molregno kindOfValue ALRInhibitionScore ALREnhancingScore inhibitorEnhancer kindOfMolecule molName canonical_smiles Cluster No degree 740106 predicted 4.65058201953293 3.23768166419527 inhibitor molregno 740106 C[C@H](N)CN1CCc2ccc(Br)cc12.C[C@H](N)CN3CCc4ccc(Br)cc34.OC(=O)\C=C\C(=O)O 440 10 1355927 predicted 5.1765 3.08096645935725 inhibitor molregno 1355927 C[C@@H](CN(C)C)CN1c2ccccc2Sc3ccccc13.C[C@@H](CN(C)C)CN4c5ccccc5Sc6ccccc46.OC(C(O)C(=O)O)C(=O)O 5058 5 858472 predicted 5.1765 3.16123856077644 inhibitor molregno 858472 C[C@@H](CN(C)C)CN1c2ccccc2Sc3ccccc13.C[C@@H](CN(C)C)CN4c5ccccc5Sc6ccccc46.O[C@H]([C@H](O)C(=O)O)C(=O)O 5058 4 748210 predicted 4.49211558721723 3.21320753896333 inhibitor molregno 748210 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.CN5CCc6c(C5)c7ccccc7n6Cc8ccccc8.OS(=O)(=O)c9cccc%10c(cccc9%10)S(=O)(=O)O 4966 5 969518 predicted 4.68651144281697 3.73351979935993 inhibitor molregno 969518 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.CN(C)c4ccc(cc4)C(=C5C=CC(=[N+](C)C)C=C5)c6ccccc6.OC(=O)C(=O)O.OC(=O)C(=O)[O-].OC(=O)C(=O)[O-] 4660 31 1425761 predicted 4.45142660424552 2.23039372496768 inhibitor molregno 1425761 NCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 8768 5 1028816 predicted 4.46136586508188 2.26192008587066 inhibitor molregno 1028816 CCn1c(S)nnc1c2cccc(Br)c2 5388 10 794933 actual 5.187 2.00043451177402 inhibitor molregno 794933 CCn1c(S)nnc1c2ccc(Cl)cc2 5062 10 165586 predicted 4.51103033932155 2.62389583735098 inhibitor molregno 165586 C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2 108 2 168216 predicted 5.3875 2.62389583735098 inhibitor molregno 168216 C\N=C(/S)\n1nc(nc1N)c2cccc(Cl)c2 108 2 756599 predicted 4.94307646091471 2.77633819993382 inhibitor molregno 756599 Cc1c(Cl)cccc1N=C(S)Nn2cnnc2 5212 11 1006771 actual 3 5.06963592814139 enhancer molregno 1006771 Nc1cnn(Cc2ccccc2F)c1 6297 19 113565 predicted 3.0396805470815 5.45446607952723 enhancer molregno 113565 C[n+]1ccc2ccccc2c1 1801 2 113595 predicted 3.11847774854187 5.83068568294591 enhancer molregno 113595 C[n+]1cccc2ccccc12 1801 3 946175 predicted 3.14024976610664 5.27298211432689 enhancer drug NICOTYRINE Cn1cccc1c2cccnc2 6489 6 823560 predicted 3.00663233347787 5.87735144541469 enhancer molregno 823560 Cc1ccc2cc(N)ccc2n1 309 7 957077 actual 3 8.99995656838041 enhancer molregno 957077 Cc1ccc2cccnc2c1N 30 4 993016 actual 3 5.65854134728041 enhancer molregno 993016 Cc1ccc2ncccc2c1N 30 4 1097994 actual 3 8.99995656838041 enhancer molregno 1097994 Cc1ccc2cccc(N)c2n1 7401 3 37708 predicted 3.05290739610867 5.11649339057366 enhancer molregno 37708 Cc1c(N)ccc2cnccc12 30 2 794151 actual 5.275 2.00043451177402 inhibitor molregno 794151 [O-][N+](=O)c1ccc(CSC2=NCCS2)cc1 5911 4 1624143 predicted 4.328 3.23883345205198 inhibitor molregno 1624143 [O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1 5722 2 8665 predicted 4.30631686417884 3.05623334601719 inhibitor molregno 8665 CC1=CC(=O)Oc2cc(OS(=O)(=O)N)c(OS(=O)(=O)N)cc12 2051 2 108832 predicted 4.93469306307557 3.47111964115548 inhibitor molregno 108832 Cc1sc(nc1O)c2ccc(N)cc2 484 2 764715 predicted 5.71275 2.93294459672996 inhibitor molregno 764715 CSc1nc(O)c2c3CCCc3sc2n1 6424 5 519568 predicted 4.4955 3.37914622448159 inhibitor molregno 519568 Nc1ccc(cc1N)c2cccs2 3756 2 28005 predicted 4.97768682616653 3.27128154959789 inhibitor molregno 28005 Nc1ncc(c(N)n1)c2ccccc2 1767 3 2061699 predicted 4.43743691142719 3.70825281899173 inhibitor molregno 2061699 O=C(N\N=C\c1ccc[nH]1)c2ccc[nH]2 4931 3 1169285 predicted 4.45366607696505 2.87094524017791 inhibitor molregno 1169285 CNc1ncc([nH]1)c2ccc(cc2)[N+](=O)[O-] 7564 2 105933 predicted 3 5.11811747579895 enhancer molregno 105933 CN1C(=O)N(CC#C)c2ncn(C)c2C1=O 362 2 1116065 predicted 3.09873362647031 5.50019554007722 enhancer molregno 1116065 Cc1cnc(O)nc1SCC(=O)Nc2nccs2 7368 2 1204260 predicted 3.1779837453751 5.14858113559348 enhancer molregno 1204260 Cc1onc(NC(=O)CSc2ccnc(O)n2)c1 6883 2 1311509 predicted 3.02709215296265 5.60126666439569 enhancer molregno 1311509 CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C 8207 55 1311509 predicted 3.02709215296265 5.60126666439569 enhancer molregno 1311509 CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C 8207 55 1311509 predicted 3.02709215296265 5.60126666439569 enhancer molregno 1311509 CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C 8207 55 685508 predicted 5.00161599225988 3.07401935181091 inhibitor molregno 685508 Nc1nc(N)c2CCc3sccc3c2n1 4473 2 735047 actual 5.305 2.00043451177402 inhibitor molregno 735047 Cn1c(S)nnc1CNS(=O)(=O)c2ccc(Br)cc2 