6099000000000001
AB71_235868_238024 m_207bba 18711544 13438426 - -17.3903 -583.788 -0.915278 -3.98961 -6.51712 Clc1cc(Br)cc(CNc2cnn3ccccc23)c1 1 w2 3PRP -3.355434523590836 -2.709170401277464 -0.6462641223133718 -0.634175476409164
AB22_11277_13989_1005440 m_11bbb 18052532 550030 - -18.7081 -584.662 -0.850368 -3.98858 -6.6766 Cc1cnnc(NC(=O)Cc2ccc(-n3cnnn3)cc2)c1 1 all 3PRP -3.78601832104293 -3.234468067830966 -0.551550253211964 -0.2025616789570699
AB146_802811_807661 m_270004bba 11569676 10336240 - -15.9466 -582.82 -0.996661 -3.98664 -6.3284 Cn1cnc(CCCNCc2ccon2)n1 1 w2 3PRP -3.38125 -2.89525 -0.4860000000000002 -0.6053899999999999
AB170_985762_986960 m_271570bba 14467990 12089866 - -18.6988 -582.984 -0.849947 -3.9866 -6.67329 Cc1nc2cc(-c3cccc(-n4cccn4)c3)cnc2n1C 1 w2 3PRP -3.952528080516662 -3.546807117291935 -0.4057209632247267 -0.0340719194833383
AB71_233150_236498 m_207bba 8849986 109762 - -18.262 -577.121 -0.869621 -3.98511 -6.61926 Cn1cnc(-c2ccc(NCc3cccc(O)c3)cc2)n1 1 w2 3PRP -3.424056915692957 -3.013807282049291 -0.4102496336436658 -0.5610530843070434
AB146_802559_807859 m_270004bba 10686074 11559916 - -15.9356 -580.33 -0.995976 -3.9839 -6.32405 Cc1cc(CNCc2ncnn2C)ccn1 1 w2 3PRP -3.61575 -2.93325 -0.6824999999999997 -0.3681500000000004
AB112_932059_932831 m_2708bba 19898346 910448 - -20.6987 -585.29 -0.766618 -3.98347 -6.89957 O=C(NCCCSc1ccccc1)NCc1nnnn1-c1cccc(Br)c1 1 w2 3PRP -3.462562014419916 -3.156951271928873 -0.305610742491043 -0.520907985580084
AB83_1596784_1598062 m_527bbb 21288856 156860 - -18.2528 -580.617 -0.869183 -3.9831 -6.61593 Cn1nnnc1CNC(=O)c1ccc(-n2cccn2)cc1 1 w2 3PRP -3.382813734438354 -3.186417633225961 -0.1963961012123931 -0.6002862655616457
AB30_369238_377251 m_22bbg 19898320 6586096 - -19.5041 -584.274 -0.812669 -3.98125 -6.76168 Cc1ccc(C(=O)NCc2nnnn2-c2cccc(Br)c2)c(F)c1 1 w2 3PRP -3.3696813894887256 -2.843653467226038 -0.5260279222626876 -0.6115686105112745
AB170_985764_990334 m_271570bba 14468016 21747160 - -19.0894 -586.274 -0.829976 -3.98042 -6.71249 Cc1cc(-c2cccc(-n3cnnn3)c2)ccc1-n1cnnn1 1 w2 3PRP -4.050601007472735 -3.5045017570572554 -0.5460992504154794 0.0701810074727347
AB12_5831_13384 m_11bbb 12220148 9396328 - -19.4974 -584.107 -0.812391 -3.97989 -6.75937 Cn1nnnc1-c1ccc(NC(=O)c2ccc(Br)c(Cl)c2F)cc1 1 w2 3PRP -3.905303146577314 -3.555842609940248 -0.349460536637066 -0.0745868534226863
AB42_333513_342862_1349513 m_22bbe 20833674 10268506 - -17.3459 -579.983 -0.912943 -3.97942 -6.50049 CC(=O)Nc1cccc(NC(=O)c2cn(C)nn2)c1 1 all 3PRP -3.5307081442679453 -3.179243239978245 -0.3514649042897004 -0.4487118557320548
AB72_238962_241255 m_207bca 2990118 9478516 - -17.795 -584.097 -0.889748 -3.97907 -6.55572 Cn1cc(NCc2ccc(-c3cnn(C)c3)cc2)cn1 1 w2 3PRP -3.5142044334386693 -3.1291535277132057 -0.3850509057254636 -0.4648655665613308
AB1_1471686_1472727 m_4bba 17547962 1275848 - -17.7905 -573.527 -0.889527 -3.97809 -6.55409 Cc1nncn1N=Cc1cn(C)nc1-c1ccncc1 1 w2 3PRP -3.40821481130518 -2.8163276176609853 -0.5918871936441947 -0.5698751886948199
AB228_1314692_1318731 m_276436bbc 14077830 14091898 - -19.0771 -571.333 -0.82944 -3.97786 -6.70816 N#Cc1cccc(COC(=O)c2cn(-c3ccccc3)nn2)c1 1 w2 3PRP -3.310374837570119 -2.9661175399618886 -0.3442572976082303 -0.6674851624298812
AB119_1251969_1257914 m_2740bbb 11946014 10719826 - -18.6575 -579.041 -0.84807 -3.9778 -6.65856 Cn1ccc(C(=O)NS(=O)(=O)c2ccc3c(c2)nnn3C)n1 1 w2 3PRP -3.3719825298803348 -2.755406058179909 -0.6165764717004256 -0.605817470119665
AB160_812323_820963_1758538 m_270004bba 8288638 11973730 - -16.392 -574.732 -0.964236 -3.97565 -6.37504 COc1cncc(CNCc2ccccc2)c1 1 all 3PRP -3.3773085786309367 -2.781641083541703 -0.5956674950892338 -0.5983414213690632
AB22_10992_17359_395699 m_11bbb 16700634 9647740 - -16.8592 -583.183 -0.936621 -3.97375 -6.43298 C#Cc1cncc(C(=O)Nc2cnnc(C)c2)c1 1 all 3PRP -4.022023371389083 -3.536712417234716 -0.4853109541543667 0.048273371389083
AB163_916701_918522 m_270302bba 16636152 17794570 - -19.4659 -590.722 -0.811081 -3.97347 -6.74847 Cn1nnc2c(CNc3cncc(-c4ccccc4)c3)cccc21 1 w2 3PRP -3.522570374267443 -2.8548802952137944 -0.6676900790536484 -0.450899625732557
AB146_798492_806285 m_270004bba 7566008 7547546 - -18.2063 -583.602 -0.866969 -3.97295 -6.59907 Clc1cccc(Cl)c1CNc1cccc(-n2cnnn2)c1 1 w2 3PRP -3.300763807709621 -2.752164031656336 -0.548599776053285 -0.6721861922903791
AB137_696092_701795 m_269862bba 7193862 7200574 - -16.8507 -584.438 -0.936147 -3.97174 -6.42973 CSc1ccc(C(C)NCc2nncn2C)cc1 1 w2 3PRP -3.339193923023273 -2.8215917591947206 -0.5176021638285522 -0.6325460769767273
AB30_358623_383407 m_22bbg 1322824 14415542 - -19.0398 -579.644 -0.827816 -3.97007 -6.69503 Cc1cc(C(=O)NCc2nnnn2-c2ccccc2)c(C)cn1 1 w2 3PRP -3.624814573968188 -2.997603216484507 -0.6272113574836808 -0.3452554260318123
AB170_985764_987470 m_271570bba 14468016 13286508 - -17.2996 -575.232 -0.910504 -3.9688 -6.48312 Oc1ccc(Cl)c(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.901443970202773 -3.215490925929793 -0.68595304427298 -0.0673560297972271
AB108_632644_643291 m_2430bbb 12302526 11952628 - -20.9953 -587.863 -0.749833 -3.96774 -6.91411 COc1ccc(NC(=O)NCc2nnnn2-c2ccccc2)c2ccccc12 1 w2 3PRP -3.3049213519926828 -3.013321761066064 -0.2915995909266189 -0.6628186480073173
AB15_1807627_1811642_194493 m_7bbb 214620 10387998 - -16.8336 -586.964 -0.935199 -3.96771 -6.42322 CCc1nnc(SCc2ccc(OC)c(C)c2)[nH]1 1 all 3PRP -3.533648287849574 -2.902673336770777 -0.6309749510787968 -0.434061712150426
AB83_1596784_1601981 m_527bbb 21288856 7425874 - -16.8212 -578.261 -0.934514 -3.96481 -6.41851 CCc1ccccc1C(=O)NCc1nnnn1C 1 w2 3PRP -3.441488704034928 -2.86260395250354 -0.5788847515313877 -0.5233212959650722
AB231_1296830_1301037_866824 m_274090bba 12934610 12385736 - -19.8196 -559.396 -0.792783 -3.96392 -6.7782 C1=C(c2cccc(NCc3ccco3)c2)N=NN1CCn1cccn1 1 all 3PRP -3.6198 -2.955 -0.6648000000000001 -0.3441199999999997
AB146_803596_809348 m_270004bba 13432672 17781674 - -16.8123 -581.465 -0.934015 -3.96269 -6.41508 c1cc(CNCc2ccc3nonc3c2)cnn1 1 w2 3PRP -4.179236779072892 -3.6364144733820174 -0.5428223056908736 0.2165467790728921
AB146_798492_808307 m_270004bba 7566008 13287006 - -18.1544 -585.355 -0.864493 -3.96161 -6.58023 Clc1cncc(CNc2cccc(-n3cnnn3)c2)c1Cl 1 w2 3PRP -3.479266041922662 -2.841633366653093 -0.6376326752695691 -0.4823439580773376
AB22_11277_18652_1680054 m_11bbb 18052532 12547298 - -18.1514 -574.49 -0.86435 -3.96095 -6.57914 Cc1cnnc(NC(=O)c2ccnc(-n3cccc3)c2)c1 1 all 3PRP -3.7723326685096 -3.3077467801971725 -0.4645858883124276 -0.1886173314903998
AB170_985762_986929 m_271570bba 14467990 12052842 - -18.149 -584.196 -0.864239 -3.96044 -6.57829 Cc1csc2ccc(-c3cccc(-n4cccn4)c3)cc12 1 w2 3PRP -3.6010316246743463 -3.050904323389409 -0.5501273012849373 -0.3594083753256538
AB4_1696319_1698585 m_6bba 2055280 16970430 - -18.9849 -584.173 -0.825429 -3.95862 -6.67573 CCn1cc(C(=O)C=Cc2c(-c3ccccc3)nnn2C)cn1 1 w2 3PRP -3.654423620764293 -3.0121992254685024 -0.6422243952957905 -0.3041963792357069
AB108_632476_636987 m_2430bbb 11618476 4117142 - -20.1811 -585.99 -0.776195 -3.95783 -6.81218 O=C(NCc1cccc2ccccc12)Nc1cnnn1-c1ccccc1 1 w2 3PRP -3.5563699945958294 -3.148448433508406 -0.4079215610874231 -0.4014600054041706
AB25_262120_268686 m_22bbb 16700636 6107538 - -17.2491 -584.172 -0.907847 -3.95721 -6.46421 Cc1cc(NC(=O)c2cn(CC(N)=O)nn2)cnn1 1 w2 3PRP -3.917503071573712 -3.5499790659130723 -0.3675240056606395 -0.039706928426288
AB3_1481480_1484555 m_4dca 12214326 12635152 - -16.7849 -568.521 -0.932492 -3.95623 -6.40462 CCCn1cc(C=NNc2ccnc(C)c2)nn1 1 w2 3PRP -3.314445185681744 -2.922236624383605 -0.3922085612981387 -0.6417848143182563
AB170_985764_988370 m_271570bba 14468016 15548932 - -18.9625 -585.926 -0.824454 -3.95394 -6.66784 COC(=O)c1ccc(-c2cccc(-n3cnnn3)c2)c(OC)c1 1 w2 3PRP -3.428602510340481 -2.8795840581282026 -0.5490184522122785 -0.5253374896595187
AB30_363983_371994 m_22bbg 11945920 60364 - -14.2552 -581.109 -1.09655 -3.95368 -6.06259 CSCC(=O)NCCn1ccnn1 1 w2 3PRP -3.805798046301297 -3.5040411395547726 -0.3017569067465242 -0.147881953698703
AB160_815877_822517_578239 m_270004bba 11687736 20056600 - -17.2247 -557.654 -0.906565 -3.95162 -6.45507 Cc1cccc2c(CNCc3cn(C)nn3)c[nH]c12 1 all 3PRP -3.606874167912971 -3.158136992462153 -0.4487371754508178 -0.3447458320870291
AB71_231497_236749 m_207bba 1290690 121433 - -15.2959 -576.771 -1.01972 -3.94937 -6.20216 Cc1nc(CNCc2cnn(C)c2)cs1 1 w2 3PRP -3.309593368779112 -3.0118900489006344 -0.2977033198784773 -0.6397766312208883
AB25_257322_269589 m_22bbb 153417 7762958 - -18.5159 -588.712 -0.841632 -3.9476 -6.60801 O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cl)c(Br)c1 1 w2 3PRP -3.3668657126878 -2.848574771227311 -0.518290941460489 -0.5807342873121999
AB15_1807627_1811652_1410586 m_7bbb 214620 10427934 - -15.7895 -583.965 -0.986841 -3.94736 -6.26605 CCc1nnc(SCc2cccc(N)c2)[nH]1 1 all 3PRP -3.377 -2.978 -0.3989999999999996 -0.5703600000000004
AB146_798492_809608 m_270004bba 7566008 21432510 - -18.0859 -590.196 -0.861232 -3.94666 -6.55541 Oc1ccc(Cl)c(CNc2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.526619324103873 -3.010752231585987 -0.5158670925178859 -0.4200406758961272
AB80_1556321_1563358 m_512bba 15354030 11952618 - -20.5061 -587.186 -0.759487 -3.94641 -6.83538 O=C(NCc1ccc(CC2CC2)cc1)NCc1nnnn1-c1ccccc1 1 w2 3PRP -3.289934283932217 -2.963731381840079 -0.3262029020921382 -0.6564757160677832
AB1_1471686_1475212 m_4bba 17547962 13429360 - -15.2827 -585.087 -1.01885 -3.94599 -6.19685 Cc1nc(C=Nn2cnnc2C)sc1C 1 w2 3PRP -3.735621536861927 -3.2587281874989205 -0.4768933493630065 -0.2103684631380731
AB170_985668_986347 m_271570bba 13483764 11652340 - -18.9242 -572.579 -0.822791 -3.94597 -6.65439 c1ccc(-c2ccc(-c3ccc(-n4cnnn4)cc3)cc2)cc1 1 w2 5V5H -3.7632681449020855 -3.083928183904136 -0.6793399609979494 -0.1827018550979144
AB72_240167_241083 m_207bca 17849616 7834748 - -15.2808 -575.077 -1.01872 -3.94549 -6.19607 Cc1nn(C)cc1CNc1cnnn1C 1 w2 3PRP -3.3083023743303754 -2.7583387391689222 -0.5499636351614532 -0.6371876256696245
AB72_239022_241404 m_207bca 7021610 11245486 - -15.2792 -584.28 -1.01861 -3.94507 -6.19541 Cc1cc(CNc2ccn(C)n2)n(C)n1 1 w2 3PRP -3.6279525998373607 -3.0764397713374243 -0.5515128284999364 -0.3171174001626391
AB170_985764_991963 m_271570bba 14468016 21751496 - -18.4997 -586.272 -0.840895 -3.94415 -6.60222 COc1ccc(C(C)=O)cc1-c1cccc(-n2cnnn2)c1 1 w2 3PRP -3.3137787343152527 -2.763720886117778 -0.5500578481974747 -0.6303712656847473
AB101_524874_528512 m_2230bbc 10211998 2786674 - -18.0708 -580.661 -0.860515 -3.94337 -6.54995 CN(Cc1cn(-c2ccccc2)nn1)Cc1nncn1C 1 w2 3PRP -3.3760489798410385 -2.9167003208942743 -0.4593486589467641 -0.5673210201589614
AB170_985769_989175 m_271570bba 14571828 18795604 - -17.6264 -581.916 -0.881321 -3.94139 -6.49363 Cc1cnn(-c2cccc(-c3cncc(CO)c3)c2)c1 1 w2 3PRP -3.2861254997336906 -2.900627380412727 -0.3854981193209634 -0.6552645002663096
AB22_9690_11956_149655 m_11bbb 12332498 53597 - -16.7173 -582.526 -0.928741 -3.94032 -6.37886 Cc1cnc(NC(=O)c2cccc(Cl)c2Cl)cn1 1 all 3PRP -3.3681853010519216 -2.9606560928280747 -0.4075292082238468 -0.5721346989480782
AB160_815990_820648_929358 m_270004bba 11983782 10157708 - -16.2402 -562.501 -0.955306 -3.93883 -6.31599 CCn1cc(CNCc2c(C)cnn2C)nn1 1 all 3PRP -3.5565424055327868 -2.9494757360668453 -0.6070666694659415 -0.382287594467213
AB71_233150_236457 m_207bba 8849986 109713 - -17.5928 -577.824 -0.87964 -3.93387 -6.48125 Cn1cnc(-c2ccc(NCc3ccccc3)cc2)n1 1 w2 3PRP -3.748991571076147 -3.18840932911695 -0.5605822419591968 -0.1848784289238532
AB3_1481449_1484555 m_4dca 10542434 12635152 - -18.4476 -582.93 -0.838528 -3.93305 -6.58364 CCCn1cc(C=NNc2nnc(-c3ccccc3)s2)nn1 1 w2 3PRP -3.354073669706464 -2.777365731964537 -0.5767079377419266 -0.5789763302935365
AB71_235847_238035 m_207bba 18367154 13461642 - -17.5867 -586.764 -0.879336 -3.93251 -6.479 Cc1cnc2c(NCc3ccn(CCF)n3)cnn2c1 1 w2 3PRP -3.2671189219249426 -2.7680285493469894 -0.4990903725779532 -0.6653910780750576
AB170_985908_988578 m_271570bba 16886578 16463412 - -16.6811 -574.691 -0.92673 -3.93178 -6.36505 Cn1ccc(-c2ccc3c(c2)n(C)c(=O)n3C)n1 1 w2 3PRP -3.293939089027334 -2.8029712806234746 -0.4909678084038593 -0.6378409109726659
AB160_817057_819708_275045 m_270004bba 14419978 7548770 - -18.8503 -587.427 -0.819579 -3.93056 -6.62841 c1ccc(-n2cc(CNCc3cn(C4COC4)nn3)nn2)cc1 1 all 3PRP -3.489697233659204 -2.9225380274239603 -0.5671592062352437 -0.4408627663407958
AB30_363011_384337 m_22bbg 10228240 15245240 - -18.0104 -580.179 -0.857638 -3.93019 -6.52805 Cc1ccc2ncc(C(=O)NCc3cnnn3C)cc2c1 1 w2 3PRP -3.408781663376437 -3.146920195093246 -0.261861468283191 -0.5214083366235629
AB71_234182_237044 m_207bba 12430804 3042258 - -18.8409 -586.293 -0.819169 -3.9286 -6.62509 Cc1ncc(NCc2cn(-c3ccccc3)nn2)cc1C(N)=O 1 w2 3PRP -3.276595502492873 -2.7567690682485857 -0.5198264342442873 -0.6520044975071269
AB15_1807725_1813340_1811471 m_7bbb 7116396 20610024 - -18.0028 -581.759 -0.857274 -3.92853 -6.52528 COCc1nnc(SCc2cccc(-n3cccn3)c2)[nH]1 1 all 3PRP -3.6206712347955854 -2.929138740637726 -0.6915324941578596 -0.3078587652044144
AB170_985456_988604 m_271570bba 10145510 16463674 - -18.4223 -587.822 -0.837376 -3.92764 -6.5746 Cn1cc2cc(-c3cnc(-c4ncccn4)nc3)ccc2n1 1 w2 3PRP -3.3943686050976734 -3.084587964232972 -0.3097806408647012 -0.5332713949023264
AB42_778787_781818 m_27bbd 17847414 16464566 - -17.1113 -584.728 -0.900595 -3.9256 -6.41257 Cc1cn2nc(NCCn3cc(Br)nn3)ccc2n1 1 w2 3PRP -3.836978148985145 -3.1771784983734097 -0.6597996506117352 -0.0886218510148553
AB72_240167_241255 m_207bca 17849616 9478516 - -17.5502 -577.953 -0.877509 -3.92434 -6.46554 Cn1cc(-c2ccc(CNc3cnnn3C)cc2)cn1 1 w2 3PRP -3.675201327818654 -2.9829146819847194 -0.6922866458339345 -0.249138672181346