6911 5 799380 actual 5.326 2.00043451177402 inhibitor molregno 799380 COc1ccc(Br)cc1CNn2cnnc2S 6380 6 1679602 actual 3 5.15806815492241 enhancer molregno 1679602 Cl.Cc1nnc(N\N=C\c2ccc(Br)cc2)n1N 5020 15 1285594 predicted 3.00177607144163 5.21276243049469 enhancer molregno 1285594 Cc1ccc(OCC2CO2)c(Br)c1 8106 2 952425 actual 3 5.54967192186827 enhancer molregno 952425 Fc1ccc(cc1Cl)S(=O)(=O)N2CCCC2 66 2 80879 predicted 3.09956845584003 6.02329098700803 enhancer molregno 80879 [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N2CCCC2 66 2 604226 predicted 4.77525 3.33373379466333 inhibitor molregno 604226 Nc1cccc(Cn2ccnc2)c1 4240 3 604221 predicted 4.77525 3.3090014432583 inhibitor molregno 604221 Nc1ccc(Cn2ccnc2)cc1 3168 3 1057926 predicted 3.02224796817189 5.06953364184746 enhancer molregno 1057926 NCc1ccc2c(N)nccc2c1 7095 2 676360 predicted 4.31868022272109 3.40255625325553 inhibitor molregno 676360 Cl.NC1Cc2cccc3nc(O)n(C1)c23 588 3 915461 actual 7.399 2.00043451177402 inhibitor molregno 915461 Br.[O-][N+](=O)c1ccc(CSC2=NCCN2)cc1 5911 7 915461 actual 7.399 2.00043451177402 inhibitor molregno 915461 Br.[O-][N+](=O)c1ccc(CSC2=NCCN2)cc1 5911 7 1032485 predicted 7.96 2.00043451177402 inhibitor molregno 1032485 COc1ccc(cc1OC)c2n[nH]c(S)n2 5542 14 51133 predicted 4.45495532420874 2.6721157053654 inhibitor molregno 51133 NNC(=O)CC1Sc2ccccc2NC1=O 299 2 426321 predicted 4.48656560757101 4.47059861092876 inhibitor molregno 426321 CCS(=O)(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-] 2617 2 2052532 predicted 3.04360602492206 5.07279359553274 enhancer molregno 2052532 COc1nc(nc(OC)c1O)N2C(=O)CCC2=O 11358 2 426322 predicted 4.42867219819844 4.57246894478302 both molregno 426322 CCS(=O)(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-] 2617 2 865142 actual 3 8.99995656838041 enhancer molregno 865142 CC(C)C(=O)Nc1cccc2nsnc12 6584 9 742964 actual 3 5.34748739690298 enhancer molregno 742964 Cc1csc(NC(=O)CSc2nc(C)cs2)n1 4943 4 883419 actual 3 8.99995656838041 enhancer molregno 883419 Cc1ccccc1CSc2nsc(N)n2 6067 10 830965 predicted 7.359 2.00043451177402 inhibitor molregno 830965 Sc1n[nH]c(n1)c2csc3CCCCc23 5183 15 56013 predicted 4.40255948088324 3.24665755064681 inhibitor molregno 56013 Sc1nnc(NCCc2ccccc2)s1 832 14 1367948 predicted 4.49225 3.26637450511112 inhibitor molregno 1367948 OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2c(N=[N+]=[N-])nc3c(O)ncnc23 967 2 1368285 predicted 4.49225 3.26637450511112 inhibitor molregno 1368285 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(N=[N+]=[N-])nc3c(O)ncnc23 967 2 736796 actual 3 5.0871501757189 enhancer molregno 736796 COc1cc(OC)c(cc1OC)C#N 6722 2 2012756 predicted 3.04921199419491 5.21695763801641 enhancer molregno 2012756 CCOc1ccc2OCOc2c1CN=O 11117 2 1577741 predicted 5.2504738380456 2.95122587171896 inhibitor molregno 1577741 COc1ccc(\C=C\C(=S)N)cc1 9316 3 1678429 predicted 4.58219391952361 3.48467034107687 inhibitor molregno 1678429 CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl 9538 2 2090134 predicted 5.20049187268755 3.92687208313916 inhibitor molregno 2090134 Brc1ccc(cc1)N=NN2CCOCC2 11599 3 1363874 predicted 3.1779837453751 4.98993149970933 enhancer molregno 1363874 Nc1nc(Cl)nc2c1ncn2[C@@H]3S[C@H](CO)[C@@H](O)[C@H]3O 67 4 201376 predicted 3.24722577745264 5.6740065148397 enhancer molregno 201376 CCOC(=O)c1cnc(nc1C(F)(F)F)N(C)C 836 2 1322128 predicted 3.03083404166767 5.29386734329666 enhancer molregno 1322128 [O-][N+](=O)C(F)(CN(COCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 8394 23 605617 predicted 4.51382952948013 2.5021835942948 inhibitor molregno 605617 Nc1ncnc2c1ncn2C3O[C@H](CI)[C@@H](O)[C@H]3O 67 6 290161 predicted 3 5.0628969057572 enhancer molregno 290161 NCCc1ccc2NC(=O)Cc2c1 1444 2 2214 predicted 4.44831485813971 2.56667801385828 inhibitor drug SEROTONIN NCCc1c[nH]c2ccc(O)cc12 117 48 21373 predicted 4.448 2.5787594372305 inhibitor molregno 21373 NCCc1c[nH]c2cc(O)ccc12 117 6 22005 predicted 4.65397718523608 2.5787594372305 inhibitor molregno 22005 NCCc1c[nH]c2cccc(O)c12 117 6 947835 actual 3 5.2498774732166 enhancer molregno 947835 COC(=O)c1cc2c(ccn2C)n1C 5081 2 36310 predicted 4.50823834864901 2.42311279373733 inhibitor molregno 36310 NCCc1c[nH]c2c(O)cc(O)cc12 117 2 545096 predicted 4.39077927972092 3.87311503188824 inhibitor molregno 545096 I.CCSC(=N)Nc1cccc(c1)C(=O)O 2186 4 509800 predicted 4.36753953875141 2.41181653193808 inhibitor molregno 509800 CCSC(=N)Nc1cccc(c1)C(=O)O 2186 2 270908 predicted 3.04540317618564 5.64141951630355 enhancer molregno 270908 CCS(=O)(=O)c1nc2cc(C)ccc2[nH]1 1296 2 1005785 actual 3 5.15806815492241 enhancer molregno 1005785 [O-][N+](=O)c1ccc(s1)C(=O)NCC2CCCO2 5789 6 777878 actual 3 5.03476210625921 enhancer molregno 777878 [O-][N+](=O)c1oc(cc1)C(=O)NCC2CCCO2 5789 12 1122843 predicted 4.349 3.79174483939561 inhibitor molregno 1122843 Cc1csc(C)c1Cc2c[nH]cn2.OC(=O)\C=C\C(=O)O 2064 3 1060170 predicted 3 5.11692222590915 enhancer molregno 1060170 C1CN(CCO1)c2ccnc3[nH]ncc23 7110 4 832494 actual 5.652 2.00043451177402 inhibitor molregno 832494 COc1cccc(CNn2cnnc2)c1O 6422 4 807366 predicted 5.418 2.00043451177402 inhibitor molregno 807366 NNC(=O)CCc1nc2cc(O)ccc2[nH]1 5513 5 1299769 predicted 3.82275 5.51480044218737 enhancer molregno 1299769 Nc1ncnc2c(nsc12)C3OC(CO)C(O)C3O 5710 61 762834 predicted 3.82275 5.30477189404139 enhancer molregno 762834 Nc1ncnc2c(nsc12)[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O 5710 2 997050 predicted 4.51541078018856 3.17385588930201 inhibitor molregno 997050 CSc1nc2nc3CCCCc3c(O)n2n1 4732 5 974701 actual 3 5.14017870316504 enhancer molregno 974701 COCCN=C(S)Nc1ccc2nsnc2c1 5568 8 1060172 predicted 3.474 5.17357147586894 enhancer molregno 1060172 Nc1ncnc2nc(ncc12)N3CCOCC3 1294 4 238605 predicted 3.18538678591603 5.06057629665481 enhancer molregno 238605 Nc1ncnc2c1nnn2C(CC(CO)C=O)C=O 672 4 1444861 predicted 4.4645 3.58143684801492 inhibitor molregno 1444861 Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]3O 67 7 397677 predicted 4.53437035671899 4.30532066937266 inhibitor molregno 397677 Nc1ncnc2c1ncn2[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O 67 3 605892 predicted 4.4645 4.86309997461002 both molregno 605892 Nc1ncnc2c1ncn2C3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O 67 2 1755493 predicted 4.53588678162878 3.33735177246149 inhibitor molregno 1755493 CC(O)C(=O)SCc1ccccc1 9770 2 1949492 predicted 4.02525 5.1500691591877 enhancer molregno 1949492 Nc1nc(Br)nc2c1ncn2[C@@H]3O[C@H](COS(=O)(=O)N)[C@@H](O)[C@H]3O 67 2 201457 predicted 3.06523806192544 5.30967063188317 enhancer molregno 201457 NCC(=O)NCC(=O)Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 2199 4 952725 predicted 4.28402316844329 3.29994080282672 inhibitor molregno 952725 Nc1ccc(N2CCOCC2)c(Cl)c1 1151 8 553107 predicted 4.29010986713979 3.01045690780674 inhibitor molregno 553107 Cl.CN(N)CC(=C)c1ccc(F)cc1 2639 2 549363 predicted 4.681 2.58024013865977 inhibitor molregno 549363 Cl.CNNCC(=C)c1ccc(F)cc1 2640 2 1318835 predicted 5.0505 4.35143054187034 inhibitor molregno 1318835 Nc1nc(I)nc2c1ncn2C3OC(COS(=O)(=O)N)C(O)C3O 67 60 895150 predicted 4.30511607142857 3.29038018787707 inhibitor molregno 895150 Cl.CCn1c(C)nc2cc(N)ccc12 5550 7 517081 predicted 3 5.69091563248833 enhancer molregno 517081 C1C2CN(CC1N2)c3cccnc3 2790 3 386265 predicted 3 5.60610502881374 enhancer molregno 386265 C1NC2CC1N(C2)c3cccnc3 2933 4 268823 predicted 3.02182641604214 5.07286841921418 enhancer molregno 268823 NC1=NCC(CN1)c2ccccc2 1420 2 268823 predicted 3.02182641604214 5.07286841921418 enhancer molregno 268823 NC1=NCC(CN1)c2ccccc2 1420 2 725381 actual 4.474 2.00043451177402 inhibitor molregno 725381 CCCCn1c(S)nnc1c2occc2 4828 15 179736 predicted 5.20443369300393 3.27799050285722 inhibitor molregno 179736 O=S1(=O)N=C(NN2CCOCC2)Nc3ccncc13 304 2 953046 predicted 3.19375952136211 6.86126564369355 enhancer molregno 953046 Cc1c(c(nn1CC(=O)N2CCOCC2)[N+](=O)[O-])[N+](=O)[O-] 7245 3 1077182 predicted 3.9033801379549 4.99875442028363 enhancer drug 8-HYDROXYGUANOSINE NC1=Nc2c(nc(O)n2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1 364 2 253102 predicted 5.03030471178605 3.27718457324485 inhibitor molregno 253102 Cc1cc(c[nH]1)c2nc(N=C(N)N)sc2C 1301 4 345873 predicted 3.82275 5.60464077911529 enhancer molregno 345873 NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 97 2 250658 predicted 4.60850884403835 3.51927937043263 inhibitor drug VARACIN COc1cc(CCN)c2SSSSSc2c1OC 1703 2 1565038 predicted 4.47785978429427 3.35290677640911 inhibitor molregno 1565038 [O-][S+](CCCCN=C=S)Cc1cccs1 9236 6 1086096 predicted 4.3468539115043 3.09908072900805 inhibitor molregno 1086096 Cc1nn(CCc2nnc(S)n2C)c(C)c1Br 7233 4 202238 predicted 3.19684797677964 5.98491245204531 enhancer molregno 202238 CN(CC(=O)Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N)C(=N)N 2226 4 549340 predicted 3 5.25040754934189 enhancer molregno 549340 Cl.OCC1CCCN(C1)c2nc(O)nc(O)c2Cl 2625 2 1486644 predicted 4.34526759528645 3.83544934578494 inhibitor molregno 1486644 COC1(CN\C(=N/[N+](=O)[O-])\N(Cc2cnc(Cl)s2)C1)OC 8947 2 201456 predicted 3.09294062707545 5.40554400836649 enhancer molregno 201456 NCC(=O)NCC(=O)Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 