AB146_801308_807661 m_270004bba 8299852 10336240 - -16.6471 -580.024 -0.92484 -3.92376 -6.35206 c1ccc(-n2cc(NCc3ccon3)cn2)cc1 1 w2 3PRP -3.422632523203286 -2.9052660616351287 -0.5173664615681575 -0.501127476796714
AB22_6170_19905_295859 m_11bbb 532080 15069860 - -15.1935 -580.079 -1.0129 -3.92294 -6.16066 CCCCN(C)C(=O)Cn1nnc(C)n1 1 all 3PRP -3.287130065371108 -2.8050727382131586 -0.4820573271579493 -0.6358099346288921
AB3_1481390_1484555 m_4dca 322726 12635152 - -16.641 -586.683 -0.924501 -3.92233 -6.34974 CCCn1cc(C=NNc2ccc(Br)cc2)nn1 1 w2 3PRP -3.36512117166678 -2.887116987584674 -0.4780041840821063 -0.5572088283332199
AB4_1696675_1697642 m_6bba 10177416 6725418 - -17.9704 -586.913 -0.855731 -3.92145 -6.51354 Cn1nncc1C=CC(=O)c1cccc(-n2ccnn2)c1 1 w2 3PRP -3.874895076920517 -3.218713880980888 -0.6561811959396291 -0.046554923079483
AB83_1591930_1598337 m_527bbb 11945594 157338 - -15.685 -581.856 -0.980313 -3.92125 -6.2246 Cn1cc(C(=O)NCCn2ccnn2)cn1 1 w2 3PRP -3.91025 -3.23375 -0.6764999999999999 -0.0110000000000001
AB47_1454871_1455817 m_34bba 7291350 2786662 - -17.9656 -582.906 -0.855506 -3.92042 -6.51182 Cc1cc(OCc2cn(-c3ccccc3)nn2)ccc1Br 1 w2 3PRP -3.533384078701189 -3.137973261593571 -0.395410817107618 -0.387035921298811
AB25_262120_266121 m_22bbb 16700636 664972 - -18.3881 -583.285 -0.835822 -3.92035 -6.56239 Cc1cc(NC(=O)c2csc(Cc3ccccc3)n2)cnn1 1 w2 3PRP -3.829298066463119 -3.492867336053965 -0.336430730409154 -0.0910519335368809
AB25_260435_278217 m_22bbb 10738690 18234318 - -16.1633 -586.326 -0.95078 -3.92017 -6.28607 O=C(Nn1ccnn1)c1cnc2ccnn2c1 1 w2 3PRP -3.995774422473586 -3.662287938048628 -0.3334864844249576 0.0756044224735856
AB39_275643_284629_1189323 m_22bbb 20650880 10268506 - -18.3863 -576.119 -0.83574 -3.91997 -6.56175 Cn1cc(C(=O)Nc2ccc(F)c(-c3ccccc3)c2)nn1 1 all 3PRP -3.3080223149736514 -3.0425874231109167 -0.2654348918627347 -0.6119476850263488
AB170_985762_988531 m_271570bba 14467990 15765580 - -18.383 -587.177 -0.835592 -3.91927 -6.56059 c1cc(-c2cccc(-n3cccn3)c2)cc(-c2cc[nH]n2)c1 1 w2 3PRP -3.2615445588081284 -2.9016617495998576 -0.3598828092082708 -0.6577254411918716
AB146_798492_808502 m_270004bba 7566008 13939242 - -17.9575 -582.66 -0.855117 -3.91864 -6.50886 Fc1c(CNc2cccc(-n3cnnn3)c2)ccnc1Br 1 w2 3PRP -3.264103202149974 -2.799080878057074 -0.4650223240928999 -0.6545367978500258
AB1_1471686_1475706 m_4bba 17547962 15267070 - -17.5209 -584.326 -0.876045 -3.91779 -6.45475 Cc1nncn1N=Cc1ccc(-c2ccccn2)nc1 1 w2 3PRP -3.922734052927881 -3.274050732655192 -0.6486833202726889 0.0049440529278808
AB1_1471686_1472763 m_4bba 17547962 1723492 - -16.6191 -586.368 -0.923281 -3.91715 -6.34136 Cc1nncn1N=Cc1csc(-c2ccco2)n1 1 w2 3PRP -3.435360445264644 -3.011803483333902 -0.4235569619307422 -0.4817895547353559
AB146_799027_806253 m_270004bba 8156426 7547460 - -17.5158 -584.805 -0.875791 -3.91666 -6.45289 Clc1ccc(CNc2ccc(-n3ccnn3)cc2)cc1 1 w2 3PRP -3.82635952309764 -3.175887348442951 -0.6504721746546891 -0.0903004769023598
AB25_259755_278990 m_22bbb 8801614 20042518 - -16.1419 -583.343 -0.949523 -3.91498 -6.27776 O=C(Cc1ccc(Br)nc1)NCc1nnn[nH]1 1 w2 3PRP -3.669078935549645 -3.2492497686117527 -0.4198291669378924 -0.2459010644503547
AB72_239924_241397 m_207bca 14425816 10966388 - -16.1414 -582.937 -0.949493 -3.91486 -6.27756 Cc1cc(CNc2cn(C(C)C)nn2)nn1C 1 w2 3PRP -3.563818474283877 -3.0142327479515463 -0.5495857263323307 -0.351041525716123
AB22_10992_21434_395699 m_11bbb 16700634 19715062 - -17.0617 -582.313 -0.897982 -3.91421 -6.39396 C#Cc1cc(C(=O)Nc2cnnc(C)c2)ccc1Cl 1 all 3PRP -4.10034741146855 -3.520843267711511 -0.5795041437570392 0.1861374114685499
AB4_1696128_1697381 m_6bba 72080 220104 - -17.0596 -569.309 -0.897872 -3.91373 -6.39318 Cc1ccc2nc(C=Cc3cnn(C)c3)ccc2c1 1 w2 3PRP -3.7855890245981394 -3.398335265824631 -0.3872537587735083 -0.1281409754018607
AB3_1481561_1485810 m_4dca 18334276 20770300 - -17.5025 -577.698 -0.875123 -3.91367 -6.44796 Cn1nc(Br)nc1NN=Cc1cnc2[nH]cc(Br)c2c1 1 w2 3PRP -3.4287866366981774 -2.940876604007723 -0.4879100326904542 -0.4848833633018228
AB231_1296830_1301557_281144 m_274090bba 12934610 19612866 - -17.9263 -568.08 -0.853633 -3.91184 -6.49757 CC(=O)c1ccc(C2=CN(CCn3cccn3)N=N2)cn1 1 all 3PRP -3.672825310561988 -3.20496615389602 -0.467859156665968 -0.239014689438012
AB72_239681_240541 m_207bca 12220156 121407 - -19.5564 -588.066 -0.782255 -3.91128 -6.68819 Cn1nnnc1-c1ccc(NCc2csc(-c3ccccc3)n2)cc1 1 w2 3PRP -3.3344 -2.7418 -0.5926 -0.5768800000000001
AB146_800308_806452 m_270004bba 8294082 7548088 - -17.9218 -581.533 -0.853417 -3.91085 -6.49592 Brc1ccccc1CNCc1nnnn1-c1ccccc1 1 w2 3PRP -3.32585886508676 -2.7975533528254224 -0.5283055122613378 -0.5849911349132397
AB72_239104_240447 m_207bca 7457860 121201 - -17.4898 -581.114 -0.87449 -3.91084 -6.4433 Cc1nnnn1-c1cccc(NCc2ccccn2)c1 1 w2 3PRP -3.4560666660236747 -2.8679807879412302 -0.5880858780824445 -0.4547733339763251
AB146_802976_809245 m_270004bba 11983782 16969556 - -18.3398 -585.13 -0.833627 -3.91006 -6.54516 CCn1cc(CNCc2c(-c3ccccc3)nnn2C)nn1 1 w2 3PRP -3.472400067283827 -2.926179831980753 -0.5462202353030738 -0.4376599327161732
AB42_774288_781171 m_27bbd 9452400 12430018 - -18.7442 -582.857 -0.814967 -3.90844 -6.59111 CN(Cc1nnc[nH]1)c1ccc2nnc(-c3ccncc3)n2n1 1 w2 3PRP -3.585196835297344 -3.0695406893341977 -0.5156561459631464 -0.3232431647026561
AB3_1481436_1484525 m_4dca 9154282 12496754 - -18.7432 -583.573 -0.814922 -3.90823 -6.59075 Cc1noc2ncc(C=NNc3cccc4cnccc34)cc12 1 w2 3PRP -4.812721190851343 -4.321669745746932 -0.4910514451044117 0.9044911908513432
AB22_10992_15268_156497 m_11bbb 16700634 3487084 - -17.0326 -581.668 -0.896453 -3.90755 -6.38307 Cc1cc(NC(=O)CCCc2ccccn2)cnn1 1 all 3PRP -3.5520438075179075 -2.9929576640753486 -0.5590861434425589 -0.3555061924820926
AB4_1696699_1697642 m_6bba 10543318 6725418 - -15.6296 -583.387 -0.976851 -3.9074 -6.20262 Cn1nncc1C=CC(=O)c1cnnn1C 1 w2 3PRP -4.06125 -3.3975 -0.6637500000000003 0.1538500000000002
AB71_234237_236749 m_207bba 12649754 121433 - -15.1201 -581.171 -1.00801 -3.90399 -6.1309 Cc1nc(CNCc2cncn2C)cs1 1 w2 3PRP -3.278867700899199 -2.913258073017219 -0.3656096278819802 -0.6251222991008007
AB12_4219_9589 m_11bbb 7115748 140613 - -18.7179 -586.65 -0.813821 -3.90295 -6.58185 COc1ccc(-c2nc(CC(=O)Nc3ncnn3C)cs2)cc1 1 w2 3PRP -3.2705485844852182 -2.7755353655137225 -0.4950132189714957 -0.6324014155147819
AB45_797797_798470 m_27cbd 20030156 15780078 - -19.8992 -585.271 -0.765354 -3.90256 -6.71704 Cc1nnc(NCc2cccc(-n3ccnn3)c2)cc1-c1ccccc1 1 w2 3PRP -3.5934359441369463 -3.3212267485651465 -0.2722091955717998 -0.3091240558630534
AB10_1745653_1750467 m_8bba 13434096 83700 - -17.4518 -584.616 -0.872591 -3.90235 -6.42931 Cc1ccc(NC(=S)NCCCc2nnnn2C)cc1 1 w2 3PRP -3.5379067540001667 -3.040158022208714 -0.4977487317914528 -0.3644432459998334
AB30_362995_373482 m_22bbg 10212582 246112 - -18.7064 -581.567 -0.813321 -3.90055 -6.57779 Cc1nn(C)c2ncc(C(=O)NCc3ccc(C#N)cn3)cc12 1 w2 3PRP -3.2361437061658007 -2.746760376373846 -0.4893833297919547 -0.6644062938341992
AB72_238962_240826 m_207bca 2990118 2989538 - -16.0755 -583.056 -0.945618 -3.89888 -6.25194 Cn1cc(NCc2cccc(C(N)=O)c2)cn1 1 w2 3PRP -3.52986348677879 -2.875502370430764 -0.6543611163480261 -0.3690165132212102
AB1_1471686_1473492 m_4bba 17547962 7425788 - -16.9904 -584.188 -0.894233 -3.89787 -6.36726 Cc1nncn1N=Cc1cc(-c2ccccn2)n[nH]1 1 w2 3PRP -3.65918095523546 -3.255638679357142 -0.4035422758783182 -0.23868904476454
AB146_800917_806694 m_270004bba 8297654 7548770 - -18.2789 -577.471 -0.830861 -3.89708 -6.52344 c1ccc(-n2cc(CNCc3nnnn3C3CC3)nn2)cc1 1 w2 3PRP -3.4523591999464 -3.070729917669857 -0.3816292822765428 -0.4447208000536
AB163_916288_918522 m_270302bba 9315772 17794570 - -20.2497 -584.221 -0.749988 -3.89705 -6.74989 Cn1nnc2c(CNc3ccc(Oc4ccccc4)c(C#N)c3)cccc21 1 w2 3PRP -3.453709310292341 -2.769356791212905 -0.684352519079436 -0.443340689707659
AB42_775449_780261 m_27bbd 11983738 3081204 - -17.425 -578.675 -0.871249 -3.89634 -6.41942 CCc1nnc2ccc(NCc3cn(CC)nn3)nn12 1 w2 3PRP -3.2595162908014434 -2.7087727479432453 -0.5507435428581982 -0.6368237091985565
AB42_778787_782096 m_27bbd 17847414 17641986 - -16.9825 -580.989 -0.893814 -3.89605 -6.36429 Brc1cn(CCNc2ccc3ncc(I)n3n2)nn1 1 w2 3PRP -3.545849582703402 -3.078300317075197 -0.4675492656282052 -0.3502004172965978
AB146_802559_806694 m_270004bba 10686074 7548770 - -17.8537 -577.268 -0.850178 -3.896 -6.47127 Cc1cc(CNCc2cn(-c3ccccc3)nn2)ccn1 1 w2 3PRP -3.497596344702486 -3.0548322454136576 -0.4427640992888282 -0.3984036552975141
AB170_985769_989327 m_271570bba 14571828 19994766 - -16.9807 -578.943 -0.893723 -3.89565 -6.36364 Cc1cnn(-c2cccc(-c3cccc(Cl)c3)c2)c1 1 w2 3PRP -3.6378452919854976 -3.0893122723009845 -0.5485330196845131 -0.2578047080145023
AB80_1555716_1562894 m_512bba 13434118 10747932 - -18.681 -558.04 -0.812218 -3.89526 -6.56888 Cn1nnnc1CCCNC(=O)NCc1cc2ccccc2[nH]1 1 w2 3PRP -3.5015825552604567 -3.1936067656981577 -0.307975789562299 -0.3936774447395432
AB170_985849_987446 m_271570bba 16157400 13286450 - -16.0583 -581.104 -0.944606 -3.89471 -6.24525 Cc1cc(-c2ccc3nccn3c2)ccc1F 1 w2 3PRP -3.262589227988751 -2.965240551694208 -0.2973486762945434 -0.6321207720112487
AB42_779312_781767 m_27bbd 20030156 15704038 - -19.0732 -584.815 -0.794719 -3.89331 -6.61233 Cc1nn(C)c2nc(NCc3cccc(-n4ccnn4)c3)ccc12 1 w2 3PRP -3.323753456811541 -2.7160758764560806 -0.6076775803554604 -0.569556543188459
AB14_34443_43686 m_11bcb 6821134 14775848 - -19.4615 -587.263 -0.778459 -3.89229 -6.65573 Cc1nc(NC(=O)CCCCCn2cnnn2)n(-c2ccccc2)n1 1 w2 3PRP -3.473 -2.803 -0.6699999999999999 -0.4192900000000001
AB3_1481482_1484050 m_4dca 12214362 10543556 - -18.2539 -583.54 -0.829721 -3.89173 -6.51449 CC(=NNc1cccc(C)n1)c1cn(-c2ccccc2)nn1 1 w2 3PRP -3.399272221573853 -3.0272369715333123 -0.3720352500405406 -0.492457778426147
AB146_804850_806245 m_270004bba 16656536 7547442 - -17.4002 -580.521 -0.87001 -3.8908 -6.41029 c1ccc(CNCc2ccc(-n3ccnn3)cc2)cc1 1 w2 3PRP -3.700021682368902 -3.041723269792964 -0.6582984125759377 -0.1907783176310982
AB42_776436_780594 m_27bbd 13434104 8281582 - -18.2492 -581.868 -0.829508 -3.89074 -6.51282 Cn1nnnc1CCCNc1ccc2c(Br)ccc(Cl)c2n1 1 w2 3PRP -3.408866253809855 -2.721933545712078 -0.686932708097777 -0.481873746190145
AB72_239599_240968 m_207bca 10951902 6532622 - -15.0563 -580.221 -1.00375 -3.88752 -6.10503 Cn1cc(NCc2ccc(Cl)nc2)nn1 1 w2 3PRP -3.685789151140725 -3.254080607483472 -0.431708543657253 -0.2017308488592748
AB170_985456_986284 m_271570bba 10145510 11652150 - -15.0502 -566.157 -1.00335 -3.88596 -6.10258 Cn1cc2cc(-c3ccsc3)ccc2n1 1 w2 3PRP -3.2600191819476563 -2.8512903394779 -0.4087288424697561 -0.6259408180523436
AB231_1298855_1301557_281144 m_274090bba 12939240 19612866 - -18.2233 -586.469 -0.82833 -3.88521 -6.50357 CC(=O)c1ccc(C2=CN(CCn3cc(Cl)cn3)N=N2)cn1 1 all 3PRP -3.280093021131066 -2.9342814592022664 -0.3458115619287998 -0.6051169788689337
AB22_11277_11859_156497 m_11bbb 18052532 53467 - -15.5365 -585.403 -0.971033 -3.88413 -6.16568 Cc1cnnc(NC(=O)c2ccccn2)c1 1 all 3PRP -4.47975 -3.81725 -0.6625000000000001 0.5956200000000003
AB42_777970_780530 m_27bbd 16490762 7533396 - -17.3653 -583.219 -0.868263 -3.88299 -6.39742 COCc1cc(NCc2nnnn2C2CCC2)ncn1 1 w2 3PRP -3.4225256463611777 -2.728673752942993 -0.6938518934181848 -0.4604643536388222
AB71_233868_237668 m_207bba 11569638 11245486 - -16.4722 -583.359 -0.915122 -3.88254 -6.28532 Cc1cc(CNCCCc2ncn(C)n2)n(C)n1 1 w2 3PRP -3.3615856377608475 -2.988704661815141 -0.3728809759457063 -0.5209543622391526
AB71_231176_238403 m_207bba 662710 15753984 - -19.7931 -588.336 -0.761275 -3.88176 -6.68124 Cc1cc(CNCc2nncn2-c2ccccc2)cnc1-n1cccn1 1 w2 3PRP -3.5120477480546 -3.053528224101526 -0.4585195239530741 -0.3697122519453999
AB1_1471692_1474440 m_4bba 17665396 10543556 - -17.7855 -579.272 -0.846928 -3.88111 -6.44653 CCc1nncn1N=C(C)c1cn(-c2ccccc2)nn1 1 w2 3PRP -3.294217271002541 -2.7726765133385194 -0.5215407576640216 -0.586892728997459
AB71_233908_237755 m_207bba 11687708 12058700 - -15.5234 -581.44 -0.970211 -3.88085 -6.16046 Cc1ncc(CNCc2cn(C)nn2)n1C 1 w2 3PRP -3.9505 -3.28475 -0.6657500000000001 0.0696499999999997
AB14_34443_43128 m_11bcb 6821134 13435032 - -20.1589 -582.329 -0.746626 -3.87958 -6.71964 Cc1nc(NC(=O)Cn2nnnc2-c2ccccc2)n(-c2ccccc2)n1 1 w2 3PRP -3.382117876912828 -2.892717298729755 -0.4894005781830732 -0.4974621230871716
AB25_256972_270170 m_22bbb 57728 8583760 - -17.3453 -579.944 -0.867265 -3.87853 -6.39006 Cc1ccc(NC(=O)c2cnc3c(c2)nnn3C)cc1 1 w2 3PRP -4.047953859667869 -3.681238711357904 -0.3667151483099649 0.169423859667869
AB22_11277_21434_1795091 m_11bbb 18052532 19715062 - -16.9053 -580.183 -0.889754 -3.87835 -6.33538 C#Cc1cc(C(=O)Nc2cc(C)cnn2)ccc1Cl 1 all 3PRP -4.026246129428359 -3.396958771421408 -0.6292873580069513 0.1478961294283589
AB1_1471261_1472498 m_4bba 789352 214999 - -17.7613 -578.171 -0.845775 -3.87583 -6.43776 CC(=NNc1ccc(-n2cccn2)nn1)c1csc(C)n1 1 w2 3PRP -3.286797862734517 -2.752164031656336 -0.5346338310781813 -0.589032137265483
AB3_1481402_1483360 m_4dca 1499286 7918854 - -17.3259 -577.432 -0.866293 -3.87418 -6.3829 Cn1cnc2cc(C=NNc3cccc(F)c3)ccc21 1 w2 3PRP -3.51286279265217 -3.144806003555704 -0.3680567890964656 -0.3613172073478301
AB170_985528_991996 m_271570bba 11830156 21751594 - -17.7519 -580.933 -0.845327 -3.87377 -6.43434 Cc1cc(C)n(-c2cccc(-c3ncc(F)cc3C)c2)n1 1 w2 3PRP -3.25559270443077 -2.7899157266671626 -0.4656769777636076 -0.6181772955692297
AB39_275212_284694_1324686 m_22bbb 16904132 10338300 - -17.7463 -560.402 -0.845062 -3.87256 -6.43233 Cn1cnc(C(=O)Nc2nc(-c3ccccc3)cn2C)n1 1 all 3PRP -3.826014269507655 -3.3110200485507124 -0.5149942209569427 -0.0465457304923448
AB25_262120_266087 m_22bbb 16700636 646524 - -15.4899 -583.073 -0.968119 -3.87248 -6.14717 Cc1cc(NC(=O)Cn2cncn2)cnn1 1 w2 3PRP -3.5585 -3.027 -0.5314999999999999 -0.3139799999999999
AB30_369646_374161 m_22bbg 20611240 569440 - -18.1634 -585.82 -0.82561 -3.87246 -6.48222 Cc1nc2c(cc1C(=O)NCc1nnnn1C)c(C)nn2C 1 w2 3PRP -3.799663166889689 -3.180101885160285 -0.6195612817294038 -0.0727968331103108
AB3_1481392_1484050 m_4dca 393324 10543556 - -18.1577 -573.142 -0.825349 -3.87123 -6.48016 CC(=NNc1cccc(C)c1)c1cn(-c2ccccc2)nn1 1 w2 3PRP -3.4060946444972324 -3.04535903242354 -0.3607356120736926 -0.4651353555027677
AB170_985886_989512 m_271570bba 16603836 20767594 - -16.4225 -592.737 -0.912359 -3.87081 -6.26635 Cn1c(Cl)cnc1-c1cccc(-c2nnn[nH]2)c1 1 w2 5V5H -3.897336875639855 -3.349093417959885 -0.5482434576799702 0.0265268756398548
AB28_319883_336550 m_22bbe 58530 18351564 - -18.5425 -585.129 -0.806194 -3.86637 -6.52016 O=C(Cc1cc(F)cc(Cl)c1)Nc1ccc(-n2cnnn2)cc1 1 w2 3PRP -3.6975861044741074 -3.2138326638616936 -0.4837534406124137 -0.1687838955258924
AB1_1471686_1476305 m_4bba 17547962 20314878 - -17.2878 -569.422 -0.86439 -3.86567 -6.36888 Cc1nncn1N=Cc1ccc(-c2ccccn2)cc1 1 w2 3PRP -3.859453329164637 -3.1870676883304503 -0.6723856408341868 -0.006216670835363
AB170_985849_989175 m_271570bba 16157400 18795604 - -15.9352 -573.808 -0.937366 -3.86486 -6.19738 OCc1cncc(-c2ccc3nccn3c2)c1 1 w2 3PRP -3.5529043711572417 -2.997982861074112 -0.5549215100831297 -0.3119556288427585
AB146_798492_806488 m_270004bba 7566008 7548186 - -18.1239 -583.388 -0.823815 -3.86404 -6.46812 NC(=O)c1ccc(CNc2cccc(-n3cnnn3)c2)cc1 1 w2 3PRP -3.300560289901205 -2.716816728519544 -0.5837435613816613 -0.5634797100987949
AB211_1247328_1248556 m_273712bbc 11831762 16543442 - -17.7048 -583.659 -0.843088 -3.86351 -6.4173 O=C(O)c1cnc2ccc(-c3cccc(CO)c3)cc2c1 1 w2 3PRP -4.073691574925506 -3.459189996020952 -0.6145015789045538 0.2101815749255053
AB170_985500_989327 m_271570bba 11829932 19994766 - -16.3914 -585.221 -0.910635 -3.8635 -6.2545 Clc1cccc(-c2cncc(-n3cccn3)c2)c1 1 w2 3PRP -3.6427784344126977 -3.3396653275440644 -0.3031131068686332 -0.2207215655873025
AB170_985450_991359 m_271570bba 10145476 21749784 - -17.6969 -573.397 -0.842711 -3.86179 -6.41443 Cn1ncc2ccc(-c3cccc(-c4ncco4)c3)cc21 1 w2 3PRP -3.233552697516936 -2.917573192455218 -0.3159795050617178 -0.6282373024830643
AB170_985976_987003 m_271570bba 18180780 12201886 - -17.2697 -577.949 -0.863487 -3.86163 -6.36223 CC(=O)c1cncc(-c2cccc(N3CCCC3)c2)c1 1 w2 3PRP -3.210322795296448 -2.910913293109226 -0.2994095021872218 -0.651307204703552
AB170_986185_987402 m_271570bba 21604510 13167284 - -17.6889 -585.949 -0.842327 -3.86003 -6.41151 CC(=O)c1ccc(-c2cccc(-n3cncn3)c2)cc1N 1 w2 3PRP -3.2481732961627467 -2.887022687822179 -0.3611506083405675 -0.6118567038372533
AB170_985444_986811 m_271570bba 10145424 11653510 - -16.3752 -582.358 -0.909735 -3.85968 -6.24832 Cc1cc(-c2cccc(-n3ccnn3)c2)n(C)n1 1 w2 3PRP -3.792920774284641 -3.4330034226606885 -0.3599173516239524 -0.066759225715359
AB12_7160_13967 m_11bbb 16700634 10719332 - -18.1024 -584.119 -0.822836 -3.85944 -6.46043 Cc1cc(NC(=O)c2ccn(CCn3cccn3)n2)cnn1 1 w2 3PRP -3.325504773714812 -2.9831044232477013 -0.3424003504671105 -0.5339352262851884
AB7_1720883_1723880 m_7bmb 10016242 12157554 - -14.9436 -582.577 -0.996238 -3.85841 -6.05932 Clc1cccc(C#CCn2ccnn2)c1 1 w2 3PRP -4.090128612484779 -3.5729562363212155 -0.5171723761635638 0.2317186124847792
AB28_320795_331187 m_22bbe 21010954 12157914 - -20.4089 -594.129 -0.72889 -3.85693 -6.72101 Cc1c(NC(=O)c2ccc(Br)cc2-n2cnnn2)nnn1-c1ccc(F)cc1 1 w2 3PRP -3.3030315296276367 -2.936028026335677 -0.3670035032919596 -0.5538984703723635
AB170_985764_986764 m_271570bba 14468016 11653376 - -18.0841 -586.226 -0.822006 -3.85555 -6.45392 OCCCCc1cccc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.32848958374379 -2.908697373239593 -0.4197922105041969 -0.52706041625621
AB14_34443_43914 m_11bcb 6821134 15245238 - -19.6577 -584.929 -0.756067 -3.8552 -6.63553 Cc1ccc2ncc(C(=O)Nc3nc(C)nn3-c3ccccc3)cc2c1 1 w2 3PRP -3.647563997435085 -3.0258758490470417 -0.6216881483880434 -0.2076360025649148
AB71_231247_238286 m_207bba 766408 15095486 - -17.6664 -575.884 -0.841258 -3.85513 -6.40338 Brc1cc(CNCc2ccc(-n3cccn3)cc2)ccn1 1 w2 3PRP -3.7640403886806326 -3.1467019772030103 -0.6173384114776224 -0.0910896113193673
AB170_985763_986244 m_271570bba 14467998 11652054 - -15.8905 -582.736 -0.934735 -3.85401 -6.17999 c1ccc(-c2ccc(-n3cccn3)cc2)cc1 1 w2 3PRP -3.5628483317837314 -3.2909658961180024 -0.271882435665729 -0.2911616682162687
AB42_774325_780050 m_27bbd 9480852 210123 - -17.6585 -575.413 -0.840882 -3.85341 -6.40051 c1cnc2ccc(CNc3ccc4nnnn4n3)cc2c1 1 w2 3PRP -4.370031469865984 -3.748110482693405 -0.6219209871725795 0.5166214698659846
AB1_1471686_1474393 m_4bba 17547962 10543430 - -18.0732 -579.599 -0.821508 -3.85322 -6.45001 CC(=Nn1cnnc1C)c1nnn(-c2ccc(C)cc2)c1C 1 w2 3PRP -3.858932966036549 -3.192893928141622 -0.6660390378949268 0.0057129660365489
AB170_985487_990804 m_271570bba 11829874 21748372 - -17.6557 -574.163 -0.840746 -3.85278 -6.39947 c1ccc(-n2nnnc2-c2ccc3c(c2)CCCO3)cc1 1 w2 3PRP -3.4567895992283555 -2.8145743482638297 -0.6422152509645258 -0.3959904007716446
AB47_1455087_1455817 m_34bba 15541210 2786662 - -16.7915 -569.467 -0.883765 -3.85224 -6.29273 Cc1ncn(Cc2cn(-c3ccccc3)nn2)c1C 1 w2 3PRP -3.4185238504052404 -3.121659890776733 -0.2968639596285074 -0.4337161495947597
AB72_239594_241345 m_207bca 10902010 10477036 - -15.8827 -583.36 -0.934279 -3.85213 -6.17697 COc1ccc(F)c(CNc2nncn2C)c1 1 w2 3PRP -3.3399580923753414 -2.765633732289305 -0.5743243600860364 -0.5121719076246585
AB170_985415_989599 m_271570bba 10145128 21205906 - -15.3998 -570.611 -0.962488 -3.84995 -6.11142 Cc1nn(C)cc1-c1ccc2nonc2c1 1 w2 3PRP -3.91325 -3.2815 -0.6317500000000003 0.0632999999999999
AB170_985366_989011 m_271570bba 9176412 17642286 - -18.0576 -576.406 -0.8208 -3.84989 -6.44445 Cn1nnc2ccc(-c3cnc(-c4cccnc4)nc3)cc21 1 w2 3PRP -4.201333316503659 -3.588381256981279 -0.6129520595223799 0.351443316503659
AB16_60104_61558 m_11cbb 16656492 7841200 - -17.2154 -571.11 -0.86077 -3.84948 -6.34221 CSC(C)CC(=O)NCc1ccc(-n2ccnn2)cc1 1 w2 3PRP -3.651946220852656 -3.122445323780706 -0.5295008970719497 -0.1975337791473439
AB170_985456_986347 m_271570bba 10145510 11652340 - -17.6389 -592.17 -0.839949 -3.84913 -6.39341 Cn1cc2cc(-c3ccc(-n4cnnn4)cc3)ccc2n1 1 w2 5V5H -4.093767620827218 -3.707958390889983 -0.3858092299372346 0.2446376208272176
AB83_1593980_1597385 m_527bbb 14597338 155800 - -17.209 -581.355 -0.860448 -3.84804 -6.33984 CN(Cc1nnnn1C)C(=O)c1cc2ccccc2[nH]1 1 w2 3PRP -3.2859018929359407 -2.8872109725477286 -0.3986909203882121 -0.5621381070640594
AB242_1423953_1429711 m_280130bbb 17963514 17764284 - -18.0481 -580.64 -0.820369 -3.84787 -6.44107 CCn1cc(CNC(=O)c2cccc(-c3nn[nH]n3)c2)nn1 1 w2 3PRP -3.413769870286034 -2.7287559686354577 -0.6850139016505765 -0.4341001297139657
AB3_1481394_1482620 m_4dca 429656 2349636 - -18.0423 -582.583 -0.820104 -3.84663 -6.43899 Cc1cc(C)cc(NN=Cc2cnc3c(c2)c(C)nn3C)c1 1 w2 3PRP -3.3088751178390736 -2.792716183542141 -0.5161589342969326 -0.5377548821609266
AB170_986108_986234 m_271570bba 20059202 11651876 - -15.3863 -562.255 -0.961642 -3.84657 -6.10605 Cn1cnc(-c2ccc3c(c2)C(=O)CC3)n1 1 w2 3PRP -3.27575 -2.8905 -0.3852500000000001 -0.5708199999999999
AB170_985769_989107 m_271570bba 14571828 18180772 - -17.6247 -585.632 -0.839274 -3.84603 -6.38827 CC(=O)c1cccc(-c2cccc(-n3cc(C)cn3)c2)c1 1 w2 3PRP -3.384559477560242 -3.017735204073539 -0.3668242734867029 -0.4614705224397579
AB170_985366_986454 m_271570bba 9176412 11652598 - -17.1997 -580.562 -0.859986 -3.84597 -6.33643 Cn1nnc2ccc(-c3cnc4nccnc4c3)cc21 1 w2 3PRP -4.074786675397866 -3.435494840630677 -0.6392918347671892 0.2288166753978662
AB170_985432_990382 m_271570bba 10145256 21747324 - -16.3143 -576.727 -0.90635 -3.84532 -6.22507 Cn1ncc(C#N)c1-c1ccc2cnccc2c1 1 w2 3PRP -3.406604769496391 -2.959948986046888 -0.4466557834495028 -0.4387152305036093
AB101_523558_530765 m_2230bbc 3695594 11565992 - -16.3129 -581.478 -0.906272 -3.84498 -6.22453 Cc1ccc(CN2CCn3cnnc3C2)c(C)c1 1 w2 3PRP -3.717024646437285 -3.018638848885372 -0.698385797551913 -0.1279553535627151
AB163_916345_917533 m_270302bba 9450708 8325452 - -18.4397 -584.079 -0.801725 -3.84494 -6.48402 Cn1cc(-c2ccc(NCc3cccc4nccn34)nn2)cn1 1 w2 3PRP -3.424640736473396 -2.9035632157447666 -0.5210775207286296 -0.4202992635266036
AB146_805400_808758 m_270004bba 18683760 15095490 - -16.7587 -580.228 -0.882035 -3.8447 -6.28042 Brc1cc(CNCc2cccn3ccnc23)ccn1 1 w2 3PRP -3.67569888807414 -3.073253170930045 -0.6024457171440951 -0.1690011119258598
AB39_270051_283397_1806129 m_22bbb 57954 8752052 - -17.1929 -584.303 -0.859643 -3.84444 -6.33391 Cn1nnc2ccc(C(=O)Nc3cccc(I)c3)cc21 1 all 3PRP -3.5636215357414147 -2.987163211141969 -0.5764583245994457 -0.2808184642585853
AB97_1696332_1702000_1313493 m_527bbb 21658792 8752054 - -18.0266 -586.44 -0.819392 -3.84329 -6.43339 Cn1nnc2ccc(C(=O)NCCc3ccccc3I)cc21 1 all 3PRP -3.4638720386296025 -2.9359870649331112 -0.5278849736964912 -0.3794179613703976
AB146_803735_806245 m_270004bba 13615306 7547442 - -17.187 -582.674 -0.859351 -3.84313 -6.33175 Cn1cc(-c2ccc(NCc3ccccc3)cc2)cn1 1 w2 3PRP -3.463892903944924 -2.931932332097724 -0.5319605718472 -0.3792370960550757
AB25_261721_265200 m_22bbb 15092766 246112 - -18.4304 -580.655 -0.80132 -3.843 -6.48074 Cc1ccc(NNC(=O)c2cnc3c(c2)c(C)nn3C)cc1C 1 w2 3PRP -3.245526854798369 -2.727577050280595 -0.517949804517774 -0.5974731452016311
AB170_985366_986811 m_271570bba 9176412 11653510 - -17.609 -580.805 -0.838522 -3.84259 -6.38255 Cn1nnc2ccc(-c3cccc(-n4ccnn4)c3)cc21 1 w2 3PRP -3.997533531233144 -3.338515502720448 -0.6590180285126959 0.1549435312331439
AB1_1471261_1475975 m_4bba 789352 16897312 - -18.0169 -571.051 -0.818951 -3.84122 -6.42993 Cc1cc(Cl)c(C=NNc2ccc(-n3cccn3)nn2)cn1 1 w2 3PRP -3.514613809122238 -2.871387247877361 -0.6432265612448766 -0.326606190877762
AB146_798492_809329 m_270004bba 7566008 17630404 - -18.42 -581.54 -0.800869 -3.84083 -6.47709 COC(=O)c1cc(CNc2cccc(-n3cnnn3)c2)ccn1 1 w2 3PRP -3.372720647373185 -2.773241706959095 -0.5994789404140901 -0.4681093526268149
AB3_1481539_1482620 m_4dca 16898626 2349636 - -18.8129 -576.131 -0.78387 -3.84016 -6.52206 Cc1nn(C)c2ncc(C=NNc3ccc4nccnc4c3)cc12 1 w2 3PRP -3.2600667234991785 -2.7648615471665123 -0.4952051763326661 -0.5800932765008215
AB228_1315735_1318901 m_276436bbc 14082054 14092420 - -18.0107 -589.321 -0.818668 -3.83989 -6.42771 Cc1nc2c(cc1C(=O)OCc1cnnn1C)c(C)nn2C 1 w2 3PRP -3.533162271445176 -3.0118865199557088 -0.5212757514894673 -0.306727728554824
AB30_358931_373492 m_22bbg 2306742 258278 - -18.4153 -573.343 -0.800664 -3.83985 -6.47543 Cc1cc(C(=O)NCc2cccc(Br)c2)c2c(C)nn(C)c2n1 1 w2 3PRP -3.3714695608888423 -2.752390265553387 -0.6190792953354554 -0.4683804391111579
AB83_1596784_1600982 m_527bbb 21288856 4840846 - -16.2909 -579.802 -0.905049 -3.8398 -6.21614 CC(C)n1ccc(C(=O)NCc2nnnn2C)n1 1 w2 3PRP -3.724567118769941 -3.086049695358489 -0.6385174234114519 -0.1152328812300589
AB42_776763_780178 m_27bbd 13873368 1125658 - -20.6745 -587.592 -0.712913 -3.83915 -6.72928 c1ccc(-c2cn(CCNc3ccc4nnc(-c5ccccc5)n4n3)nn2)cc1 1 w2 3PRP -3.519669439807841 -3.143264989322957 -0.376404450484884 -0.3194805601921588
AB170_985769_988328 m_271570bba 14571828 15548694 - -16.7297 -586.046 -0.880509 -3.83805 -6.26955 Cc1cnn(-c2cccc(-c3ccc(Cl)cc3)c2)c1 1 w2 3PRP -3.5791148641146338 -3.058111732494588 -0.5210031316200459 -0.2589351358853662
AB170_986185_989212 m_271570bba 21604510 19437214 - -17.5817 -586.076 -0.837224 -3.83664 -6.37267 CC(=O)c1ncc(-c2cccc(-n3cncn3)c2)cc1C 1 w2 3PRP -3.3090560875385884 -3.0290825343658105 -0.2799735531727778 -0.5275839124614117
AB147_812644_817417 m_270004bca 9631792 10336240 - -17.581 -580.06 -0.837188 -3.83648 -6.37239 CN(Cc1cn(-c2cccc(Br)c2)nn1)Cc1ccon1 1 w2 3PRP -3.339388374281392 -2.8102099904591102 -0.5291783838222819 -0.4970916257186077
AB71_234387_237906 m_207bba 13165792 12889092 - -15.8168 -581.152 -0.930398 -3.83613 -6.15132 Cc1cn(C)nc1CNC(C)c1cn(C)nn1 1 w2 3PRP -3.3402006280003778 -2.727798174783637 -0.6124024532167409 -0.495929371999622
AB231_1298342_1301630_1202948 m_274090bba 12938006 20607762 - -17.1522 -571.463 -0.857609 -3.83534 -6.31891 Cc1ccc(C2=CN(Cc3cccnc3)N=N2)cc1Cl 1 all 3PRP -3.666480662706405 -3.18840932911695 -0.4780713335894546 -0.1688593372935951
AB22_11277_17478_1120151 m_11bbb 18052532 9982676 - -16.7161 -584.685 -0.879797 -3.83495 -6.26448 Cc1cnnc(NC(=O)c2cc3ncccn3n2)c1 1 all 3PRP -3.7693005074933295 -3.325839893921533 -0.4434606135717964 -0.0656494925066706
AB10_1745763_1750629 m_8bba 13474436 13425024 - -17.5708 -586.783 -0.836706 -3.83427 -6.36872 Cn1cc(NC(=S)Nc2ccc3c(c2)C(=O)OCC3)cn1 1 w2 3PRP -3.478829606142191 -2.8503620822625324 -0.6284675238796584 -0.3554403938578092
AB137_698981_702803 m_269862bba 11570906 10177422 - -18.7833 -573.563 -0.782639 -3.83413 -6.51182 CC(Nc1ccc2c(c1)nnn2C)c1cccc(-n2ccnn2)c1 1 w2 3PRP -3.632389164402222 -2.9657197060747333 -0.6666694583274886 -0.2017408355977781
AB14_36435_38478 m_11bcb 15344612 134128 - -19.9223 -589.926 -0.737864 -3.83405 -6.64078 O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1nnnn1-c1cccnc1 1 w2 3PRP -4.000652465304647 -3.4627544645096453 -0.5378980007950016 0.1666024653046469
AB22_10992_15388_128382 m_11bbb 16700634 4147638 - -16.2613 -575.746 -0.903407 -3.83283 -6.20486 Cc1cc(NC(=O)c2ccc(C#N)cn2)cnn1 1 all 3PRP -3.6689413853166 -3.071671857474363 -0.5972695278422373 -0.1638886146833997
AB25_262120_275800 m_22bbb 16700636 15071060 - -17.5627 -585.257 -0.836319 -3.8325 -6.36578 Cc1ccc2cc(C(=O)Nc3cnnc(C)c3)ccc2c1 1 w2 3PRP -3.999279274355033 -3.3684113536827787 -0.6308679206722543 0.1667792743550329