2199 4 456824 predicted 4.3575 2.48735190183213 inhibitor molregno 456824 Br.C[C@H](NC(=N)C)c1ccccc1 3541 2 553147 predicted 4.67 3.09175757893126 inhibitor molregno 553147 Cl.Cc1ccccc1C(=C)CNN 2638 3 498584 predicted 5.35846017414851 2.92812258256577 inhibitor molregno 498584 CC(=Cc1cc(C)cc(N)n1)C 3580 2 166158 predicted 4.33425 3.18669775995622 inhibitor molregno 166158 CC(C)c1ccc(N\C=N\O)cc1 1472 3 1973465 predicted 3.07986569391 5.50019554007722 enhancer molregno 1973465 NCC1CCC(O1)c2cccnc2 10890 2 509729 predicted 4.54610013392567 2.93192302801162 inhibitor molregno 509729 CCSC(=N)Nc1ccccc1OC 2236 2 988230 actual 5.737 2.00043451177402 inhibitor molregno 988230 O=C(NC1CCCC1)Nc2cccs2 5402 9 2056785 predicted 4.44390735876377 3.22759317127893 inhibitor molregno 2056785 CSc1sc(NC(=O)C=C(C)C)nc1C 7971 3 629843 predicted 4.50627429436387 2.94761003061863 inhibitor molregno 629843 NC(=S)NCCCc1ccccc1 4352 3 590446 predicted 3.02845488772663 5.26651403937699 enhancer molregno 590446 CC(C)Cc1nccc2nc(N)[nH]c12 4173 2 1501343 predicted 3 5.36891384897922 enhancer molregno 1501343 O=C1CNCC(=O)N1CCCn2ccnc2 9035 4 605119 predicted 3.15368584219924 5.5237030731897 enhancer molregno 605119 C[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(nc(N)nc23)[S+](N)[O-] 67 2 403884 predicted 4.20181 5.68113485966041 enhancer molregno 403884 NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)\C(=N/O)\N1 364 5 604855 predicted 3.14460339933358 6.19670422954046 enhancer molregno 604855 C[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(nc(N)nc23)S(=O)(=O)N 67 2 120976 predicted 4.48129842094147 2.60459150709024 inhibitor molregno 120976 C\N=C(/S)\N\N=C(/S)\N\N=C(/C)\c1ccccn1 1545 4 1964811 predicted 4.28371968632009 2.75797983564167 inhibitor molregno 1964811 C[C@H](O)CCc1ccc(O)cc1O 10837 2 1964813 predicted 4.28371968632009 2.75797983564167 inhibitor molregno 1964813 C[C@@H](O)CCc1ccc(O)cc1O 10837 2 1364734 predicted 5.2885 3.60090987592758 inhibitor molregno 1364734 Cl.CC(C)c1ccc(C)cc1N 7532 3 327450 predicted 3 6.07792961938426 enhancer molregno 327450 CN1CCCC1c2cnccc2N 2531 3 607466 predicted 3.82836244057906 5.33813463738618 enhancer molregno 607466 NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 67 4 641354 predicted 4.35772961017217 3.31707270171494 inhibitor molregno 641354 NC(CS)COCc1ccccc1 202 2 876042 actual 5.169 2.00043451177402 inhibitor molregno 876042 CCN(CC)c1ccc(N)cc1 4661 32 92994 predicted 4.70121017414851 3.10103149518056 inhibitor molregno 92994 CCCCc1cc(C)cc(N)n1 640 4 700648 predicted 4.62675 2.00043451177402 inhibitor molregno 700648 CC(CN(C)N)c1ccccc1 4523 2 216171 predicted 3 5.04709120191117 enhancer molregno 216171 O=C1CC2(CN1)CN3CCC2CC3 1962 2 2095905 predicted 3.28868560572018 5.09185780712315 enhancer molregno 2095905 CCCCCCSc1nc(O)cc(O)n1 11682 2 951606 predicted 3 5.24864927736155 enhancer molregno 951606 N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O 1356 12 263787 predicted 3 5.24613885134562 enhancer molregno 263787 N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O 1356 15 1704781 predicted 4.9955 2.88998998537071 inhibitor molregno 1704781 Cl.Cl.NC(=N)NCc1ccc(CNC(=N)N)cc1 3052 2 191762 predicted 4.9955 3.42333213744933 inhibitor molregno 191762 Cl.Cl.NC(=N)NCc1cccc(CNC(=N)N)c1 843 8 1967697 predicted 3.00762624842678 5.04401150944378 enhancer molregno 1967697 CCCNc1nc2nonc2nc1NCCC 10865 2 12848 predicted 3.06171322357829 5.52734726397837 enhancer molregno 12848 NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1 1907 4 255863 predicted 4.32682053280684 3.05154347879129 inhibitor molregno 255863 CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)OP(=O)(O)O)CP(=O)(O)O 854 2 1958002 predicted 3.2125745935592 5.22331900697227 enhancer molregno 1958002 OP(=O)(O)CCN(CCn1cnc2C(=O)NC=Nc12)CP(=O)(O)O 8752 2 420746 predicted 3.93907232390519 5.45153049122302 enhancer molregno 420746 NNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1\C(=N\N)\N 364 2 1573898 predicted 3 5.06527217420518 enhancer molregno 1573898 CNC(=O)C1C[C@H]2CNC[C@H](C2)C1 9279 3 608930 predicted 3 5.23786581748956 enhancer molregno 608930 CN1CCC[C@H]1CN2CCCC2=O 1835 12 919144 actual 5.555 2.00043451177402 inhibitor molregno 919144 Cn1c(S)nnc1CCNC(=O)OC(C)(C)C 6496 8 1205560 predicted 3.20282942087381 5.70895592343894 enhancer molregno 1205560 CS\C(=N\OC(=O)N(C)SN(C)C(=O)O\N=C(/C)\SC)\C 7746 3 1475517 predicted 3.18415228982989 5.70895592343894 enhancer drug THIODICARB CS\C(=N/OC(=O)N(C)SN(C)C(=O)O\N=C(/C)\SC)\C 7746 5 882465 predicted 4.49701924671455 3.22324576419961 