AB170_985450_988578 m_271570bba 10145476 16463412 - -15.3275 -572.814 -0.957967 -3.83187 -6.08271 Cn1ccc(-c2ccc3cnn(C)c3c2)n1 1 w2 3PRP -3.22275 -3.06425 -0.1585 -0.6091199999999999
AB72_239599_241078 m_207bca 10951902 7832916 - -14.8385 -583.382 -0.989232 -3.83128 -6.01671 Cc1c(CNc2cn(C)nn2)cnn1C 1 w2 3PRP -3.390151422380226 -3.0093080600031628 -0.380843362377063 -0.4411285776197742
AB30_369646_373957 m_22bbg 20611240 467402 - -16.6946 -585.387 -0.878663 -3.83 -6.25641 COc1ccc(O)c(C(=O)NCc2nnnn2C)c1 1 w2 3PRP -3.6183449546065 -3.045035035663966 -0.5733099189425341 -0.2116550453935
AB42_773449_779904 m_27bbd 7963728 60868 - -16.689 -584.262 -0.878367 -3.82871 -6.2543 Cn1ccc(CNc2nnnn2-c2ccccc2)n1 1 w2 3PRP -3.3742466137682223 -3.062700047171999 -0.3115465665962231 -0.4544633862317777
AB72_239022_241397 m_207bca 7021610 10966388 - -14.8264 -578.838 -0.988429 -3.82817 -6.01182 Cc1cc(CNc2ccn(C)n2)nn1C 1 w2 3PRP -3.846130661673712 -3.2197401551470994 -0.6263905065266124 0.0179606616737117
AB15_1807627_1812205_1527747 m_7bbb 214620 13314384 - -18.3587 -578.396 -0.798202 -3.82804 -6.45552 CCc1nnc(SCc2ccc(C(=O)OC)c3cccnc23)[nH]1 1 all 3PRP -3.3541628645221047 -2.8043103546535986 -0.5498525098685061 -0.4738771354778954
AB42_777309_780112 m_27bbd 14778526 624198 - -18.7533 -584.976 -0.781387 -3.828 -6.5014 COc1ccc(CNc2ccc3nnc(C)n3n2)c2ccccc12 1 w2 3PRP -3.745882189151175 -3.1045241248324467 -0.6413580643187284 -0.0821178108488247
AB44_375982_398442_1275056 m_22bbg 10207866 16722388 - -17.5404 -575.696 -0.835256 -3.82762 -6.35769 C#Cc1ccc(CC(=O)NCc2cnnc(C)c2C)cc1 1 all 3PRP -3.406817702364313 -2.7299058068522646 -0.6769118955120486 -0.4208022976356869
AB42_776189_781067 m_27bbd 13148426 11944802 - -17.5331 -582.153 -0.83491 -3.82604 -6.35505 Cn1cc(CNc2ccc(-c3ccnn3C)nn2)c(Br)n1 1 w2 3PRP -3.391542450047793 -2.713103029304093 -0.6784394207436999 -0.4344975499522068
AB1_1471686_1471987 m_4bba 17547962 66999 - -17.9447 -576.464 -0.815666 -3.82581 -6.40414 Cc1ccc(-n2c(C)cc(C=Nn3cnnc3C)c2C)cc1 1 w2 3PRP -3.5431827051138898 -3.168589046477082 -0.3745936586368077 -0.2826272948861104
AB22_9880_11956_1010233 m_11bbb 13129826 53597 - -17.1091 -583.721 -0.855456 -3.82571 -6.30305 Cc1ncc(NC(=O)c2cccc(Cl)c2Cl)cc1C#N 1 all 3PRP -3.7268544980989 -3.475967671023423 -0.2508868270754769 -0.0988555019011001
AB12_4219_16678 m_11bbb 7115748 16527908 - -17.109 -579.335 -0.855451 -3.82569 -6.30302 Cn1ncnc1NC(=O)Cc1cc(-c2ccco2)on1 1 w2 3PRP -3.2250808439479464 -2.7852462727737377 -0.4398345711742086 -0.6006091560520535
AB39_273835_284629_1032781 m_22bbb 12213698 10268506 - -18.3458 -583.705 -0.797643 -3.82536 -6.451 CC(C)n1nnnc1-c1cccc(NC(=O)c2cn(C)nn2)c1 1 all 3PRP -3.39086140139615 -2.716317271921513 -0.6745441294746373 -0.4344985986038496
AB71_231173_237668 m_207bba 662702 11245486 - -15.2996 -588.847 -0.956222 -3.82489 -6.07163 Cc1cc(CNCc2nncn2C)n(C)n1 1 w2 3PRP -3.62925 -3.24125 -0.3879999999999999 -0.19564
AB146_798922_807620 m_270004bba 8156078 10115304 - -17.5227 -582.896 -0.834413 -3.82376 -6.35127 CCn1cnnc1-c1cccc(NCc2nnn(C)n2)c1 1 w2 3PRP -3.3675384821218346 -2.842288020323801 -0.5252504617980338 -0.4562215178781654
AB160_812323_821042_1758538 m_270004bba 8288638 12218250 - -15.291 -577.812 -0.955685 -3.82274 -6.06822 Clc1cncc(CNCc2ccccc2)c1 1 all 3PRP -3.588 -2.985 -0.6030000000000002 -0.2347399999999999
AB72_239909_241784 m_207bca 14048676 13607344 - -17.9292 -584.233 -0.814964 -3.82252 -6.39863 c1ccc(-n2cc(NCc3ccc4scnc4c3)nn2)cc1 1 w2 3PRP -3.452145999230044 -2.893346921661989 -0.5587990775680547 -0.3703740007699561
AB101_525234_532134 m_2230bbc 12057054 18714528 - -15.2867 -579.726 -0.95542 -3.82168 -6.06654 CN(Cc1cn(C)nn1)Cc1ncn(C)n1 1 w2 3PRP -3.59625 -3.05625 -0.54 -0.2254300000000002
AB42_774539_781632 m_27bbd 10021178 14952334 - -18.3277 -577.259 -0.796857 -3.82159 -6.44464 OC1(c2c[nH]nn2)CCN(c2cc(-c3ccccc3)cnn2)C1 1 w2 3PRP -3.323719760069772 -2.7867951438728045 -0.5369246161969676 -0.4978702399302279
AB71_235710_237661 m_207bba 17665402 10966388 - -15.2829 -573.079 -0.955184 -3.82074 -6.06504 CCc1nncn1NCc1cc(C)n(C)n1 1 w2 3PRP -3.24225 -2.8405 -0.4017499999999998 -0.57849
AB85_249321_251142_411930 m_207bba 21504874 13972404 - -15.2822 -578.462 -0.955136 -3.82055 -6.06474 Cc1cc(CNCCCCC#N)cc(C)n1 1 all 3PRP -3.62475 -3.08225 -0.5425 -0.1957999999999997
AB160_812323_821583_1491074 m_270004bba 8288638 14188648 - -17.5058 -570.783 -0.833609 -3.82007 -6.34515 Cn1nc(-c2ccccc2)cc1CNCc1ccccc1 1 all 3PRP -3.410527406498325 -2.897060710773035 -0.51346669572529 -0.409542593501675
AB42_774667_781557 m_27bbd 10228242 14561754 - -15.2702 -579.209 -0.954387 -3.81755 -6.05998 Cc1nc(NCc2cnnn2C)ccc1Br 1 w2 3PRP -3.63175 -2.97325 -0.6584999999999996 -0.1858000000000004
AB83_1596784_1598658 m_527bbb 21288856 157946 - -15.7393 -581.925 -0.925844 -3.81735 -6.12121 Cn1nnnc1CNC(=O)c1cccnc1O 1 w2 3PRP -3.618874061167124 -3.093784432963464 -0.5250896282036601 -0.1984759388328756
AB128_565955_567311 m_232682bba 14425912 3005868 - -16.1942 -578.161 -0.89968 -3.81702 -6.17926 CCn1cc(S(=O)(=O)Nc2cn(CC)nn2)cn1 1 w2 3PRP -3.3045456907451323 -2.7963716173324005 -0.5081740734127318 -0.5124743092548676
AB3_1481561_1484525 m_4dca 18334276 12496754 - -17.0574 -584.019 -0.852872 -3.81416 -6.28401 Cc1noc2ncc(C=NNc3nc(Br)nn3C)cc12 1 w2 3PRP -4.774005131962051 -4.446197566460581 -0.3278075655014696 0.9598451319620508
AB42_777233_781767 m_27bbd 14597330 15704038 - -17.0569 -576.992 -0.852845 -3.81404 -6.28381 Cc1nn(C)c2nc(N(C)Cc3nnnn3C)ccc12 1 w2 3PRP -3.557807758999916 -3.127588280128956 -0.4302194788709599 -0.2562322410000841
AB146_804308_806694 m_270004bba 15097404 7548770 - -18.2887 -582.044 -0.795161 -3.81346 -6.43093 Cn1ncc2ccc(NCc3cn(-c4ccccc4)nn3)cc21 1 w2 3PRP -3.4137979869424284 -2.863528448245808 -0.5502695386966203 -0.3996620130575716
AB170_985366_989486 m_271570bba 9176412 20650388 - -17.4742 -584.034 -0.832107 -3.81319 -6.33372 Cn1nnc2ccc(-c3csc(-c4ccccn4)n3)cc21 1 w2 3PRP -4.010626604647304 -3.3114564843311847 -0.6991701203161194 0.1974366046473039
AB22_11277_17569_594334 m_11bbb 18052532 10213092 - -17.4737 -583.122 -0.832081 -3.81308 -6.33352 Cc1cnnc(NC(=O)c2cc(-n3cccc3)ccn2)c1 1 all 3PRP -3.687882344988271 -3.3064374728557566 -0.3814448721325143 -0.1251976550117288
AB170_985764_989506 m_271570bba 14468016 20764838 - -17.472 -582.872 -0.831999 -3.8127 -6.3329 CCNCc1cncc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.2835245943809777 -2.895314967651147 -0.3882096267298305 -0.5291754056190223
AB30_369238_374370 m_22bbg 19898320 645154 - -17.4686 -580.651 -0.831839 -3.81196 -6.33167 O=C(NCc1nnnn1-c1cccc(Br)c1)c1cc[nH]n1 1 w2 3PRP -3.357718677061215 -2.764602451399788 -0.5931162256614266 -0.4542413229387851
AB170_985432_987441 m_271570bba 10145256 13272280 - -15.7158 -575.095 -0.924459 -3.81164 -6.11205 Cn1ncc(N)c1-c1ccc2cnccc2c1 1 w2 3PRP -3.2652571198641507 -2.7835813685419937 -0.481675751322157 -0.5463828801358495
AB12_1837_15399 m_11bbb 53213 13609100 - -17.8778 -584.591 -0.812625 -3.81155 -6.38027 O=C(Nc1cccc(-n2cnnn2)c1)c1ncc(Cl)cc1Cl 1 w2 3PRP -3.5723912032546083 -2.9782008067715218 -0.5941903964830866 -0.2391587967453916
AB146_798811_807376 m_270004bba 8155664 8858906 - -15.2447 -580.16 -0.952794 -3.81117 -6.04986 Brc1cncc(CNc2cccc(I)c2)c1 1 w2 3PRP -3.99125 -3.35525 -0.6360000000000001 0.1800799999999998
AB48_1457958_1461577 m_34bea 1952206 15741658 - -16.1685 -578.719 -0.89825 -3.81095 -6.16944 Fc1ccc(-c2cc(Cn3ccnn3)no2)cc1 1 w2 3PRP -4.016837921660382 -3.525398708735731 -0.4914392129246505 0.2058879216603815
AB170_985764_987656 m_271570bba 14468016 13593876 - -16.1629 -582.131 -0.897938 -3.80963 -6.16729 Cc1cnn(C)c1-c1cccc(-n2cnnn2)c1 1 w2 3PRP -3.851374934862729 -3.313502376640162 -0.537872558222567 0.041744934862729
AB25_260435_266841 m_22bbb 10738690 1281184 - -17.0365 -577.054 -0.851827 -3.80949 -6.27632 Cn1cc(C(=O)Nn2ccnn2)c(-c2cccnc2)n1 1 w2 3PRP -3.316088810632188 -2.8424896129977326 -0.4735991976344555 -0.4934011893678116
AB42_777309_782194 m_27bbd 14778526 19472526 - -19.4241 -586.153 -0.747083 -3.80939 -6.55668 COc1ccc(CNc2nccc(-c3ccccc3)n2)c2ccccc12 1 w2 3PRP -3.302007367321605 -3.0458796948311364 -0.2561276724904684 -0.5073826326783952
AB42_776275_781127 m_27bbd 13212760 12202434 - -18.266 -571.137 -0.794175 -3.80873 -6.42295 Cc1ccc(CNc2nnnn2Cc2ccccc2)cc1C#N 1 w2 3PRP -3.401078607684947 -2.9287934598456724 -0.4722851478392744 -0.4076513923150533
AB42_775449_780333 m_27bbd 11983738 4834618 - -16.1583 -564.716 -0.897684 -3.80855 -6.16555 CCn1cc(CNc2cnn(C)c(=O)c2Br)nn1 1 w2 3PRP -3.490514774197194 -2.8187633320699743 -0.6717514421272197 -0.3180352258028058
AB13_18274_27196 m_11bbc 52878 7533994 - -17.8613 -583.764 -0.811878 -3.80805 -6.3744 Cc1cc(F)ccc1C(=O)Nc1ccc(-n2cnnn2)cc1 1 w2 3PRP -3.942294446131593 -3.3962874115448742 -0.5460070345867187 0.1342444461315928
AB160_815990_821816_1612541 m_270004bba 11983782 15138010 - -16.1546 -583.339 -0.897479 -3.80768 -6.16414 CCn1cc(CNCc2c(C#N)cnn2C)nn1 1 all 3PRP -3.420039798338935 -2.9238865402063743 -0.4961532581325607 -0.3876402016610649
AB71_236007_237460 m_207bba 19898328 9405144 - -18.2599 -575.096 -0.793907 -3.80745 -6.42079 Cc1cc(Br)cc(CNCc2nnnn2-c2cccc(Br)c2)c1 1 w2 3PRP -3.2501141719076245 -2.7644841015686974 -0.4856300703389271 -0.5573358280923753
AB170_985397_989190 m_271570bba 9487658 18912408 - -15.6913 -577.166 -0.923015 -3.80569 -6.1025 CCn1cc(-c2ccc3ncn(C)c3c2)cn1 1 w2 3PRP -3.2169925304819205 -3.0479451998315965 -0.1690473306503239 -0.5886974695180793
AB11_1570701_1574445_810441 m_4bba 5137190 13142472 - -17.4364 -587.109 -0.830303 -3.80492 -6.31998 CC(=NNc1cccnn1)c1cccc(-n2ccnc2)c1 1 all 3PRP -3.643365895380129 -3.03999342887761 -0.6033724665025191 -0.1615541046198711
AB22_11277_15236_716892 m_11bbb 18052532 3312172 - -16.1427 -579.343 -0.896816 -3.80487 -6.15959 C#Cc1ccc(C(=O)Nc2cc(C)cnn2)nc1 1 all 3PRP -4.118189893630453 -3.43135350683792 -0.6868363867925331 0.3133198936304531
AB3_1481390_1483360 m_4dca 322726 7918854 - -17.0145 -582.783 -0.850723 -3.80455 -6.26818 Cn1cnc2cc(C=NNc3ccc(Br)cc3)ccc21 1 w2 3PRP -3.6599960655716552 -3.2210559215884467 -0.4389401439832086 -0.1445539344283446
AB45_793434_798466 m_27cbd 10745736 14595924 - -15.6855 -569.39 -0.922677 -3.8043 -6.10027 Cc1cnc(NCc2cnccc2C)c(C)n1 1 w2 3PRP -3.705944350555168 -3.081900187336683 -0.624044163218485 -0.0983556494448318
AB42_775491_781632 m_27bbd 12057044 14952334 - -17.432 -581.312 -0.830096 -3.80398 -6.31841 CN(Cc1cn(C)nn1)c1cc(-c2ccccc2)cnn1 1 w2 3PRP -3.442605436363016 -3.0753447270958407 -0.3672607092671751 -0.3613745636369843
AB30_370040_374182 m_22bbg 20635272 575632 - -19.3948 -575.883 -0.745952 -3.80362 -6.54676 Cc1cc(C(=O)NCc2ccc3c(ccn3C)c2)ccc1-n1cnnn1 1 w2 3PRP -3.64168051338094 -3.0909864059129184 -0.5506941074680216 -0.16193948661906
AB170_986185_986959 m_271570bba 21604510 12089864 - -17.8372 -586.484 -0.810782 -3.80291 -6.3658 Cc1nn(C)c2ncc(-c3cccc(-n4cncn4)c3)cc12 1 w2 3PRP -3.684747980774015 -3.1427917597980533 -0.5419562209759619 -0.1181620192259846
AB30_369238_376393 m_22bbg 19898320 4785632 - -20.469 -580.918 -0.705828 -3.801 -6.66241 Cc1c(C(=O)NCc2nnnn2-c2cccc(Br)c2)cnn1-c1ccccc1Cl 1 w2 3PRP -3.263966959138041 -2.825540265702021 -0.4384266934360199 -0.5370330408619592
AB146_800744_807620 m_270004bba 8296560 10115304 - -16.9961 -583.722 -0.849804 -3.80044 -6.26141 Cn1nnc(CNc2ccc3c(c2)n(C)c(=O)n3C)n1 1 w2 3PRP -3.346722941923935 -2.9478084147379726 -0.3989145271859624 -0.453717058076065
AB47_1455076_1456655 m_34bba 15281754 10969964 - -18.999 -586.394 -0.759961 -3.7998 -6.49758 Cc1ccc2ncc(Cn3nc(CO)c(-c4ccccc4)n3)cc2c1 1 w2 3PRP -3.2576 -2.8832 -0.3744 -0.5421999999999998
AB146_805653_808028 m_270004bba 20030194 12218250 - -17.4123 -583.038 -0.829159 -3.79968 -6.31128 Clc1cncc(CNCc2cccc(-n3ccnn3)c2)c1 1 w2 3PRP -3.4140188927421007 -2.875457139639672 -0.5385617531024285 -0.3856611072578992
AB39_274209_284629_997615 m_22bbb 13422054 10268506 - -16.1182 -577.377 -0.895454 -3.79909 -6.15023 Cn1cc(C(=O)Nc2cccc(NC=O)c2)nn1 1 all 3PRP -3.9414131983338168 -3.509606657289232 -0.431806541044585 0.1423231983338166
AB19_73924_84402 m_11dbb 4712666 15070060 - -16.9861 -583.264 -0.849305 -3.79821 -6.25773 O=C(c1cnc2ncccn12)N1CCn2cnnc2C1 1 w2 3PRP -3.441085010574426 -2.859260122828981 -0.5818248877454448 -0.3571249894255741
AB1_1471686_1473836 m_4bba 17547962 8687564 - -16.5554 -583.21 -0.871337 -3.79807 -6.20424 Cc1cc(Br)cn2c(C=Nn3cnnc3C)cnc12 1 w2 3PRP -4.01041644379129 -3.3955822770181845 -0.6148341667731057 0.21234644379129
AB170_985769_991929 m_271570bba 14571828 21751416 - -16.9834 -584.632 -0.849172 -3.79761 -6.25675 Cc1cnn(-c2cccc(-c3ccc(CO)cn3)c2)c1 1 w2 3PRP -3.319219305800688 -2.984703536366719 -0.3345157694339686 -0.4783906941993123
AB83_1584817_1597673 m_527bbb 284008 156235 - -17.4012 -584.483 -0.828628 -3.79725 -6.30724 O=C(Nc1ccc(-n2cnnn2)cc1)c1cncc(Br)c1 1 w2 3PRP -4.02066462759816 -3.3337147091352555 -0.6869499184629047 0.2234146275981601
AB22_10992_18630_1005440 m_11bbb 16700634 12523116 - -16.9789 -583.195 -0.848944 -3.79659 -6.25507 Cc1cc(NC(=O)c2ccc3ccn(C)c3c2)cnn1 1 all 3PRP -4.023133505117622 -3.5638451425391646 -0.4592883625784574 0.2265435051176219
AB1_1471686_1476013 m_4bba 17547962 16951036 - -16.9714 -583.276 -0.848572 -3.79493 -6.25233 Cc1nncn1N=Cc1cc(-n2cccn2)ccc1O 1 w2 3PRP -3.29641141243019 -2.860825370413231 -0.435586042016959 -0.4985185875698099
AB1_1471692_1473245 m_4bba 17665396 6406274 - -16.1 -583.562 -0.894446 -3.79481 -6.14331 CCc1nncn1N=Cc1cnc2cnccn12 1 w2 3PRP -3.20955767980574 -2.820884652413534 -0.3886730273922061 -0.5852523201942601
AB83_1584675_1602348 m_527bbb 236355 7968772 - -16.9699 -567.868 -0.848496 -3.79459 -6.25178 CCCn1cc(C(=O)NNc2nc(C)cc(C)n2)nn1 1 w2 3PRP -3.255044154846444 -2.7065366799657453 -0.5485074748806986 -0.539545845153556
AB72_239925_241350 m_207bca 14425904 10548198 - -15.6426 -580.656 -0.920156 -3.7939 -6.0836 CCn1cc(NCc2cc(C)cc(Cl)c2)nn1 1 w2 3PRP -3.471169865519997 -2.98488593732215 -0.4862839281978472 -0.3227301344800026
AB170_985849_987377 m_271570bba 16157400 13074568 - -15.6331 -581.713 -0.919594 -3.79158 -6.07989 FCCn1cc(-c2ccc3nccn3c2)cn1 1 w2 3PRP -3.58079596803642 -3.111732069216152 -0.4690638988202682 -0.2107840319635801
AB15_1807627_1810907_194493 m_7bbb 214620 6894128 - -15.6329 -582.022 -0.919582 -3.79153 -6.07981 CCc1nnc(SCc2nc(C)cc(O)n2)[nH]1 1 all 3PRP -3.865775327454111 -3.1963770023538323 -0.6693983251002789 0.0742453274541112
AB131_597580_608108 m_240690bbc 16700638 13151078 - -16.5266 -583.096 -0.869823 -3.79147 -6.19346 Cc1cc(NC(=O)c2ccn(CCCN)n2)cnn1 1 w2 3PRP -3.766318102953013 -3.40590598504236 -0.360412117910653 -0.025151897046987
AB15_1807751_1813340_726453 m_7bbb 8988502 20610024 - -16.526 -585.866 -0.869787 -3.79132 -6.19321 Oc1nnc(SCc2cccc(-n3cccn3)c2)[nH]1 1 all 3PRP -4.072817523404082 -3.4412360080584263 -0.6315815153456561 0.2814975234040826
AB30_363775_383818 m_22bbg 11569172 14775530 - -17.3718 -584.712 -0.827229 -3.79084 -6.29659 Cn1cc(CCNC(=O)c2nccc3ncccc23)nn1 1 w2 3PRP -3.441950782692308 -3.0146801536102346 -0.4272706290820736 -0.348889217307692
AB71_235423_238286 m_207bba 16656506 15095486 - -17.3701 -582.997 -0.827147 -3.79046 -6.29596 Brc1cc(CNCc2ccc(-n3ccnn3)cc2)ccn1 1 w2 3PRP -3.609978558174022 -3.131644942776727 -0.478333615397295 -0.1804814418259779
AB42_775116_780045 m_27bbd 10973776 205314 - -16.0799 -586.59 -0.893329 -3.79007 -6.13564 CCS(=O)(=O)CCCNc1ccc2nncn2n1 1 w2 3PRP -3.435596147525039 -2.7445171200453866 -0.6910790274796526 -0.3544738524749609
AB30_369238_387911 m_22bbg 19898320 20853820 - -18.9453 -583.45 -0.757813 -3.78907 -6.47921 Cc1cc(Cl)cc(C(=O)NCc2nnnn2-c2cccc(Br)c2)c1C 1 w2 3PRP -3.512 -2.9776 -0.5344000000000002 -0.2770700000000001
AB170_985461_989315 m_271570bba 10420252 19898364 - -18.9445 -461.147 -0.757782 -3.78891 -6.47894 COc1ccc2cc(-c3cccc(-n4nnnc4CN)c3)ccc2c1 1 w2 5V5H -3.511 -3.1688 -0.3422 -0.2779099999999999
AB71_235641_237404 m_207bba 17597928 8858902 - -18.9436 -577.864 -0.757743 -3.78871 -6.47861 Brc1cncc(CNCc2nnnn2-c2cccc3ccccc23)c1 1 w2 3PRP -3.314 -2.9018 -0.4121999999999999 -0.4747099999999999
AB13_21426_28263 m_11bbc 14022312 9749140 - -15.6159 -573.854 -0.918585 -3.78742 -6.07321 Cn1nncc1C(=O)NCCCn1ccnn1 1 w2 3PRP -3.592680213663201 -3.213839567356448 -0.3788406463067528 -0.194739786336799
AB84_1609695_1613980 m_527bbc 9865814 769896 - -19.6793 -570.879 -0.728863 -3.78728 -6.55976 O=C(NCCc1nnnn1-c1ccccc1)c1ccccc1-n1cccn1 1 w2 3PRP -3.3261149008014343 -2.734908225151257 -0.5912066756501773 -0.4611650991985656
AB163_916612_918568 m_270302bba 14761754 19073024 - -17.7629 -581.84 -0.807403 -3.78705 -6.33926 NC(=O)c1nnc(NCc2ccc(-c3ccccc3)cn2)s1 1 w2 3PRP -3.584117242654167 -3.316763544344232 -0.2673536983099351 -0.2029327573458328
AB170_985764_991996 m_271570bba 14468016 21751594 - -16.5051 -581.696 -0.868691 -3.78654 -6.1854 Cc1cc(F)cnc1-c1cccc(-n2cnnn2)c1 1 w2 3PRP -3.652986730420954 -3.2019553976314303 -0.4510313327895239 -0.1335532695790457
AB42_776985_779904 m_27bbd 14188514 60868 - -18.931 -581.011 -0.757239 -3.78619 -6.4743 Cc1ccn(-c2ccc(CNc3nnnn3-c3ccccc3)cn2)n1 1 w2 3PRP -3.3728 -2.948 -0.4247999999999998 -0.4133900000000001
AB3_1481541_1482508 m_4dca 16905012 1180734 - -17.3484 -584.633 -0.826113 -3.78572 -6.28809 Cc1cc(CO)nc(NN=Cc2cn3ccccc3n2)n1 1 w2 3PRP -3.295744796234193 -2.822211974422089 -0.4735328218121037 -0.4899752037658071
AB72_239909_241350 m_207bca 14048676 10548198 - -17.3479 -573.349 -0.826091 -3.78562 -6.28792 Cc1cc(Cl)cc(CNc2cn(-c3ccccc3)nn2)c1 1 w2 3PRP -3.295308360453721 -2.8145743482638297 -0.4807340121898913 -0.4903116395462792
AB146_798835_808053 m_270004bba 8155748 12310846 - -19.2978 -586.055 -0.742224 -3.78461 -6.51404 Cn1nnnc1-c1cccc(NCc2cn(-c3ccc(F)cc3)nn2)c1 1 w2 3PRP -3.200615325455164 -2.821718952368192 -0.3788963730869721 -0.5839946745448357
AB3_1481503_1483521 m_4dca 13577138 8695380 - -18.5359 -583.902 -0.77233 -3.78363 -6.42604 Cc1cc(NN=Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)nnc1C 1 w2 3PRP -3.874888648937756 -3.209852183772123 -0.6650364651656329 0.0912586489377558
AB161_824595_829597_894157 m_270004bca 8139194 7548220 - -16.4875 -586.068 -0.867762 -3.78249 -6.17878 CCN(CCCO)Cc1ccc(-n2cncn2)cc1 1 all 5V5H -3.237056004913626 -2.8621906957691285 -0.3748653091444973 -0.5454339950863742
AB42_771244_780402 m_27bbd 1878270 5902348 - -17.7351 -587.266 -0.80614 -3.78113 -6.32935 Cn1cc(-c2ccc(NCc3ccc(F)c(F)c3)nn2)cn1 1 w2 3PRP -3.223381630580474 -2.828747104606239 -0.3946345259742347 -0.5577483694195262
AB48_1458141_1460320 m_34bea 5360842 1282716 - -16.0412 -564.382 -0.89118 -3.78096 -6.12088 Cn1cc(-c2nc(Cn3cc(I)cn3)cs2)cn1 1 w2 3PRP -3.663048828806712 -3.331180046169825 -0.3318687826368869 -0.1179111711932878
AB40_294622_305038_1705675 m_22bbc 21212400 12216476 - -17.3241 -584.923 -0.824959 -3.78044 -6.27931 O=C(NNc1ccc2cn[nH]c2n1)c1cn(C2CC2)nn1 1 all 3PRP -3.284833901722393 -2.842069802433565 -0.4427640992888282 -0.4956060982776069
AB3_1481449_1483521 m_4dca 10542434 8695380 - -19.6433 -587.398 -0.72753 -3.78036 -6.54777 Clc1ccc(-n2cc(C=NNc3nnc(-c4ccccc4)s3)nn2)cc1Cl 1 w2 3PRP -3.3309261530446808 -2.9058039048313864 -0.4251222482132943 -0.4494338469553192
AB30_361406_374230 m_22bbg 7839488 592122 - -17.7302 -583.701 -0.805918 -3.78009 -6.3276 Cc1cc(CNC(=O)c2cn(-c3ccccc3)nn2)ncn1 1 w2 3PRP -3.357058479735442 -2.9044333589124807 -0.4526251208229612 -0.423031520264558
AB170_985824_989217 m_271570bba 15493854 19472238 - -15.5856 -557.833 -0.916797 -3.78005 -6.0614 Cc1ccc(-c2cn3ccccc3n2)cc1C 1 w2 3PRP -3.621541953042524 -3.227179026733446 -0.394362926309078 -0.158508046957476
AB42_770452_781333 m_27bbd 570868 13425056 - -18.5174 -589.114 -0.771559 -3.77985 -6.41963 c1ccc(-c2nnc3ccc(NCCCn4cccn4)nn23)nc1 1 w2 3PRP -3.5519642511808405 -2.9150969180572144 -0.6368673331236261 -0.2278857488191596
AB25_261046_275777 m_22bbb 12909306 15069062 - -16.0312 -573.458 -0.890622 -3.77859 -6.11705 Cc1cc(NC(=O)Cn2nnnc2C)cnc1C 1 w2 3PRP -3.5376552262762977 -2.95829907022412 -0.5793561560521776 -0.2409347737237022
AB69_1700974_1703937 m_62bba 321186 10302582 - -15.1088 -580.977 -0.944298 -3.77719 -5.99592 CCCn1nnnc1CSCc1ccon1 1 w2 3PRP -3.4925 -2.94225 -0.5502500000000001 -0.2846899999999999
AB25_257322_275913 m_22bbb 153417 15139970 - -17.3092 -596.424 -0.824249 -3.77718 -6.2739 CCn1ncnc1C(=O)Nc1cccc(-n2cnnn2)c1 1 w2 5V5H -3.468136929520627 -2.936994584686221 -0.5311423448344059 -0.3090430704793729
AB71_231173_237307 m_207bba 662702 7834748 - -15.1048 -573.615 -0.944048 -3.77619 -5.99433 Cc1nn(C)cc1CNCc1nncn1C 1 w2 3PRP -3.41225 -2.833 -0.5792499999999996 -0.3639400000000004
AB170_985769_991922 m_271570bba 14571828 21751396 - -17.3046 -583.295 -0.824027 -3.77617 -6.27222 COc1ccc(-c2cccc(-n3cc(C)cn3)c2)cc1C 1 w2 3PRP -3.4838486176176184 -3.15106633500773 -0.3327822826098883 -0.2923213823823816
AB22_10992_14084_149655 m_11bbb 16700634 602806 - -17.7113 -582.961 -0.805061 -3.77607 -6.32087 Cc1cc(NC(=O)c2cn(-c3cccc(Br)c3)nn2)cnn1 1 all 3PRP -3.7725866759125264 -3.3468248453503726 -0.4257618305621538 -0.0034833240874734
AB39_271232_286063_959834 m_22bbb 2009938 12216476 - -18.4984 -585.533 -0.770767 -3.77597 -6.41304 CN(C)c1ccc2cc(NC(=O)c3cn(C4CC4)nn3)ccc2n1 1 all 3PRP -3.2008707213819183 -2.753838843323988 -0.4470318780579303 -0.5750992786180817
AB170_986185_988328 m_271570bba 21604510 15548694 - -16.0193 -576.09 -0.88996 -3.77578 -6.1125 Clc1ccc(-c2cccc(-n3cncn3)c2)cc1 1 w2 3PRP -3.8084771234707455 -3.294881898068916 -0.5135952254018297 0.0326971234707453
AB131_599555_608089 m_240690bbc 17030874 12884276 - -15.567 -583.629 -0.915709 -3.77556 -6.0542 Cn1nncc1CNC(=O)c1cc(N)ccn1 1 w2 3PRP -3.2293618473587733 -2.753264415412452 -0.4760974319463211 -0.5461981526412267
AB83_1584632_1603758 m_527bbb 215605 10565974 - -18.1028 -575.74 -0.787078 -3.77469 -6.36556 CCn1nncc1C(=O)NCc1ccc2cc(OC)ccc2c1 1 w2 3PRP -3.2386458791344857 -2.704640464734317 -0.5340054144001685 -0.5360441208655145
AB1_1471692_1473685 m_4bba 17665396 7944994 - -17.7043 -581.72 -0.804741 -3.77457 -6.31836 CCc1nncn1N=Cc1cn(-c2ccc(Br)cc2)nc1C 1 w2 3PRP -3.386053777159805 -2.853265186987134 -0.5327885901726708 -0.3885162228401952
AB146_799027_806873 m_270004bba 8156426 7549292 - -17.2938 -582.716 -0.823513 -3.77381 -6.26831 Cc1cc(CNc2ccc(-n3ccnn3)cc2)cnc1Cl 1 w2 3PRP -3.518545262165141 -3.0797090849005606 -0.4388361772645806 -0.2552647378348589
AB170_985666_988191 m_271570bba 13465822 15258496 - -15.0925 -577.423 -0.943282 -3.77313 -5.98947 c1ccc(-c2nnc(-c3ccon3)s2)nc1 1 w2 3PRP -4.009 -3.525 -0.4840000000000004 0.2358700000000002
AB12_7160_11695 m_11bbb 16700634 4905080 - -18.0946 -587.429 -0.78672 -3.77298 -6.36266 Cc1cc(NC(=O)C(=O)c2cnn(-c3ccccc3)c2)cnn1 1 w2 3PRP -3.267629382688418 -2.922329513009903 -0.3452998696785152 -0.5053506173115818
AB1_1471692_1473302 m_4bba 17665396 6671996 - -14.6115 -581.528 -0.974102 -3.77268 -5.92468 CCc1nncn1N=Cc1ccn(C)c1 1 w2 3PRP -3.335929655533321 -2.916614658583932 -0.4193149969493892 -0.4367503444666787
AB71_232975_237668 m_207bba 7963736 11245486 - -15.0905 -579.581 -0.943158 -3.77263 -5.98868 Cc1cc(CNCc2ccn(C)n2)n(C)n1 1 w2 3PRP -3.3575 -2.9625 -0.395 -0.41513
AB44_377130_387244_329557 m_22bbg 11983736 592122 - -17.6915 -585.711 -0.804159 -3.77184 -6.3138 CCn1cc(CNC(=O)c2cn(-c3ccccc3)nn2)nn1 1 all 3PRP -3.3152711393297425 -2.757538065343465 -0.5577330739862774 -0.4565688606702576
AB97_1692676_1705676_36 m_527bbb 13657202 15069064 - -15.0843 -578.655 -0.942768 -3.77107 -5.98621 CCCCN(C)NC(=O)Cn1nnnc1C 1 all 3PRP -3.273 -2.85725 -0.41575 -0.4980699999999998
AB30_363983_380170 m_22bbg 11945920 10565972 - -15.5434 -580.171 -0.914316 -3.76982 -6.04499 CCn1nncc1C(=O)NCCn1ccnn1 1 w2 3PRP -3.446673767391328 -2.9109125716860684 -0.5357611957052595 -0.3231462326086722
AB217_1285409_1288295 m_274090bba 12938214 14260840 - -17.6799 -581.184 -0.803633 -3.76937 -6.30966 C1=C(c2cncc3ccccc23)N=NN1Cc1ccccn1 1 w2 3PRP -3.857227360305704 -3.182873494472908 -0.6743538658327961 0.087857360305704
AB146_803917_806694 m_270004bba 14047930 7548770 - -18.8415 -586.658 -0.753658 -3.76829 -6.44369 O=c1[nH]c(CNCc2cn(-c3ccccc3)nn2)nc2ccccc12 1 w2 3PRP -3.8288 -3.2216 -0.6072000000000002 0.0605100000000002
AB146_804946_808758 m_270004bba 16810288 15095490 - -18.0719 -575.584 -0.785734 -3.76825 -6.35469 Brc1cc(CNCCCc2cnn(-c3ccccc3)c2)ccn1 1 w2 3PRP -3.329349649249313 -2.745092261061389 -0.584257388187924 -0.438900350750687
AB15_1807751_1812266_868423 m_7bbb 8988502 13582122 - -15.0713 -573.582 -0.941958 -3.76783 -5.98106 Cc1cc(CSc2nnc(O)[nH]2)ccc1Cl 1 all 3PRP -4.44875 -3.8185 -0.6302500000000006 0.6809200000000004
AB170_986185_989252 m_271570bba 21604510 19628384 - -16.4178 -583.026 -0.864093 -3.7665 -6.15266 Cc1cnc(-c2cccc(-n3cncn3)c2)cc1C 1 w2 3PRP -3.65092198881612 -3.365987647348882 -0.2849343414672378 -0.1155780111838802
AB47_1454871_1456335 m_34bba 7291350 8635620 - -18.0625 -585.388 -0.785325 -3.76628 -6.35137 Cc1cc(OCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)ccc1Br 1 w2 3PRP -3.227803129603518 -2.715274699851228 -0.5125284297522898 -0.5384768703964822
AB1_1471692_1475643 m_4bba 17665396 15095362 - -15.5268 -574.898 -0.913342 -3.7658 -6.03855 CCc1nncn1N=Cc1cc(Br)ccc1C 1 w2 3PRP -3.214082102981485 -2.7433204547859624 -0.4707616481955226 -0.551717897018515
AB42_779771_781908 m_27bbd 21537114 16733688 - -16.4144 -584.823 -0.863918 -3.76573 -6.15142 OCc1cn(CCNc2ccn3ccnc3n2)nn1 1 w2 3PRP -3.66331043844513 -3.053523417817177 -0.609787020627953 -0.1024195615548699
AB15_1807638_1813340_204465 m_7bbb 231077 20610024 - -18.8223 -575.628 -0.752893 -3.76447 -6.43715 c1cc(CSc2nnc(CCC3CCCC3)[nH]2)cc(-n2cccn2)c1 1 all 3PRP -3.625 -3.1468 -0.4782000000000002 -0.1394700000000002
AB19_74342_78549 m_11dbb 7762086 592120 - -17.6497 -585.728 -0.802257 -3.76292 -6.29886 Cc1cc(COC(=O)c2cn(-c3ccccc3)nn2)ncn1 1 w2 3PRP -3.511842199809615 -3.0248917636534007 -0.4869504361562145 -0.2510778001903846
AB170_985769_987533 m_271570bba 14571828 13358644 - -16.3993 -579.09 -0.863123 -3.76227 -6.14575 Cc1cnn(-c2cccc(-c3cncc(Cl)c3)c2)c1 1 w2 3PRP -3.651380820283861 -3.031958338833344 -0.6194224814505169 -0.1108891797161391
AB100_517027_520958 m_2230bbb 13609574 10302592 - -14.5606 -582.02 -0.970709 -3.75954 -5.90405 CC(NCc1ccon1)c1nnnn1C 1 w2 3PRP -3.544812557338775 -2.996398115515805 -0.54841444182297 -0.2147274426612249
AB42_775212_781712 m_27bbd 11569174 15414346 - -15.947 -579.506 -0.885945 -3.75875 -6.08493 Cn1cc(CCNc2ccc3nccn3n2)nn1 1 w2 3PRP -3.900401005024996 -3.2343064171472684 -0.6660945878777276 0.1416510050249959
AB137_698029_703044 m_269862bba 8317592 12097752 - -16.8096 -579.833 -0.840479 -3.75874 -6.19271 Cc1ccc(NCc2cnc3c(c2)c(C)nn3C)cn1 1 w2 3PRP -3.7268544980989 -3.1497253531062035 -0.5771291449926963 -0.0318855019011001
AB22_10992_15622_1254248 m_11bbb 16700634 5136170 - -17.2226 -580.019 -0.820125 -3.75828 -6.24251 Cc1cc(NC(=O)c2cc(-n3cccn3)ccn2)cnn1 1 all 3PRP -4.01739135924462 -3.3974343330841656 -0.6199570261604541 0.2591113592446197
AB39_273633_284629_1232454 m_22bbb 11619418 10268506 - -17.2221 -582.493 -0.820101 -3.75817 -6.24233 Cn1cc(C(=O)Nc2cnc(-c3ccc(Cl)s3)nc2)nn1 1 all 3PRP -3.522254966299153 -3.094547901436608 -0.4277070648625449 -0.2359150337008468
AB170_985611_988578 m_271570bba 13136362 16463412 - -15.4944 -584.907 -0.911433 -3.75793 -6.02593 Cn1ccc(-c2cnn(-c3ccncc3)c2)n1 1 w2 5V5H -3.4369723423898746 -3.068803263584721 -0.3681690788051535 -0.3209576576101254