inhibitor molregno 882465 CCCCCCCCc1n[nH]c(S)n1 6337 12 1493017 predicted 4.4138239440141 3.82759366604439 inhibitor molregno 1493017 CCOP(=O)(SC(C)CC)N1CC(OC1=O)S(=O)(=O)C 9010 3 1487725 predicted 3.76377042113057 5.04856870693963 enhancer molregno 1487725 CNC(=O)SCC(CSC(=O)NC)CN(C)C 8958 6 163284 predicted 3.33102113916254 5.31541772717509 enhancer molregno 163284 NCC[C@H](NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-])C(=O)O 812 2 163714 predicted 3.0853646631799 5.23943104129525 enhancer molregno 163714 NCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 3 67830 predicted 3.31093533606139 5.11619885925374 enhancer molregno 67830 NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])C(=O)N 650 5 83753 predicted 4.65413863320239 3.55618485252035 inhibitor molregno 83753 CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O 307 12 1295449 predicted 3.01812271915105 5.98491245204531 enhancer molregno 1295449 [O-][N+](=O)c1cc2C(=O)c3sc(cc3C(=O)c2s1)[N+](=O)[O-] 8359 7 1316482 predicted 3.12566267154669 5.98491245204531 enhancer molregno 1316482 [O-][N+](=O)c1cc2C(=O)c3scc(c3C(=O)c2s1)[N+](=O)[O-] 8359 42 1581257 predicted 4.65346968632008 2.9439331486396 inhibitor drug NAMOLINE [O-][N+](=O)c1ccc2OC(=C(Cl)C(=O)c2c1)C(F)(F)F 9460 2 548215 predicted 5.32297863454832 3.43907805340279 inhibitor molregno 548215 Cl.Oc1c2cc(F)ccc2nc3sc(Cl)nc13 1026 4 1464064 predicted 3.16312815077426 6.72275931223393 enhancer molregno 1464064 [O-][N+](=O)c1cc(cs1)c2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-] 8876 6 1464072 predicted 3.16312815077426 5.34535755025218 enhancer molregno 1464072 [O-][N+](=O)c1cc(c(cc1F)c2ccsc2[N+](=O)[O-])[N+](=O)[O-] 8876 6 403256 predicted 5.5665 3.19793403287797 inhibitor molregno 403256 O=C1C(=O)c2sccc2c3ccsc13 3048 2 1576841 predicted 4.47387624842678 2.86346987633405 inhibitor molregno 1576841 Clc1ccc(cc1Cl)c2nc3NC(=S)NC(=O)n3n2 9275 2 539949 predicted 4.8825910570289 3.20604573566153 inhibitor molregno 539949 Clc1ccc2nc(NC(=O)c3csnn3)sc2c1 1181 3 1678816 predicted 5.10391306331137 2.96570419457131 inhibitor molregno 1678816 Oc1c(Br)cc(Br)cc1\C=N\c2nccs2 6781 18 117485 predicted 4.70218123894793 2.94242347792018 inhibitor molregno 117485 Oc1ccc(nn1)S(=O)(=O)c2ccc(Br)cc2F 266 3 827926 predicted 4.53919387127786 2.51369738205167 inhibitor molregno 827926 Sc1[nH]cnc2c3cc(Cl)ccc3nc12 6982 12 1571048 predicted 5.203 4.01305037957217 inhibitor molregno 1571048 ONC(=O)c1cc2cccc(c2s1)C(F)(F)F 9259 12 985726 actual 3 5 enhancer molregno 985726 ONc1cccnc1n2nc(cc2C(F)(F)F)C(F)(F)F 4728 12 515117 predicted 4.50811596949922 2.58101989067647 inhibitor molregno 515117 NN1C(=S)S\C(=C/c2cc(I)c(O)c(I)c2)\C1=O 3529 3 385417 predicted 4.28524947203544 2.21553599768317 inhibitor molregno 385417 Oc1nsc(Nc2ccc(I)cc2)c1C#N 377 2 917131 actual 5.387 2.00043451177402 inhibitor molregno 917131 [O-]c1on[n+](c1)c2ccc(cc2)[n+]3cc([O-])on3 1174 14 1013316 predicted 3.26950373792664 5.04943080876412 enhancer molregno 1013316 [O-][N+](=O)c1ccc(C(=O)Nc2nccs2)c(c1)[N+](=O)[O-] 6392 10 1262025 predicted 5.06075 3.66615350991363 inhibitor molregno 1262025 Cc1csc2c1sc3cc(sc23)C(=O)O 7937 2 916793 actual 3 8.99995656838041 enhancer molregno 916793 O=C1C2OC2C(=O)c3ccccc13 4888 10 598431 predicted 4.858 2.64635296798165 inhibitor molregno 598431 Oc1c(Br)cc(Br)cc1\C=N\NC2=NC(=O)CS2 4255 4 1302355 predicted 4.52478867192686 3.22122964131529 inhibitor molregno 1302355 Sc1nnc(\C=C\c2ccc(Cl)c(Cl)c2)[nH]1 8100 5 489899 actual 5.36 2.00043451177402 inhibitor molregno 489899 ClCc1csc(n1)c2ccc(Cl)cc2 2172 6 1740832 predicted 4.33425 3.65057236415683 inhibitor molregno 1740832 CC(C)S(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 9707 2 835 predicted 3 5.11478477214293 enhancer molregno 835 NC(=O)c1cc(nnc1Cl)c2ccncc2 1331 2 815327 actual 6.072 2.00043451177402 inhibitor molregno 815327 [O-][N+](=O)c1cccc(NC(=O)c2[nH]ncc2Cl)c1 5184 14 260796 predicted 3.19684797677964 7.52182475271809 enhancer molregno 260796 CC(=O)OC1N(C(=O)c2cc(Cl)ccc2N1[N+](=O)[O-])[N+](=O)[O-] 1140 2 102320 predicted 4.8471806758648 3.04533127200154 inhibitor molregno 102320 CN1C(=O)c2ccc(Cl)cc2n3c(S)nnc13 1689 2 1137359 predicted 4.50433201953293 2.7563106977302 inhibitor molregno 1137359 CCOC(=O)c1c(F)c(F)c(F)c2c(O)n[nH]c12 5884 2 856293 predicted 4.31588847114919 2.39029955507275 inhibitor molregno 856293 NC(=S)NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 6996 5 922036 predicted 6.522 2.00043451177402 inhibitor molregno 922036 Fc1ccc(cc1)c2ccnc(S)n2 6253 11 1031634 actual 3 5.0871501757189 enhancer molregno 1031634 N#CCc1cnc2ccccc2n1 4755 7 313809 actual 3 5 enhancer molregno 313809 [O-][N+](=O)c1oc(cc1)C(=O)Nc2cccnc2 2437 12 734237 actual 3 5.36797678529459 enhancer molregno 734237 CN1C(=O)NC(=O)\C(=C\c2oc(cc2)[N+](=O)[O-])\C1=O 4864 35 841000 predicted 4.59890647598265 3.7350587951266 inhibitor molregno 841000 CSc1nc(O)c(C#N)c(n1)c2cccs2 5479 11 942651 predicted 5.75 2.00043451177402 inhibitor molregno 942651 Oc1ccc(\C=C/2\SC(=O)NC2=O)c(O)c1 5215 32 1216014 predicted 5.17133844384733 3.53558701194212 inhibitor molregno 1216014 Nc1nc(N)c(Br)c(Nc2ccc(Cl)c(Cl)c2)n1 4600 4 403453 predicted 4.45525 3.14003995022224 inhibitor molregno 403453 Brc1cccc(\C=N\NC(=O)NC2=NNC(=S)S2)c1 3036 2 403454 predicted 4.45525 3.14003995022224 inhibitor molregno 403454 Brc1ccc(\C=N\NC(=O)NC2=NNC(=S)S2)cc1 3036 3 747252 actual 5.726 2.00043451177402 inhibitor molregno 747252 CN1SC(=NC1=O)NC(=O)c2ccc(Cl)cc2 5671 11 1688535 predicted 5.07871510698219 3.23805979484729 inhibitor molregno 1688535 COC(=O)\N=C\1/[CH-][N+](=NO1)c2ccc(Cl)cc2 5733 7 2083276 predicted 4.48050066962833 2.93331383643178 inhibitor molregno 2083276 CCOC(=O)c1nc2cc(Cl)ccc2s1 11543 3 473936 predicted 4.68375 2.86947718679606 inhibitor molregno 473936 NC(=O)c1cccc2cccnc12 3655 2 1698120 predicted 4.55420549708373 4.10510061658286 inhibitor molregno 1698120 O\N=C\c1ccc2ccccc2n1 5915 7 616347 predicted 3.06996017414851 4.99424666328199 enhancer molregno 616347 [O-][N+](=O)c1ccc(cc1)N2C(=O)CCC2=O 4267 2 816183 actual 4.524 2.00043451177402 inhibitor molregno 816183 Sc1oc(\C=C\c2ccccc2)nn1 5544 7 58611 predicted 4.48728280781317 2.60255248632736 inhibitor molregno 58611 I.Nc1nc2c(Cc3ccccc23)s1 1171 2 2093282 predicted 4.34445066962833 2.95886489872589 inhibitor molregno 2093282 Cn1cc(SC#N)c2ccccc12 11663 3 1947226 predicted 3.10614805086087 6.5699652953539 enhancer molregno 1947226 S=C=NCCc1ccc(cc1)N=C=S 10749 2 835914 actual 3 5.03476210625921 enhancer molregno 835914 [O-][N+](=O)c1ncn(CC(=O)c2ccccc2)n1 7069 3 932962 actual 5.076 2.00043451177402 inhibitor molregno 932962 Cn1cnc(c1Sc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-] 4960 16 1064895 predicted 3.02263506982972 5.40754054855337 enhancer molregno 1064895 CS\C(=N/C(=O)c1oncc1)\NC(=O)c2oncc2 6308 2 1577562 predicted 4.5505700580495 2.86357946412273 inhibitor molregno 1577562 CSc1oc(nn1)c2ccc3[nH]cnc3c2 3632 2 403457 predicted 4.42661683129757 2.61290790336345 inhibitor molregno 403457 [O-][N+](=O)c1ccccc1\C=N\NC(=O)NC2=NNC(=S)S2 3035 2 567316 predicted 3.04820615884772 5.28078408768969 enhancer molregno 567316 Cc1oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2c1C(=O)O 3865 3 558862 predicted 3.13032570893327 4.99557735093575 enhancer molregno 558862 CC(=O)c1oc2ccccc2c1 3880 2 340691 predicted 3.119 5.12042094292127 enhancer molregno 340691 Oc1ccc2ccccc2c1O 1536 9 110840 predicted 5.356 2.00043451177402 inhibitor drug SCOPOLETIN COc1cc2C=CC(=O)Oc2cc1O 2275 52 1577875 predicted 3.0850314883952 5.09534293766746 enhancer molregno 1577875 Brc1ccc(cc1)C(=O)OC2CSSC2 9309 4 405701 predicted 4.581 2.9768792611901 inhibitor molregno 405701 OC(=O)C1CSC(N1)c2ccc(Cl)cc2Cl 3050 2 405701 predicted 4.581 2.9768792611901 inhibitor molregno 405701 OC(=O)C1CSC(N1)c2ccc(Cl)cc2Cl 3050 2 405702 predicted 4.581 2.86177137775823 inhibitor molregno 405702 OC(=O)C1CSC(N1)c2ccc(Cl)c(Cl)c2 3050 2 405702 predicted 4.581 2.86177137775823 inhibitor molregno 405702 OC(=O)C1CSC(N1)c2ccc(Cl)c(Cl)c2 3050 2 1004973 predicted 5.694 2.00043451177402 inhibitor molregno 1004973 CSc1nc(c[nH]1)c2ccc(Cl)cc2 5295 15 2017926 predicted 4.62616026640342 2.71804274434171 inhibitor molregno 2017926 NC1=N[C@H](CO1)c2cccc(c2)C(F)(F)F 11253 2 2013217 predicted 4.62616026640342 3.40546474809406 inhibitor molregno 2013217 NC1=NC(CO1)c2ccccc2C(F)(F)F 11253 2 2013269 predicted 4.62616026640342 3.40546474809406 inhibitor molregno 2013269 NC1=N[C@H](CO1)c2ccccc2C(F)(F)F 11253 2 850370 actual 3 5.86530142610254 enhancer molregno 850370 Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1 6295 6 323678 predicted 3.32569399556746 5.01337516306778 enhancer molregno 323678 Cc1nccc2ccccc12 2515 3 864637 actual 3 5.50060235056919 enhancer molregno 864637 COc1cc(cc2sc(NC(=O)C)nc12)[N+](=O)[O-] 5804 5 340017 predicted 4.48200174365299 4.07765737797499 inhibitor molregno 340017 COC(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-] 2617 2 340026 predicted 4.3894634019313 3.17051899362211 inhibitor molregno 340026 COC(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-] 2617 2 326454 predicted 4.32182969400047 2.71959320530409 inhibitor molregno 326454 CS(=O)(=O)O.NC(=N)NC(=O)c1cc2ccccc2s1 