AB72_239909_241084 m_207bca 14048676 7834768 - -17.2195 -580.857 -0.819978 -3.75761 -6.24139 Fc1ccc(CNc2cn(-c3ccccc3)nn2)cc1Cl 1 w2 3PRP -3.4858125786297425 -2.963180731514541 -0.5226318471152016 -0.2717974213702576
AB170_985611_986960 m_271570bba 13136362 12089866 - -17.6155 -582.913 -0.800704 -3.75563 -6.28667 Cc1nc2cc(-c3cnn(-c4ccncc4)c3)cnc2n1C 1 w2 3PRP -3.7303729340741154 -3.3090883185554296 -0.4212846155186858 -0.0252570659258846
AB39_270633_284629_904930 m_22bbb 594714 10268506 - -17.2039 -584.443 -0.819232 -3.75419 -6.23572 Cn1cc(C(=O)Nc2cccc(-c3nncn3C)c2)nn1 1 all 3PRP -3.301418461380329 -3.012497974707875 -0.2889204866724539 -0.4527715386196709
AB25_261899_267156 m_22bbb 15605718 2164986 - -15.4771 -584.795 -0.910417 -3.75375 -6.01921 O=C(CCCn1cccn1)Nc1ccnnc1 1 w2 3PRP -3.62178448866756 -3.008411892950674 -0.6133725957168861 -0.13196551133244
AB25_262120_279610 m_22bbb 16700636 20854438 - -16.7872 -582.919 -0.839358 -3.75372 -6.18444 Cc1cc(NC(=O)c2ccc3ncncc3c2)cnn1 1 w2 3PRP -4.103184738712114 -3.6014110845611613 -0.501773654150953 0.3494647387121143
AB3_1481403_1484525 m_4dca 1944886 12496754 - -17.1993 -588.354 -0.819014 -3.75319 -6.23406 Cc1cc(NN=Cc2cnc3onc(C)c3c2)ccc1Br 1 w2 3PRP -4.873023706859946 -4.373086520329287 -0.4999371865306585 1.1198337068599455
AB25_262120_272336 m_22bbb 16700636 11403062 - -15.9231 -584.375 -0.884617 -3.75311 -6.0758 Cc1cc(NC(=O)CC(C)n2cccn2)cnn1 1 w2 3PRP -3.2981817297144533 -2.8519973507857417 -0.4461843789287116 -0.4549282702855466
AB72_238815_240550 m_207bca 1078160 121433 - -16.3593 -582.089 -0.861018 -3.75309 -6.13076 Cc1nc(CNc2ccc(-n3cccn3)cc2)cs1 1 w2 3PRP -3.4774836940099747 -2.9697866749544217 -0.507697019055553 -0.2756063059900251
AB170_985769_988386 m_271570bba 14571828 15549034 - -16.7819 -575.247 -0.839096 -3.75255 -6.18252 Cc1cnn(-c2cccc(-c3cc(O)c(F)cn3)c2)c1 1 w2 3PRP -3.550652341471916 -2.9243297009742246 -0.6263226404976914 -0.2018976585280838
AB22_11277_20350_1120151 m_11bbb 18052532 16472876 - -15.9151 -581.271 -0.884175 -3.75124 -6.07276 CCc1ccc(C(=O)Nc2cc(C)cnn2)nc1 1 all 3PRP -3.826154793000409 -3.211207595628508 -0.614947197371901 0.074914793000409
AB83_1596784_1603135 m_527bbb 21288856 9395602 - -17.5935 -585.772 -0.799702 -3.75094 -6.2788 Cc1ccc2ncc(C(=O)NCc3nnnn3C)c(O)c2c1 1 w2 3PRP -3.489456124592276 -3.20270116109398 -0.286754963498296 -0.2614838754077238
AB85_249321_250442_1793619 m_207bba 21504874 9278934 - -15.0007 -577.978 -0.937546 -3.75018 -5.95304 Cn1cc(CNCCCCC#N)cc1C#N 1 all 3PRP -3.83725 -3.269 -0.5682499999999999 0.0870700000000002
AB146_798528_808758 m_270004bba 8145332 15095490 - -15.0006 -583.776 -0.937534 -3.75014 -5.95297 Brc1cccc(NCc2ccnc(Br)c2)c1 1 w2 3PRP -3.401 -2.96525 -0.4357499999999996 -0.3491400000000002
AB3_1481414_1483024 m_4dca 4711290 6553860 - -17.5853 -568.131 -0.799333 -3.74921 -6.27591 CC(=NNc1cc(C)ncn1)c1nc2cc(Cl)ccc2n1C 1 w2 3PRP -3.3444796374704606 -2.8148890580431245 -0.5295905794273361 -0.4047303625295395
AB44_376789_387244_301317 m_22bbg 11569172 592122 - -17.5784 -585.028 -0.799019 -3.74773 -6.27344 Cn1cc(CCNC(=O)c2cn(-c3ccccc3)nn2)nn1 1 all 3PRP -3.205259569690248 -2.7907973770949406 -0.4144621925953071 -0.5424704303097521
AB146_798888_809007 m_270004bba 8155932 15772704 - -19.1096 -586.809 -0.734985 -3.7477 -6.45051 Cc1ccc(NCc2ccc(-c3ccncc3)cc2)cc1-n1cnnn1 1 w2 3PRP -3.3584888142414018 -2.781122912394588 -0.5773659018468136 -0.3892111857585982
AB92_109118_120714 m_1458bbb 1161638 10893826 - -18.7375 -580.884 -0.749498 -3.74749 -6.40812 Cc1c(C(=O)OCc2ccc(Cl)c(Br)c2)nnn1-c1cccc(Br)c1 1 w2 3PRP -3.3270000000000004 -2.9154 -0.4116000000000004 -0.4204899999999996
AB30_360792_376673 m_22bbg 6953124 5344912 - -17.1693 -582.347 -0.817586 -3.74665 -6.22319 O=C(Cc1ccon1)NCc1cn(-c2ccccc2)nn1 1 w2 3PRP -3.383686605999298 -2.959252809490293 -0.424433796509005 -0.362963394000702
AB146_798835_809329 m_270004bba 8155748 17630404 - -18.3541 -584.344 -0.764756 -3.74652 -6.36302 COC(=O)c1cc(CNc2cccc(-c3nnnn3C)c2)ccn1 1 w2 3PRP -3.4025453768710667 -2.811197728134161 -0.5913476487369058 -0.3439746231289331
AB101_525234_531150 m_2230bbc 12057054 13445366 - -15.4468 -577.231 -0.908636 -3.7464 -6.00744 Cc1cn(C)nc1CN(C)Cc1cn(C)nn1 1 w2 3PRP -3.389192824257717 -2.712033359156276 -0.6771594651014414 -0.3572071757422828
AB56_792494_793064_1098818 m_27bbd 20759446 210123 - -16.7544 -601.189 -0.837719 -3.74639 -6.17237 c1ccc(CCCCNc2ccc3nnnn3n2)cc1 1 all 5V5H -3.728196138885399 -3.1434643627692043 -0.5847317761161945 -0.018193861114601
AB137_699012_703841 m_269862bba 11687734 16837396 - -16.3285 -580.284 -0.859397 -3.74602 -6.11922 Cc1nn2c(CNCc3cn(C)nn3)c(C)nc2s1 1 w2 3PRP -3.874831745073788 -3.198514161623372 -0.676317583450416 0.1288117450737878
AB1_1471686_1472301 m_4bba 17547962 67561 - -17.1652 -585.485 -0.817389 -3.74575 -6.22169 COc1cccc(-c2nc(C=Nn3cnnc3C)cs2)c1 1 w2 3PRP -3.776915244204557 -3.2291883397122154 -0.5477269044923414 0.0311652442045566
AB25_262276_277559 m_22bbb 17547966 16927694 - -16.3273 -580.827 -0.85933 -3.74573 -6.11875 Cc1ccn2c(C(=O)Nn3cnnc3C)cnc2c1 1 w2 3PRP -3.32423398378444 -3.0560469908897527 -0.2681869928946874 -0.4214960162155599
AB1_1471686_1472777 m_4bba 17547962 2008244 - -14.5055 -573.625 -0.967034 -3.74531 -5.88169 CC(=Nn1cnnc1C)c1cnn(C)c1 1 w2 3PRP -3.4182951013626663 -2.9576682820537306 -0.4606268193089358 -0.3270148986373336
AB97_1685698_1702000_973838 m_527bbb 2014116 8752054 - -15.8872 -582.21 -0.882623 -3.74465 -6.06211 Cn1nnc2ccc(C(=O)NCC(C)(C)C)cc21 1 all 3PRP -3.5751318856791845 -3.061772362537752 -0.5133595231414327 -0.1695181143208155
AB163_916255_918070 m_270302bba 9162052 13429052 - -15.8825 -582.842 -0.882359 -3.74353 -6.06029 OCc1cccc(NCc2cn3ccnc3s2)n1 1 w2 3PRP -3.375020666603392 -2.9578276657033284 -0.4171930009000637 -0.3685093333966076
AB42_778169_781817 m_27bbd 16656498 16464562 - -17.9513 -578.913 -0.780492 -3.74311 -6.31229 c1ccc2cc(NCc3ccc(-n4ccnn4)cc3)ncc2c1 1 w2 3PRP -3.4940760363544023 -3.1316779847232064 -0.362398051631196 -0.2490339636455978
AB72_239869_240705 m_207bca 13637966 1127558 - -18.3359 -582.591 -0.763997 -3.7428 -6.35671 Cc1c(NCc2ccc3c(c2)CCO3)nnn1-c1ccc(F)cc1 1 w2 3PRP -3.396829900804572 -2.9373464498874946 -0.4594834509170775 -0.3459700991954277
AB231_1297164_1301689_240405 m_274090bba 12935374 21002088 - -19.8047 -580.757 -0.707311 -3.74274 -6.52202 CCc1cccc(C)c1NC(=O)CN1C=C(c2ccc3cccnc3c2)N=N1 1 all 3PRP -3.456863070142392 -2.870451190268576 -0.586411879873816 -0.2858769298576078
AB170_985961_986234 m_271570bba 17833360 11651876 - -15.8784 -568.76 -0.882133 -3.74257 -6.05874 Cn1cnc(-c2ccc(-c3ccccc3)nc2)n1 1 w2 3PRP -4.051486153938522 -3.390812718049891 -0.660673435888631 0.3089161539385219
AB1_1471686_1472786 m_4bba 17547962 2055278 - -14.9695 -581.283 -0.935594 -3.74238 -5.94065 CCn1cc(C(C)=Nn2cnnc2C)cn1 1 w2 3PRP -3.33325 -2.73975 -0.5935000000000001 -0.4091299999999997
AB25_256972_265200 m_22bbb 57728 246112 - -17.147 -577.067 -0.816523 -3.74178 -6.2151 Cc1ccc(NC(=O)c2cnc3c(c2)c(C)nn3C)cc1 1 w2 3PRP -3.3734303651582063 -2.7986444422766024 -0.5747859228816039 -0.3683496348417936
AB170_985480_987371 m_271570bba 11829848 13024092 - -17.1461 -584.569 -0.816481 -3.74159 -6.21478 c1ccc2cc(-c3cncc(-n4cccn4)c3)ccc2c1 1 w2 3PRP -3.903263402651196 -3.2894164774173493 -0.6138469252338465 0.1616734026511959
AB131_587799_607815 m_240690bbc 7352168 3025684 - -17.5484 -585.195 -0.797655 -3.74133 -6.26273 NCc1ccc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1 1 w2 3PRP -3.225726838460386 -2.8592348070450915 -0.3664920314152944 -0.5156031615396142
AB25_262120_265942 m_22bbb 16700636 592122 - -17.1447 -583.754 -0.816413 -3.74127 -6.21426 Cc1cc(NC(=O)c2cn(-c3ccccc3)nn2)cnn1 1 w2 3PRP -3.872712898018157 -3.4120549317299766 -0.4606579662881804 0.131442898018157
AB71_233558_237976 m_207bba 10228250 13221892 - -15.8699 -573.74 -0.881661 -3.74057 -6.0555 Cc1cc(CNCc2cnnn2C)c(C)cc1I 1 w2 3PRP -3.5213917703090067 -3.1209336298970256 -0.4004581404119811 -0.2191782296909932
AB15_1807627_1810572_1538784 m_7bbb 214620 3366932 - -15.4203 -578.626 -0.907075 -3.73997 -5.99712 CCc1nnc(SCc2cc(C)cc(C)c2)[nH]1 1 all 3PRP -3.60990024304078 -3.061284659208595 -0.5486155838321851 -0.1300697569592199
AB42_777457_780045 m_27bbd 15077380 205314 - -17.9345 -584.763 -0.779762 -3.73961 -6.30638 Clc1ccc(-c2cc(CNc3ccc4nncn4n3)on2)cc1 1 w2 3PRP -3.5493323560795265 -3.1191671198797817 -0.4301652361997448 -0.1902776439204734
AB22_7588_17569_594334 m_11bbb 5128602 10213092 - -16.7184 -584.65 -0.83592 -3.73835 -6.15911 O=C(Nc1cccnn1)c1cc(-n2cccc2)ccn1 1 all 3PRP -4.013965626409872 -3.670952798661405 -0.3430128277484674 0.2756156264098721
AB15_1807627_1812161_992515 m_7bbb 214620 13156534 - -17.1307 -573.655 -0.815748 -3.73823 -6.2092 CCc1nnc(SCc2c(CC)ccc3ccccc23)[nH]1 1 all 3PRP -3.3138568811237805 -2.885931598370999 -0.4279252827527813 -0.4243731188762196
AB101_524740_527969 m_2230bbc 9631778 681042 - -17.5333 -581.681 -0.796967 -3.73811 -6.25733 Cc1cc(CN(C)Cc2cn(-c3cccc(Br)c3)nn2)on1 1 w2 3PRP -3.486471314563297 -2.8044422229417 -0.682029091621597 -0.2516386854367027
AB170_986185_992036 m_271570bba 21604510 21751712 - -16.292 -580.901 -0.857473 -3.73764 -6.10552 Cc1ccc(-c2cccc(-n3cncn3)c2)cc1Cl 1 w2 3PRP -3.3584169281311533 -3.1078949467445 -0.2505219813866532 -0.3792230718688465
AB146_802809_806961 m_270004bba 11569220 8127784 - -16.7133 -584.154 -0.835664 -3.7372 -6.15723 Cn1cc(CCNCc2cncc3ccccc23)nn1 1 w2 3PRP -3.2038381981616983 -2.9715107352994705 -0.2323274628622278 -0.5333618018383017
AB146_798492_807390 m_270004bba 7566008 8961402 - -17.5265 -587.353 -0.796657 -3.73665 -6.2549 c1ccc(CSCCNc2cccc(-n3cnnn3)c2)cc1 1 w2 3PRP -3.2434224979179014 -2.7656396925649784 -0.4777828053529229 -0.4932275020820986
AB72_239743_241397 m_207bca 12889162 10966388 - -17.1198 -583.992 -0.815228 -3.73584 -6.20524 Cc1cc(CNc2cccc(-c3ncn(C)n3)c2)nn1C 1 w2 3PRP -3.725415822108862 -3.127498802862243 -0.5979170192466188 -0.0104241778911382
AB163_836025_839383_1451722 m_270004bea 8289140 11687072 - -17.5216 -584.536 -0.796438 -3.73563 -6.25317 CC(NCc1cc2cnccc2o1)c1cc2ccccc2o1 1 all 3PRP -3.253016530153904 -2.846442764063755 -0.4065737660901489 -0.482613469846096
AB160_815823_821690_475107 m_270004bba 11569220 14726076 - -17.5209 -583.016 -0.796403 -3.73546 -6.25289 Cn1cc(CCNCc2cn(C)nc2-c2ccnn2C)nn1 1 all 3PRP -3.200355953214068 -2.838767538274953 -0.3615884149391153 -0.5351040467859316
AB39_274209_280810_80993 m_22bbb 13422054 3391590 - -17.5199 -579.935 -0.796361 -3.73526 -6.25257 Cn1nnc2cc(C(=O)Nc3cccc(NC=O)c3)ccc21 1 all 3PRP -3.648717059709917 -3.074141129131547 -0.5745759305783702 -0.0865429402900828
AB10_1742007_1750629 m_8bba 8925550 13425024 - -16.704 -572.38 -0.835202 -3.73514 -6.15382 Cn1cc(NC(=S)NCc2nnnn2CC2CC2)cn1 1 w2 3PRP -3.3930095490581804 -3.053574430073713 -0.3394351189844675 -0.3421304509418195
AB3_1481489_1483559 m_4dca 13037896 8858892 - -15.8407 -576.044 -0.88004 -3.73369 -6.04436 N#Cc1ccc(NN=Cc2cncc(Br)c2)nc1 1 w2 3PRP -4.193143212436227 -3.5765460992415576 -0.6165971131946693 0.4594532124362267
AB170_985764_989897 m_271570bba 14468016 21746022 - -18.6682 -563.734 -0.746729 -3.73364 -6.38444 O=C(c1ccccc1)c1cccc(-c2cccc(-n3cnnn3)c2)n1 1 w2 3PRP -3.4548 -2.7786 -0.6762000000000001 -0.2788399999999997
AB146_798953_807520 m_270004bba 8156178 9451988 - -18.2897 -584.716 -0.76207 -3.73337 -6.34068 Cc1nc(-c2cccc(NCc3cc4ccccc4[nH]3)c2)oc1C 1 w2 3PRP -3.4519434200171943 -2.8903978964841506 -0.5615455235330438 -0.2814265799828055
AB1_1471419_1474630 m_4bba 7022814 10966380 - -16.2706 -583.695 -0.856347 -3.73273 -6.09751 Cc1cc(C=NNc2ccc(C(N)=O)nn2)nn1C 1 w2 3PRP -3.5814090214533394 -2.9977753944866303 -0.5836336269667091 -0.1513209785466607
AB170_985913_986425 m_271570bba 16913804 11652526 - -16.6913 -580.115 -0.834566 -3.73229 -6.14913 Cn1nc(C2CC2)cc1-c1ccc(-n2cccn2)cc1 1 w2 3PRP -3.305355684340189 -2.943559885580723 -0.361795798759466 -0.4269343156598109
AB48_1458141_1461042 m_34bea 5360842 10641818 - -15.3876 -580.715 -0.905154 -3.73205 -5.98442 COC(=O)Cn1cc(Cn2cc(I)cn2)nn1 1 w2 3PRP -3.293391252368365 -2.792070115418265 -0.5013211369501 -0.438658747631635
AB42_333122_344296_142130 m_22bbe 4351092 12216476 - -19.7475 -584.823 -0.705269 -3.73194 -6.5032 O=C(Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1)c1cn(C2CC2)nn1 1 all 3PRP -3.78569216166042 -3.576110861376803 -0.2095813002836171 0.0537521616604204
AB83_1584817_1606315 m_527bbb 284008 14945288 - -18.6589 -590.854 -0.746357 -3.73178 -6.38126 O=C(Nc1ccc(-n2cnnn2)cc1)c1cncc2c(Cl)cccc12 1 w2 3PRP -3.8928 -3.273 -0.6197999999999997 0.1610199999999997
AB22_7259_21627_1680054 m_11bbb 3217024 20049442 - -16.2651 -583.155 -0.856058 -3.73147 -6.09545 COc1ccc(CC(=O)Nc2cnc(C)nc2)cn1 1 all 3PRP -3.3054218936070536 -2.746106334430624 -0.5593155591764298 -0.4260481063929462
AB42_772514_780045 m_27bbd 5581104 205314 - -15.8219 -576.923 -0.878993 -3.72925 -6.03718 CC(C)(CO)CCCNc1ccc2nncn2n1 1 w2 3PRP -3.5845599760950053 -3.058472530892214 -0.5260874452027915 -0.1446900239049946
AB42_778787_780262 m_27bbd 17847414 3081206 - -17.0885 -581.862 -0.813738 -3.72902 -6.1939 Brc1cn(CCNc2ccc3nnc(C4CC4)n3n2)nn1 1 w2 3PRP -3.2311523007243395 -2.7100479788407896 -0.5211043218835498 -0.4978676992756603
AB170_985450_987985 m_271570bba 10145476 14571838 - -15.8209 -585.22 -0.878936 -3.72901 -6.03679 Cn1ncc2ccc(-c3ncn(CCO)n3)cc21 1 w2 3PRP -3.6135513541236537 -3.0344309003318712 -0.5791204537917825 -0.1154586458763464
AB71_235423_237336 m_207bba 16656506 8126054 - -17.4838 -579.566 -0.79472 -3.72757 -6.23968 Cc1ccc(CNCc2ccc(-n3ccnn3)cc2)cc1Br 1 w2 3PRP -3.256854143048305 -2.837061932544108 -0.4197922105041969 -0.4707158569516951