2526 2 715281 predicted 3.11016717836926 6.31929616358076 enhancer molregno 715281 CC(=O)Nc1nnc(s1)c2ccccc2 4622 2 1678751 actual 3 5.03476210625921 enhancer molregno 1678751 Cc1cc([nH]n1)C(=O)N\N=C\c2ccc(s2)[N+](=O)[O-] 4931 17 1147787 predicted 4.53668127113511 3.31490154059738 inhibitor molregno 1147787 Cc1c(c(nn1C)c2cccs2)[N+](=NC#N)[O-] 7481 7 1147788 predicted 4.7891383216871 3.30156369908652 inhibitor molregno 1147788 Cc1nn(C)c(c2cccs2)c1[N+](=NC#N)[O-] 7482 4 1035069 predicted 3.63158188520314 5.05971187749819 enhancer molregno 1035069 Cc1nc2ccccc2cc1O 5440 8 372028 predicted 3.05174320916836 6.29344304830606 enhancer molregno 372028 Nc1cccc(c1)c2cocc2 2841 4 372029 predicted 3.05644713727458 6.29344304830606 enhancer molregno 372029 Nc1ccc(cc1)c2cocc2 2840 4 793894 predicted 5.88 2.00043451177402 inhibitor molregno 793894 CC1=CC(=O)Oc2c(N)c(O)ccc12 634 10 964706 actual 3 5.15806815492241 enhancer molregno 964706 CC(Sc1oc2ccccc2n1)C(=O)O 5687 5 111000 predicted 3 5.0957893341231 enhancer molregno 111000 NS(=O)(=O)Oc1ccc2ccccc2c1 1749 4 1565489 predicted 5.72140739610867 3.58653464673365 inhibitor molregno 1565489 C=CCN1Sc2ccccc2C1=O 4016 2 573500 predicted 4.33425 3.31196194172903 inhibitor molregno 573500 Cc1ccc(cc1)N2SC=CC2=O 3545 2 455882 predicted 4.33425 2.41705451232727 inhibitor molregno 455882 CC1=CSN(C1=O)c2ccccc2 3546 2 573414 actual 8.337 2.00043451177402 inhibitor molregno 573414 O=C1C=CSN1Cc2ccccc2 4016 36 386811 predicted 3.32984363778022 5.07430539498389 enhancer molregno 386811 CCSC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1 2939 13 564826 predicted 4.354 3.28871247918587 inhibitor molregno 564826 NC(=O)c1ccc([nH]1)c2cc(Cl)ccc2N 3796 2 887761 predicted 6.652 2.00043451177402 inhibitor molregno 887761 Cc1ccc(NNC(=O)c2oncc2)cc1Cl 5082 13 971000 actual 5.942 2.00043451177402 inhibitor molregno 971000 CSc1nc(O)c(Nc2cccc(Cl)c2)c(O)n1 7073 3 615544 predicted 4.62976366992215 3.06117152623831 inhibitor molregno 615544 OC(=O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12 4261 4 925089 actual 5.622 2.00043451177402 inhibitor molregno 925089 NNC(=O)c1sc(cc1N)c2ccc(Cl)cc2 5504 17 198030 predicted 4.38356163419732 3.23120038683446 inhibitor molregno 198030 Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1 2094 8 427691 predicted 3.67469622807374 5.04325033912448 enhancer molregno 427691 Cc1ccc2ccc(cc2n1)C(F)(F)P(=O)(O)O 706 3 852484 actual 4.978 2.00043451177402 inhibitor molregno 852484 Cc1onc(c1)C(=O)NNc2ccc(F)cc2 6113 9 981050 predicted 5.244 2.00043451177402 inhibitor molregno 981050 Cc1onc(c1)C(=O)NNc2ccccc2F 6113 10 926805 actual 5.654 2.00043451177402 inhibitor molregno 926805 Cc1cc(Nc2[nH]nc(N)c2C#N)ccc1F 6382 4 1146590 predicted 4.82047718523608 3.02676029500207 inhibitor molregno 1146590 Nc1cccc(c1)c2cccnc2 5936 2 1237331 actual 3 5.52476288915489 enhancer molregno 1237331 Nc1cccnc1S(=O)(=O)c2ccccc2 7778 2 1036888 predicted 4.40704929696878 3.50767343777599 inhibitor molregno 1036888 Oc1ccc(cc1O)c2cn3CCSc3n2 5302 55 907303 actual 5.633 2.00043451177402 inhibitor molregno 907303 Oc1cc(O)nc(SCc2ccccc2)n1 1692 5 993575 actual 3 5.0871501757189 enhancer molregno 993575 Cc1ccc(cc1)N2C(=O)CC(=O)NC2=O 6252 3 752628 actual 3 5.03476210625921 enhancer molregno 752628 COc1cccc(c1)N2C(=O)CC(=O)NC2=O 6252 4 450765 predicted 4.63511987791395 2.88264073997869 inhibitor molregno 450765 COC(=O)CSc1c(no[n+]1[O-])S(=O)(=O)c2ccccc2 3523 2 991521 actual 6.288 2.00043451177402 inhibitor molregno 991521 Nc1ccc(NC(=O)c2cccs2)cc1 4843 7 1158543 predicted 3.13071968632009 5.04709470978811 enhancer molregno 1158543 Cn1cc2c3ccccc3nc(N)c2n1 1817 4 923285 actual 5.043 2.00043451177402 inhibitor molregno 923285 [O-][N+](=O)c1cccc(c1)c2nnc(S)n2CC=C 5388 15 853174 predicted 5.773 2.00043451177402 inhibitor molregno 853174 [O-][N+](=O)c1ccccc1c2nnc(S)n2CC=C 5360 6 2075223 predicted 4.40925553501017 2.7493617230351 inhibitor molregno 2075223 OC(=O)CSc1nnc(NC(=S)Nc2ccccc2)s1 8413 2 812344 actual 3 5.50060235056919 enhancer molregno 812344 Cc1onc(NC(=O)COc2cccnc2[N+](=O)[O-])c1 6804 2 1577795 predicted 5.07275 3.55237232370764 inhibitor molregno 1577795 CCCNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-] 9314 2 985416 actual 6.146 2.00043451177402 inhibitor molregno 985416 CNc1nnc(CSc2nc3ccccc3s2)s1 4980 17 830167 predicted 5.74 2.00043451177402 inhibitor molregno 830167 Cn1c(S)nnc1CSc2nc3ccccc3s2 5672 10 403941 predicted 4.80228203769356 2.479621131516 inhibitor molregno 403941 N(Nc1ncnc2[nH]cnc12)c3ccccc3 3017 2 1731843 predicted 4.02794431314425 6.20001664429643 enhancer