AB72_238962_241133 m_207bca 2990118 8283332 - -14.9097 -581.284 -0.931859 -3.72743 -5.91693 Cn1cc(NCc2ccc(Cl)c(Br)c2)cn1 1 w2 3PRP -3.36825 -3.03875 -0.3295000000000003 -0.3591799999999998
AB25_261524_268738 m_22bbb 14425902 6200970 - -17.4818 -588.686 -0.794627 -3.72713 -6.23895 CCn1cc(NC(=O)c2cn(Cc3ccccn3)nn2)nn1 1 w2 3PRP -3.501395364708189 -2.865417627819404 -0.6359777368887851 -0.2257346352918108
AB170_985287_987985 m_271570bba 9176162 14571838 - -15.367 -581.698 -0.903941 -3.72704 -5.9764 OCCn1cnc(-c2ccc3c(c2)CCO3)n1 1 w2 3PRP -3.400834534259461 -2.774607550415649 -0.6262269838438117 -0.3262054657405393
AB1_1471686_1473022 m_4bba 17547962 4781396 - -14.4342 -579.104 -0.962283 -3.72691 -5.8528 CCn1cc(C=Nn2cnnc2C)cn1 1 w2 3PRP -4.113882910341518 -3.514861486128104 -0.5990214242134142 0.3869729103415178
AB71_233908_237661 m_207bba 11687708 10966388 - -14.9075 -576.341 -0.931716 -3.72686 -5.91603 Cc1cc(CNCc2cn(C)nn2)nn1C 1 w2 3PRP -3.50125 -3.18 -0.32125 -0.2256099999999996
AB170_985456_987274 m_271570bba 10145510 12621870 - -15.3651 -568.496 -0.90383 -3.72658 -5.97566 CCn1ncnc1-c1ccc2nn(C)cc2c1 1 w2 3PRP -3.319585099872289 -2.8628905179288746 -0.4566945819434145 -0.4069949001277106
AB85_243867_251142_456972 m_207bba 109480 13972404 - -14.9052 -578.633 -0.931576 -3.7263 -5.91514 Cc1cc(CNCCCN(C)C)cc(C)n1 1 all 3PRP -3.291 -2.87075 -0.4202499999999998 -0.4353000000000002
AB160_812323_819734_1643413 m_270004bba 8288638 7548838 - -16.2417 -589.306 -0.854826 -3.7261 -6.08667 Cn1nc(CNCc2ccccc2)c2ccccc21 1 all 3PRP -3.586914999066233 -2.975063236833445 -0.6118517622327881 -0.1391850009337671
AB42_774305_781712 m_27bbd 9476982 15414346 - -16.6612 -577.1 -0.833059 -3.72555 -6.13803 Brc1cnn(CCCCNc2ccc3nccn3n2)c1 1 w2 3PRP -3.2897032084976905 -2.850539457716732 -0.4391637507809585 -0.4358467915023096
AB27_300351_317705 m_22bbd 9396640 20008892 - -15.3598 -580.573 -0.903515 -3.72529 -5.97358 C=Cn1nncc1C(=O)NCc1cccnn1 1 w2 3PRP -3.6957578543036416 -3.109791784215861 -0.5859660700877805 -0.0295321456963586
AB80_1554715_1562167 m_512bba 9865810 9477138 - -20.0597 -584.962 -0.691712 -3.72499 -6.52916 O=C(NCCc1nnnn1-c1ccccc1)NCc1ncnn1-c1ccccc1 1 w2 3PRP -3.625887173245115 -3.2466972926875752 -0.3791898805575395 -0.0991028267548852
AB146_798492_806277 m_270004bba 7566008 7547524 - -16.6584 -585.337 -0.83292 -3.72493 -6.13701 Fc1cccc(CNc2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.3648350925416834 -2.7364999908642424 -0.628335101677441 -0.3600949074583166
AB42_775990_781712 m_27bbd 12889758 15414346 - -16.2336 -580.708 -0.854402 -3.72425 -6.08366 CCCn1cc(CNc2ccc3nccn3n2)nn1 1 w2 3PRP -3.4960663684534907 -3.2170968360668875 -0.2789695323866032 -0.2281836315465093
AB22_10992_21393_751450 m_11bbb 16700634 19628564 - -17.0659 -582.442 -0.812664 -3.72409 -6.18572 Cc1cc(NC(=O)c2ccc3cc(Br)ccc3n2)cnn1 1 all 3PRP -3.8524186342262094 -3.475119902008179 -0.3772987322180303 0.1283286342262095
AB170_985875_988519 m_271570bba 16485698 15729782 - -15.3517 -583.95 -0.903038 -3.72332 -5.97043 CCn1cnc(-c2ccc3cccnc3c2)n1 1 w2 3PRP -3.6838736086768615 -3.1951643242286503 -0.4887092844482112 -0.0394463913231386
AB170_985366_989568 m_271570bba 9176412 20983628 - -16.6462 -574.609 -0.832308 -3.72219 -6.1325 Cc1ccc(C(N)=O)cc1-c1ccc2nnn(C)c2c1 1 w2 3PRP -3.29261009686844 -2.7134684906959947 -0.5791416061724455 -0.4295799031315597
AB42_776559_780711 m_27bbd 13582266 9192044 - -15.7866 -581.044 -0.877032 -3.72093 -6.02371 Cc1ccc(NCc2c(Br)nnn2C)nc1C#N 1 w2 3PRP -3.861038727538945 -3.2647120087382904 -0.5963267188006545 0.1401087275389447
AB170_985763_988645 m_271570bba 14467998 16463928 - -15.7825 -578.588 -0.876804 -3.71996 -6.02214 Cc1c(-c2ccc(-n3cccn3)cc2)cnn1C 1 w2 3PRP -3.453038114794308 -3.037023625196222 -0.4160144895980862 -0.2669218852056918
AB72_239022_241195 m_207bca 7021610 9196626 - -16.2111 -584.812 -0.853214 -3.71908 -6.0752 Cn1cc(-c2csc(CNc3ccn(C)n3)n2)cn1 1 w2 3PRP -3.5408024365582498 -2.923215280978698 -0.6175871555795518 -0.1782775634417501
AB170_985415_991944 m_271570bba 10145128 21751452 - -15.7779 -580.911 -0.876551 -3.71889 -6.0204 c1cc2cc(-c3ccc4nonc4c3)ccc2o1 1 w2 3PRP -4.257489929524203 -3.591866746167266 -0.6656231833569368 0.538599929524203
AB1_1471686_1475146 m_4bba 17547962 13166612 - -16.2101 -583.405 -0.853165 -3.71886 -6.07485 Cc1nncn1N=Cc1csc(-c2ccn(C)n2)n1 1 w2 3PRP -3.8181660588077593 -3.2577034209619766 -0.5604626378457827 0.0993060588077594
AB146_800360_807376 m_270004bba 8294478 8858906 - -16.6303 -581.906 -0.831517 -3.71866 -6.12667 Brc1cncc(CNCc2ccc3ccccc3c2)c1 1 w2 3PRP -3.3963636510244304 -2.830862059514734 -0.5655015915096966 -0.3222963489755694
AB1_1471686_1473589 m_4bba 17547962 7831682 - -15.3285 -580.854 -0.901674 -3.7177 -5.96141 Cc1nncn1N=Cc1cnc2ccccn12 1 w2 3PRP -3.5783706117860565 -3.03315052670438 -0.5452200850816764 -0.1393293882139432
AB22_11391_15622_156497 m_11bbb 18795770 5136170 - -17.4351 -585.852 -0.792506 -3.71718 -6.2223 Cc1cc(NC(=O)c2cc(-n3cccn3)ccn2)ncc1Cl 1 all 3PRP -3.419526289627636 -2.953256322957916 -0.4662699666697198 -0.297653710372364
AB22_7723_15268_156497 m_11bbb 5819102 3487084 - -16.2011 -581.429 -0.85269 -3.71679 -6.07147 Cc1cc(NC(=O)CCCc2ccccn2)ncn1 1 all 3PRP -3.9145206670333934 -3.3221692421796045 -0.5923514248537898 0.1977306670333942
AB1_1471692_1473342 m_4bba 17665396 6822102 - -16.6198 -582.569 -0.830988 -3.71629 -6.12277 CCc1nncn1N=Cc1cnc(-c2ccncc2)s1 1 w2 3PRP -3.3775806800134323 -2.713244883898245 -0.6643357961151874 -0.3387093199865676
AB39_275363_284629_1032781 m_22bbb 17828642 10268506 - -16.6193 -584.006 -0.830964 -3.71618 -6.12259 Cn1cc(C(=O)Nc2cnn(-c3cccnc3)n2)nn1 1 all 3PRP -3.635622924616908 -3.148830925915204 -0.4867919987017042 -0.0805570753830919
AB1_1471261_1474398 m_4bba 789352 10543444 - -17.8188 -580.205 -0.774731 -3.71548 -6.2657 CC(=NNc1ccc(-n2cccn2)nn1)c1ccc(C)nc1C 1 w2 3PRP -3.374180248271584 -3.099149736130302 -0.2750305121412819 -0.3412997517284157
AB22_10992_15970_1143449 m_11bbb 16700634 6484410 - -17.8183 -585.862 -0.774709 -3.71538 -6.26552 Cc1cc(NC(=O)c2cc(Oc3ccccc3)ccn2)cnn1 1 all 3PRP -3.938837281538143 -3.3821037960057527 -0.5567334855323902 0.2234572815381428
AB72_240227_241052 m_207bca 20650672 7594476 - -18.2009 -576.786 -0.758373 -3.71525 -6.30992 Cn1nnc(-c2ccc(NCc3cncc4ccccc34)cc2)n1 1 w2 3PRP -4.012468322824078 -3.4680692274905165 -0.5443990953335613 0.2972183228240777
AB22_11277_18348_149655 m_11bbb 18052532 12108464 - -17.4255 -584.682 -0.792067 -3.71513 -6.21886 Cc1cnnc(NC(=O)c2cc(Br)ccc2-n2cnnn2)c1 1 all 3PRP -3.4120642645551897 -2.930657047024221 -0.4814072175309687 -0.3030657354448101
AB83_1588788_1602348 m_527bbb 6951138 7968772 - -16.1927 -579.612 -0.852246 -3.71485 -6.0683 CCCn1cc(C(=O)NNc2cc(C)ccn2)nn1 1 w2 3PRP -3.4740424580019167 -2.824795931148227 -0.6492465268536898 -0.2408075419980835
AB14_36774_43914 m_11bcb 17519328 15245238 - -18.9411 -571.298 -0.728505 -3.71466 -6.39364 Cc1ccc2ncc(C(=O)Nc3nnnn3Cc3ccccc3)cc2c1 1 w2 3PRP -3.335150994159958 -2.9029110323154 -0.4322399618445578 -0.3795090058400419
AB42_771492_780298 m_27bbd 2306744 4113038 - -14.8574 -581.824 -0.928586 -3.71435 -5.89616 Brc1cccc(CNc2cncc(Br)c2)c1 1 w2 3PRP -3.748 -3.22125 -0.5267500000000003 0.0336500000000001
AB15_1807751_1811796_868423 m_7bbb 8988502 10966534 - -14.8552 -576.507 -0.928452 -3.71381 -5.8953 Cc1cc(CSc2nnc(O)[nH]2)cc(Cl)n1 1 all 3PRP -4.09225 -3.4485 -0.6437499999999998 0.3784399999999999
AB72_239924_240913 m_207bca 14425816 5055446 - -14.8534 -572.519 -0.928335 -3.71334 -5.89456 Cc1csc(CNc2cn(C(C)C)nn2)n1 1 w2 3PRP -3.50925 -2.917 -0.5922500000000004 -0.2040899999999998
AB1_1471686_1475437 m_4bba 17547962 14041130 - -15.7535 -568.528 -0.875193 -3.71313 -6.01108 Cc1nncn1N=Cc1cccc2ccncc12 1 w2 3PRP -3.2887536392986325 -2.986347639211186 -0.3024060000874464 -0.4243763607013675
AB13_20280_28263 m_11bbc 10228164 9749140 - -15.7528 -584.554 -0.875154 -3.71296 -6.01081 Cn1nncc1C(=O)NCCCn1cc(Br)cn1 1 w2 3PRP -3.3410795411064376 -2.8491689236609954 -0.4919106174454422 -0.3718804588935622
AB71_235628_237668 m_207bba 17547968 11245486 - -14.3801 -575.839 -0.958673 -3.71293 -5.83084 Cc1cc(CNn2cnnc2C)n(C)n1 1 w2 3PRP -3.2006334373058096 -2.881241410688571 -0.3193920266172387 -0.5122965626941904
AB25_259757_274928 m_22bbb 8803190 14245618 - -15.7523 -584.763 -0.875126 -3.71284 -6.01061 Cc1cc(CCC(=O)Nc2nncn2C)nn1C 1 w2 3PRP -3.614965567686027 -2.9476924685063213 -0.6672730991797056 -0.097874432313973
AB22_11277_21760_716892 m_11bbb 18052532 21397070 - -15.7521 -585.905 -0.875118 -3.71281 -6.01056 CCc1cccc(C(=O)Nc2cc(C)cnn2)c1 1 all 3PRP -3.939998984771444 -3.414382944089443 -0.5256160406820012 0.2271889847714439
AB231_1298342_1301557_1410363 m_274090bba 12938006 19612866 - -17.0127 -584.216 -0.81013 -3.71248 -6.16643 CC(=O)c1ccc(C2=CN(Cc3cccnc3)N=N2)cn1 1 all 3PRP -4.038776712487747 -3.558042700297856 -0.4807340121898913 0.3262967124877476
AB146_801237_808137 m_270004bba 8299416 12635166 - -15.3055 -580.875 -0.900325 -3.71214 -5.95249 CCCn1cc(CNc2cncc(C)c2)nn1 1 w2 3PRP -3.49154285802305 -2.959419696693335 -0.5321231613297148 -0.2205971419769503
AB1_1471343_1474655 m_4bba 3706808 11245470 - -15.2973 -586.721 -0.899839 -3.71013 -5.94928 Cc1ccc(NN=Cc2cc(C)nn2C)nn1 1 w2 3PRP -3.76997375556476 -3.330256667373888 -0.4397170881908718 0.0598437555647599
AB170_985762_986434 m_271570bba 14467990 11652548 - -17.4021 -582.018 -0.791003 -3.71013 -6.2105 CS(=O)(=O)Nc1cccc(-c2cccc(-n3cccn3)c2)c1 1 w2 3PRP -3.3649469062405992 -2.7709697104738686 -0.5939771957667306 -0.3451830937594007
AB1_1471686_1473305 m_4bba 17547962 6672004 - -17.7918 -578.916 -0.773558 -3.70985 -6.25621 COc1ccc(C(C)=Nn2cnnc2C)cc1Cn1cccn1 1 w2 3PRP -3.253867431360652 -2.766777760123325 -0.4870896712373271 -0.4559825686393477
AB22_5741_17478_1719614 m_11bbb 94753 9982676 - -16.1698 -584.456 -0.85104 -3.7096 -6.05972 Cc1ccnc(NC(=O)c2cc3ncccn3n2)c1 1 all 3PRP -3.522678593582476 -3.109500856881594 -0.4131777367008822 -0.1869214064175239
AB1_1471488_1473626 m_4bba 9316216 7832904 - -16.9989 -579.84 -0.809471 -3.70946 -6.16142 Cc1c(C=NNc2ccc(-n3ccnc3)nn2)cnn1C 1 w2 3PRP -3.5519325993712485 -3.1390643510447505 -0.412868248326498 -0.1575274006287514
AB170_985463_988578 m_271570bba 10420272 16463412 - -14.8331 -576.625 -0.92707 -3.70828 -5.88653 Cn1ccc(-c2ccc3nccnc3c2)n1 1 w2 3PRP -3.505 -3.20775 -0.29725 -0.2032799999999999
AB170_985764_990544 m_271570bba 14468016 21747710 - -16.9923 -578.749 -0.809155 -3.70802 -6.15902 Clc1cccc2c(-c3cccc(-n4cnnn4)c3)csc12 1 w2 3PRP -3.944724801796035 -3.2857067732833376 -0.6590180285126972 0.2367048017960349
AB30_359026_378560 m_22bbg 2497312 8628878 - -18.5389 -586.182 -0.741556 -3.70778 -6.34021 COc1ccc(C(=O)NCCCn2cc(C)cn2)cc1-n1cnnn1 1 w2 3PRP -3.2862 -2.771 -0.5152000000000001 -0.42158
AB160_815990_820852_960258 m_270004bba 11983782 11245488 - -15.2857 -579.784 -0.899159 -3.70733 -5.94478 CCn1cc(CNCc2cc(C)nn2C)nn1 1 all 3PRP -3.3797339348813003 -2.785764189167321 -0.5939697457139794 -0.3275960651186995
AB30_363890_373482 m_22bbg 11687702 246112 - -16.9879 -574.863 -0.808948 -3.70706 -6.15744 Cc1nn(C)c2ncc(C(=O)NCc3cn(C)nn3)cc12 1 w2 3PRP -3.455043856106468 -2.944195775064009 -0.5108480810424587 -0.252016143893532
AB170_985432_986234 m_271570bba 10145256 11651876 - -14.8249 -575.601 -0.926559 -3.70624 -5.88328 Cn1cnc(-c2ccc3cnccc3c2)n1 1 w2 3PRP -3.85125 -3.16825 -0.6829999999999998 0.1450099999999996
AB163_916486_917753 m_270302bba 12311628 10211358 - -19.6078 -570.458 -0.700279 -3.70553 -6.45718 COC(=O)c1ccc(NCc2cn(-c3ccccc3C)nn2)c2ccccc12 1 w2 3PRP -3.3897743761832544 -2.993856590706089 -0.3959177854771654 -0.3157556238167456
AB170_985366_987267 m_271570bba 9176412 12544990 - -15.7208 -573.438 -0.873378 -3.70543 -5.99861 CC(C)n1ccc(-c2ccc3nnn(C)c3c2)n1 1 w2 3PRP -3.244677316604671 -2.8701464248361965 -0.3745308917684746 -0.4607526833953286
AB170_985762_988328 m_271570bba 14467990 15548694 - -15.7171 -581.078 -0.873175 -3.70457 -5.99721 Clc1ccc(-c2cccc(-n3cccn3)c2)cc1 1 w2 3PRP -3.939291877990257 -3.31939493315005 -0.6198969448402067 0.2347218779902569
AB170_985769_987656 m_271570bba 14571828 13593876 - -16.1477 -583.259 -0.849877 -3.70453 -6.05144 Cc1cnn(-c2cccc(-c3c(C)cnn3C)c2)c1 1 w2 3PRP -3.201496566163689 -2.9824045403173027 -0.2190920258463862 -0.5030334338363112
AB1_1471261_1472683 m_4bba 789352 1028822 - -17.3746 -578.383 -0.789753 -3.70427 -6.20069 CC(=NNc1ccc(-n2cccn2)nn1)c1cn(C)nc1C 1 w2 3PRP -3.3161239421951647 -2.941103882125646 -0.3750200600695188 -0.3881460578048354
AB170_985611_986379 m_271570bba 13136362 11652422 - -17.7637 -507.898 -0.772333 -3.70398 -6.24631 Cc1nnnn1-c1ccc(-c2cnn(-c3ccncc3)c2)cc1 1 w2 5V5H -4.014945042668975 -3.3243453033119432 -0.6905997393570318 0.3109650426689749
AB10_1744452_1750612 m_8bba 12108258 9280760 - -16.9711 -579.497 -0.808146 -3.70339 -6.15133 Cn1cc(-c2cccc(NC(=S)Nc3ccsc3)c2)nn1 1 w2 3PRP -3.475119902008179 -2.8619276304450403 -0.6131922715631388 -0.228270097991821
AB170_986185_987656 m_271570bba 21604510 13593876 - -15.711 -578.766 -0.872836 -3.70313 -5.99488 Cc1cnn(C)c1-c1cccc(-n2cncn2)c1 1 w2 3PRP -3.38350594797763 -2.8423335581095257 -0.5411723898681045 -0.3196240520223696
AB71_232023_237302 m_207bba 3377668 7832916 - -17.3669 -568.008 -0.789404 -3.70263 -6.19795 Cc1c(CNCc2cn(-c3ccccc3Cl)nn2)cnn1C 1 w2 3PRP -3.3150579386133865 -2.866057229968471 -0.4490007086449155 -0.3875720613866136
AB170_985824_986347 m_271570bba 15493854 11652340 - -16.5584 -588.599 -0.827922 -3.70258 -6.10018 c1ccn2cc(-c3ccc(-n4cnnn4)cc3)nc2c1 1 w2 3PRP -4.13672575837461 -3.802880809333893 -0.3338449490407176 0.4341457583746102
AB170_985450_986234 m_271570bba 10145476 11651876 - -14.809 -582.903 -0.92556 -3.70224 -5.87694 Cn1cnc(-c2ccc3cnn(C)c3c2)n1 1 w2 3PRP -3.29875 -3.08825 -0.2105000000000001 -0.4034900000000001
AB7_1720883_1722899 m_7bmb 10016242 1181618 - -15.2624 -570.962 -0.897787 -3.70167 -5.93571 CN(C)C(=O)c1cccc(Cn2ccnn2)c1 1 w2 3PRP -3.2443990561110265 -2.764906125414196 -0.4794929306968307 -0.4572709438889735
AB42_776160_781127 m_27bbd 13101770 12202434 - -17.7459 -583.237 -0.771561 -3.70027 -6.24006 COc1ccc(CNc2nnnn2Cc2ccccc2)cc1Cl 1 w2 3PRP -3.239896965618828 -2.7498880925847025 -0.4900088730341254 -0.4603730343811723
AB98_1708158_1720618_565979 m_527bbc 154420 16471880 - -14.799 -575.852 -0.924938 -3.69975 -5.87299 O=C(NC1CC1)c1ccc2ncccc2n1 1 all 3PRP -3.36375 -2.7795 -0.5842499999999999 -0.3359999999999998
AB170_985432_991509 m_271570bba 10145256 21750200 - -17.349 -573.815 -0.788592 -3.69883 -6.19157 c1ccc(-c2cccc(-c3ccc4cnccc4c3)n2)nc1 1 w2 3PRP -3.526979450670863 -3.0138053264029088 -0.5131741242679544 -0.1718505493291369
AB170_985306_986466 m_271570bba 9176206 11652640 - -16.9491 -548.88 -0.807098 -3.69859 -6.14336 c1ccc(-c2ccnc(-c3ccc4c(c3)CCC4)c2)cc1 1 w2 3PRP -3.4993420878243744 -3.1724516882508573 -0.326890399573517 -0.1992479121756254
AB92_112123_120790 m_1458bbb 9435572 11681550 - -16.1213 -585.35 -0.848491 -3.69848 -6.04156 Cc1cc(C(=O)OCC(=O)c2cn(C)nn2)ncn1 1 w2 3PRP -3.875061160807658 -3.2182439147362403 -0.6568172460714177 0.1765811608076579
AB71_231859_238286 m_207bba 3192240 15095486 - -15.2459 -579.611 -0.896817 -3.69767 -5.92929 Brc1cccc(CNCc2ccnc(Br)c2)c1 1 w2 3PRP -3.4449760180160736 -2.77387994354054 -0.6710960744755337 -0.2526939819839264
AB1_1471686_1475315 m_4bba 17547962 13616166 - -14.7892 -579.241 -0.924327 -3.69731 -5.86911 Cc1nncn1N=Cc1ccc(Cl)cc1O 1 w2 3PRP -3.2885 -2.87775 -0.4107500000000001 -0.4088099999999999
AB170_985480_987408 m_271570bba 11829848 13192798 - -16.943 -580.695 -0.80681 -3.69727 -6.14116 c1ccc2cc(-c3cnc(-n4ccnc4)nc3)ccc2c1 1 w2 3PRP -3.820340604361519 -3.4941048584587104 -0.3262357459028084 0.1230706043615188
AB22_7694_18652_85949 m_11bbb 5631510 12547298 - -18.1108 -586.028 -0.754616 -3.69685 -6.27866 Cc1noc2ncc(NC(=O)c3ccnc(-n4cccc4)c3)cc12 1 all 3PRP -4.069623083489019 -3.684236697291132 -0.3853863861978874 0.3727730834890193
AB5_1708348_1710080 m_7bbb 953692 122948 - -18.4781 -580.813 -0.739125 -3.69563 -6.31943 c1ccc(-c2ccc(SCc3nnnn3-c3ccccc3)cc2)cc1 1 w2 3PRP -3.2932 -2.8398 -0.4534000000000002 -0.4024299999999998
AB83_1591825_1606563 m_527bbb 11687712 15261042 - -16.5246 -583.572 -0.826229 -3.69501 -6.0877 Cn1cc(CNC(=O)c2cccc3c2ncn3C)nn1 1 w2 3PRP -3.666257055908656 -3.2031673777684486 -0.4630896781402072 -0.0287529440913441
AB71_233150_237792 m_207bba 8849986 12218246 - -16.9316 -578.166 -0.806265 -3.69477 -6.13702 Cn1cnc(-c2ccc(NCc3cncc(Cl)c3)cc2)n1 1 w2 3PRP -3.4140188927421007 -3.0646520504742774 -0.3493668422678233 -0.2807511072578994
AB170_985463_986284 m_271570bba 10420272 11652150 - -14.3073 -581.113 -0.95382 -3.69413 -5.80132 c1cnc2cc(-c3ccsc3)ccc2n1 1 w2 3PRP -3.4151967146857003 -3.1820431172440133 -0.2331535974416869 -0.2789332853142996
AB30_363983_371060 m_22bbg 11945920 58946 - -16.5202 -577.759 -0.826012 -3.69404 -6.08611 O=C(NCCn1ccnn1)c1ccc2ccccc2c1 1 w2 3PRP -3.561609074561665 -2.968156633333221 -0.5934524412284441 -0.1324309254383351
AB71_236074_238287 m_207bba 20030164 15095558 - -17.3258 -580.877 -0.787534 -3.69386 -6.18327 Cc1nc(Cl)ccc1CNCc1cccc(-n2ccnn2)c1 1 w2 3PRP -3.3982062179920747 -2.7125527141924315 -0.6856535037996432 -0.2956537820079252
AB146_798492_806270 m_270004bba 7566008 7547506 - -16.519 -584.536 -0.825949 -3.69376 -6.08565 Clc1cccc(CNc2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.390773481080681 -3.0347914590627143 -0.3559820220179666 -0.3029865189193192
AB170_985366_987985 m_271570bba 9176412 14571838 - -15.6683 -580.845 -0.870461 -3.69305 -5.97857 Cn1nnc2ccc(-c3ncn(CCO)n3)cc21 1 w2 3PRP -4.104047758006722 -3.509606657289232 -0.5944411007174901 0.4109977580067219
AB170_985592_986437 m_271570bba 12621872 11652554 - -16.0976 -579.437 -0.847242 -3.69304 -6.03268 CC(=O)Nc1cccc(-c2ccc(C(C)O)cc2)c1 1 w2 3PRP -3.420359176276205 -2.8321372346320848 -0.5882219416441203 -0.2726808237237947
AB3_1481448_1485810 m_4dca 10542326 20770300 - -14.7707 -581.021 -0.923166 -3.69266 -5.86174 OCCNN=Cc1cnc2[nH]cc(Br)c2c1 1 w2 3PRP -3.3355 -2.909 -0.4265000000000003 -0.3571599999999999
AB30_363011_374161 m_22bbg 10228240 569440 - -17.3196 -581.114 -0.787257 -3.69256 -6.18109 Cc1nc2c(cc1C(=O)NCc1cnnn1C)c(C)nn2C 1 w2 3PRP -3.494359741068455 -2.931723050605999 -0.562636690462456 -0.198200258931545
AB25_262120_274289 m_22bbb 16700636 13573974 - -17.7073 -586.88 -0.769882 -3.69222 -6.22648 COc1cccc(-n2ccc(C(=O)Nc3cnnc(C)c3)n2)c1 1 w2 3PRP -3.617933598304304 -3.016786542577758 -0.6011470557265461 -0.0742864016956956
AB170_985456_987408 m_271570bba 10145510 13192798 - -16.9173 -577.181 -0.805585 -3.69166 -6.13184 Cn1cc2cc(-c3cnc(-n4ccnc4)nc3)ccc2n1 1 w2 3PRP -3.6623508518306607 -3.298145193026789 -0.3642056588038715 -0.0293091481693394
AB12_2219_8038 m_11bbb 334974 53480 - -16.917 -581.653 -0.805574 -3.6916 -6.13175 O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(Cl)cc1 1 w2 3PRP -3.359246202292867 -2.868910602932592 -0.4903355993602751 -0.3323537977071331
AB101_524874_532253 m_2230bbc 10211998 20610044 - -16.9166 -576.582 -0.805554 -3.69151 -6.1316 CN(Cc1cccc(-n2cccn2)c1)Cc1nncn1C 1 w2 3PRP -3.4783931703617186 -2.8154472198247738 -0.6629459505369448 -0.2131168296382815
AB170_985849_989195 m_271570bba 16157400 18947584 - -16.9141 -572.216 -0.805435 -3.69097 -6.1307 COC(=O)Cc1cc(Cl)cc(-c2ccc3nccn3c2)c1 1 w2 3PRP -3.3858687849016578 -2.7056836210360693 -0.6801851638655885 -0.3051012150983423
AB1_1471692_1473525 m_4bba 17665396 7641128 - -16.913 -577.801 -0.805381 -3.69072 -6.13029 CCc1nncn1N=Cc1cccc(-c2ccccn2)c1 1 w2 3PRP -3.4901769364344624 -2.8800397153346275 -0.6101372210998348 -0.2005430635655374
AB101_524874_529212 m_2230bbc 10211998 7465736 - -17.3102 -581.409 -0.786828 -3.69055 -6.17772 CN(Cc1cc(=O)n2cc(Br)ccc2n1)Cc1nncn1C 1 w2 3PRP -3.442338766277686 -2.8180870687884587 -0.6242516974892274 -0.2482112337223139
AB170_985432_986442 m_271570bba 10145256 11652570 - -15.654 -575.905 -0.869668 -3.68969 -5.97313 COc1cncc(-c2ccc3cnccc3c2)c1 1 w2 3PRP -3.2220498996067017 -3.0801571388486013 -0.1418927607581004 -0.4676401003932984
AB42_779771_780934 m_27bbd 21537114 10805772 - -18.4464 -583.212 -0.737855 -3.68927 -6.30857 CC(Nc1ccc(NCCn2cc(CO)nn2)nn1)c1ccccc1 1 w2 3PRP -3.523 -2.8876 -0.6354000000000002 -0.1662699999999999
AB146_799643_806253 m_270004bba 8290188 7547460 - -16.9061 -580.071 -0.805054 -3.68922 -6.1278 Clc1ccc(CNCc2ccc(-n3cccn3)cc2)cc1 1 w2 3PRP -3.397870768864637 -2.782714536289375 -0.615156232575262 -0.2913492311353631
AB170_985287_991122 m_271570bba 9176162 21749172 - -16.0791 -572.819 -0.846268 -3.6888 -6.02574 Cc1cc(-c2ccc3c(c2)CCO3)cc2ccoc12 1 w2 3PRP -3.554796796324354 -3.086329867760667 -0.4684669285636871 -0.134003203675646
AB170_985450_986811 m_271570bba 10145476 11653510 - -16.9019 -580.622 -0.804855 -3.68831 -6.12628 Cn1ncc2ccc(-c3cccc(-n4ccnn4)c3)cc21 1 w2 3PRP -3.9087188499070953 -3.213913087395696 -0.6948057625113995 0.2204088499070953
AB1_1471686_1472433 m_4bba 17547962 131280 - -18.4404 -584.238 -0.737615 -3.68808 -6.30652 Cc1nncn1N=Cc1cn(-c2ccccc2)nc1-c1ccncc1 1 w2 3PRP -3.2374 -2.9 -0.3374000000000001 -0.4506799999999997
AB170_985586_988870 m_271570bba 12437852 16969446 - -16.4923 -581.895 -0.824616 -3.6878 -6.07583 OCc1cc(-c2cccc(-c3ccc(Cl)cc3)c2)no1 1 w2 3PRP -3.389208233496431 -2.932826759288724 -0.4563814742077072 -0.2985917665035691
AB146_798694_807090 m_270004bba 8145772 8300582 - -16.0719 -585.908 -0.845889 -3.68714 -6.02304 Cn1cnc2cc(CNc3cccc(Cl)c3)ccc21 1 w2 3PRP -3.3756231081714456 -3.048246855938154 -0.3273762522332917 -0.3115168918285542
AB1_1471686_1473685 m_4bba 17547962 7944994 - -16.8966 -577.228 -0.804599 -3.68714 -6.12434 Cc1nn(-c2ccc(Br)cc2)cc1C=Nn1cnnc1C 1 w2 3PRP -3.4794842598128986 -2.900115761236339 -0.5793684985765597 -0.2076557401871013
AB146_801673_809347 m_270004bba 8626298 17764270 - -18.7955 -575.844 -0.722905 -3.6861 -6.34449 Cc1nn(-c2ccccc2)cc1CNCc1ccc2ccccc2c1Br 1 w2 3PRP -3.276708385888779 -2.797008319340781 -0.479700066547998 -0.4093916141112212
AB25_259757_264424 m_22bbb 8803190 135544 - -15.1977 -585.944 -0.893982 -3.68598 -5.91055 Cn1cc(C=CC(=O)Nc2nncn2C)cn1 1 w2 3PRP -3.800048173069265 -3.2446415917360625 -0.5554065813332025 0.1140681730692652
AB39_274209_282775_1577606 m_22bbb 13422054 7915028 - -17.6753 -585.68 -0.76849 -3.68555 -6.21523 O=CNc1cccc(NC(=O)c2ccc(-n3ccnn3)cc2)c1 1 all 3PRP -3.5015825552604567 -3.346239316787936 -0.1553432384725206 -0.1839674447395434
AB25_262120_272060 m_22bbb 16700636 10855236 - -16.0631 -576.925 -0.845428 -3.68513 -6.01976 Cc1cc(NC(=O)c2cn(CC3CC3)nn2)cnn1 1 w2 3PRP -4.086582467436316 -3.4442184125987434 -0.6423640548375729 0.4014524674363162
AB146_802809_808540 m_270004bba 11569220 14042346 - -15.1919 -566.596 -0.89364 -3.68457 -5.90829 Cc1cccc(CNCCc2cn(C)nn2)n1 1 w2 3PRP -3.3028501417447824 -2.785521653542284 -0.5173284882024984 -0.3817198582552175
AB25_257704_274287 m_22bbb 678020 13573842 - -17.6681 -585.371 -0.768178 -3.68405 -6.2127 Cc1cc(CCC(=O)Nc2cccc(-n3nnnc3C)c2)on1 1 w2 3PRP -3.5418258371734725 -2.847889867191528 -0.6939359699819447 -0.1422241628265275
AB72_240034_240550 m_207bca 15608868 121433 - -16.0573 -578.657 -0.845123 -3.68381 -6.01759 Cc1nc(CNc2nncn2-c2ccccc2)cs1 1 w2 3PRP -3.442153670993908 -2.8892617523658544 -0.5528919186280534 -0.241656329006092
AB231_1298855_1301689_609734 m_274090bba 12939240 21002088 - -17.6661 -579.92 -0.768091 -3.68363 -6.21199 Clc1cnn(CCN2C=C(c3ccc4cccnc4c3)N=N2)c1 1 all 3PRP -3.4728075661205806 -2.984049779570797 -0.4887577865497836 -0.2108224338794193
AB22_10992_18179_1193841 m_11bbb 16700634 11761656 - -16.4737 -583.772 -0.823685 -3.68363 -6.06896 Cc1cc(NC(=O)CCc2c(Cl)cccc2Cl)cnn1 1 all 3PRP -3.562727108550414 -3.066767231140961 -0.4959598774094531 -0.1209028914495857
AB160_815348_820838_275045 m_270004bba 10155162 10966390 - -15.1876 -580.901 -0.893389 -3.68354 -5.90663 CCn1cc(CNCc2cc(C)n(C)n2)cn1 1 all 3PRP -3.310611281745945 -2.729738459783928 -0.580872821962017 -0.3729287182540548
AB13_20281_30364 m_11bbc 10228236 14245616 - -16.0499 -580.379 -0.844734 -3.68211 -6.01481 Cc1cc(CCC(=O)NCc2cnnn2C)nn1C 1 w2 3PRP -3.401776501832689 -2.901650201994865 -0.5001262998378242 -0.2803334981673111
AB170_985958_988578 m_271570bba 17825464 16463412 - -16.0483 -560.162 -0.844648 -3.68173 -6.0142 Cc1nc2ccc(-c3ccn(C)n3)cc2c(=O)n1C 1 w2 3PRP -3.3772290183085394 -2.942945034091566 -0.4342839842169734 -0.3045009816914605
AB170_986185_987591 m_271570bba 21604510 13455732 - -16.4646 -582.923 -0.82323 -3.6816 -6.06561 CC(=O)c1cc(-c2cccc(-n3cncn3)c2)ccn1 1 w2 3PRP -3.5341054384384174 -3.000132405411468 -0.5339730330269492 -0.1474945615615825
AB170_985668_986375 m_271570bba 13483764 11652410 - -17.6535 -560.178 -0.767543 -3.68101 -6.20757 c1ccc(-c2ccc(-c3cccc(-n4cnnn4)c3)cc2)cc1 1 w2 5V5H -3.653381048694008 -3.120626720778181 -0.5327543279158271 -0.0276289513059921
AB170_985764_986207 m_271570bba 14468016 10420372 - -16.0426 -579.408 -0.844347 -3.68042 -6.01206 COc1ccnc(-c2cccc(-n3cnnn3)c2)c1 1 w2 3PRP -3.782147788590081 -3.364611152945659 -0.4175366356444221 0.1017277885900811
AB170_985805_988604 m_271570bba 15064256 16463674 - -16.4591 -577.616 -0.822956 -3.68037 -6.06359 CCn1cc(-c2cnc(-c3ncccn3)nc2)c(C)n1 1 w2 3PRP -3.485359156528922 -2.86932242872773 -0.616036727801192 -0.1950108434710777
AB15_1807627_1812778_1112561 m_7bbb 214620 16613502 - -15.6125 -584.55 -0.867364 -3.67991 -5.9573 CCc1nnc(SCc2cc(Cl)c(C)c(Br)c2)[nH]1 1 all 3PRP -3.609308713436535 -2.999075561272544 -0.6102331521639912 -0.0706012865634648
AB83_1589886_1606002 m_527bbb 8803156 14428096 - -15.6093 -583.955 -0.867185 -3.67915 -5.95607 Cc1nc(CCC(=O)Nc2nncn2C)[nH]c1C 1 w2 3PRP -3.4108474101835102 -2.7928360834264674 -0.6180113267570428 -0.2683025898164897
AB170_985769_986960 m_271570bba 14571828 12089866 - -17.6419 -575.119 -0.767039 -3.67859 -6.20349 Cc1cnn(-c2cccc(-c3cnc4c(c3)nc(C)n4C)c2)c1 1 w2 3PRP -3.658593909045434 -3.081426010935451 -0.5771678981099826 -0.019996090954566
AB170_986185_987533 m_271570bba 21604510 13358644 - -15.6026 -582.685 -0.866814 -3.67758 -5.95352 Clc1cncc(-c2cccc(-n3cncn3)c2)c1 1 w2 3PRP -3.7215029893848 -3.1605316096434724 -0.5609713797413276 0.0439229893848001
AB1_1471686_1473342 m_4bba 17547962 6822102 - -16.0295 -585.262 -0.843658 -3.67742 -6.00715 Cc1nncn1N=Cc1cnc(-c2ccncc2)s1 1 w2 3PRP -3.8181660588077593 -3.290509870905467 -0.5276561879022923 0.1407460588077591
AB76_254642_254753 m_207dca 12109074 109713 - -16.0283 -583.668 -0.843592 -3.67713 -6.00669 c1ccc(CNc2ccn(-c3ccccc3)n2)cc1 1 w2 3PRP -3.5105195596873355 -3.066370698913928 -0.4441488607734074 -0.1666104403126644
AB5_1708348_1711195 m_7bbb 953692 2786660 - -18.382 -585.908 -0.73528 -3.6764 -6.28656 c1ccc(-c2ccc(SCc3cn(-c4ccccc4)nn3)cc2)cc1 1 w2 3PRP -3.5534 -2.8916 -0.6617999999999999 -0.1230000000000002
AB170_986102_990366 m_271570bba 19970850 21747280 - -16.4368 -584.609 -0.821839 -3.67538 -6.05536 CC(C)n1cnc(-c2cccc3c(C#N)cccc23)n1 1 w2 3PRP -3.341579985575686 -2.9759828712544696 -0.3655971143212162 -0.3338000144243143
AB22_9283_20591_1005440 m_11bbb 10903168 16722386 - -15.5925 -582.19 -0.866248 -3.67518 -5.94964 C#Cc1ccc(CC(=O)Nc2ccnnc2)cc1 1 all 3PRP -3.631229023653317 -3.2215784950859105 -0.4096505285674063 -0.0439509763466832
AB97_1684806_1702000_604639 m_527bbb 736860 8752054 - -16.0196 -581.135 -0.843138 -3.67515 -6.00345 Cn1nnc2ccc(C(=O)NCCCC(N)=O)cc21 1 all 3PRP -3.640139449324203 -3.027599439889803 -0.6125400094344 -0.0350105506757967