molregno 1731843 NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3occc3 9648 2 1731844 predicted 4.44512815077426 3.38678251845538 inhibitor molregno 1731844 NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3cccs3 9648 2 201947 predicted 3.03443578115023 5.10814230590689 enhancer molregno 201947 Cc1ccc2ccccc2c1O 1070 5 1792243 predicted 3.15494729561232 5.4872217744228 enhancer molregno 1792243 COc1ccc2CC(=C)C(=O)c2c1 9957 3 486650 predicted 4.34589839997677 2.36206373707969 inhibitor molregno 486650 CC(Br)C(=O)Nc1ccc(Br)c(c1)C(=O)NC(=O)N 3489 2 2080174 predicted 5.79175 2.66398000433099 inhibitor molregno 2080174 COc1c(Br)c(C)nn1c2ccccc2 8757 2 1978195 predicted 4.49816401174647 2.00043451177402 inhibitor molregno 1978195 CN(Cc1cnc[nH]1)c2cc(Cl)cc(Cl)c2 10889 2 1978194 predicted 4.49816401174647 3.05896940799253 inhibitor molregno 1978194 CN(Cc1cnc[nH]1)c2ccc(Cl)c(Cl)c2 10889 2 735816 actual 5.405 2.00043451177402 inhibitor molregno 735816 Cn1c(S)nnc1CSCc2ccc(Cl)c(Cl)c2 5757 10 824279 actual 3 5 enhancer molregno 824279 Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1 6012 7 824279 actual 3 5 enhancer molregno 824279 Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1 6012 7 824279 actual 3 5 enhancer molregno 824279 Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1 6012 7 1755057 predicted 3.08260605408777 5.31302257681502 enhancer molregno 1755057 COC1=NCC(=O)N(C)c2ccc(Cl)cc12 9756 2 1699669 predicted 4.70296968632008 2.36044837093836 inhibitor molregno 1699669 C\N=C\1/SC=C(N1C)c2ccc(Cl)cc2 7789 2 1403298 predicted 5.86375 3.25496585433267 inhibitor molregno 1403298 Nc1ccc(Nc2ccncc2)cc1 1885 2 187270 predicted 3.19511776282259 5.51573116343936 enhancer molregno 187270 Cc1cc(NC(=O)c2ccccc2)n[nH]1 1337 4 914144 actual 3 8.99995656838041 enhancer molregno 914144 CC(=O)Nc1ccn(n1)c2ccccc2 5627 15 912279 actual 6.569 2.00043451177402 inhibitor molregno 912279 Cc1ccc(Sc2c(ncn2C)[N+](=O)[O-])cc1 4960 13 847870 actual 6.576 2.00043451177402 inhibitor molregno 847870 Cc1cccc(Sc2c(ncn2C)[N+](=O)[O-])c1 4960 11 915477 actual 3 5 enhancer molregno 915477 COC(=O)Nc1ccc2N=CN(C)C(=O)c2c1 5594 5 1687714 predicted 4.4849945187469 4.83976051499169 both molregno 1687714 COC(=O)\N=C\1/[CH-][N+](=NO1)c2ccc(C)cc2 5733 10 340033 predicted 4.45942357607981 3.56972386186511 inhibitor molregno 340033 CCOC(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-] 2617 2 339970 predicted 4.45942357607981 3.6794249168249 inhibitor molregno 339970 CCOC(=O)C(C)Sc1nnc(s1)c2oc(cc2)[N+](=O)[O-] 2616 2 340330 predicted 4.48200174365299 4.28328599463772 inhibitor molregno 340330 CCOC(=O)C(C)[S+]([O-])c1nnc(s1)c2ccc(s2)[N+](=O)[O-] 2616 2 340201 predicted 3.42646509456709 6.09662906234085 enhancer molregno 340201 CCOC(=O)C(C)S(=O)(=O)c1nnc(s1)c2ccc(s2)[N+](=O)[O-] 2616 2 768645 actual 5.073 2.00043451177402 inhibitor molregno 768645 NNC(=O)c1cc(sc1N)c2ccccc2 5684 8 11088 predicted 4.75283567681264 4.75728041978962 both molregno 11088 COC(=O)NC(c1cc(cc2nc(O)c(O)nc12)[N+](=O)[O-])P(=O)(O)O 1133 8 1510926 predicted 4.46241434902717 3.055879060773 inhibitor molregno 1510926 Cc1nnc(NN)c2c3ccccc3[nH]c12 9057 2 195495 predicted 4.473875 3.67479025732684 inhibitor molregno 195495 Cc1n[nH]c(Nc2ccc(N)cc2)c1C#N 377 3 652036 predicted 4.42128090893657 2.73613399714922 inhibitor molregno 652036 N\C(=N/O)\N\N=C\c1ccc2ccccc2n1 7491 2 447563 predicted 4.62413332220486 3.95244229016435 inhibitor molregno 447563 [O-][n+]1onc2ccc(\C=N\NC(=S)NCC=C)cc12 3601 5 403448 predicted 4.57584783709434 2.27687034472855 inhibitor molregno 403448 COc1cccc(\C=N\NC(=O)NC2=NNC(=S)S2)c1 3036 4 403449 predicted 4.57584783709434 2.57028605797902 inhibitor molregno 403449 COc1ccc(\C=N\NC(=O)NC2=NNC(=S)S2)cc1 3036 3 1689124 actual 3 5.47712125471966 enhancer molregno 1689124 Cc1cc(C)nc(N\N=C\c2oc(cc2)[N+](=O)[O-])n1 3752 12 886581 actual 3 5.12240640009291 enhancer molregno 886581 [O-][N+](=O)c1ncn(CC(=O)NCc2ccccc2)n1 6399 7 403450 predicted 4.53698529110857 2.54393190875257 inhibitor molregno 403450 COc1cc(\C=N\NC(=O)NC2=NNC(=S)S2)ccc1O 3036 3 436113 predicted 4.617 4.32804910523266 both molregno 436113 OC(=O)C1CCCN1[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 3197 2 913339 actual 3 5.05217801166507 enhancer molregno 913339 Cc1ccc(cc1)C(=O)NC(=S)Nn2cnnc2 5913 9 267 predicted 4.45925 3.22768326785604 inhibitor molregno 267 CCc1cc2c(Nc3nnc(C)s3)ncnc2s1 1837 4 913776 predicted 4.855 2.00043451177402 inhibitor molregno 913776 COc1cc(ccc1O)c2csc(C)n2 3504 5 1049954 predicted 4.303 2.79129195864769 inhibitor molregno 1049954 [Na+].C[C@@]1(CSC(=N1)c2cccc(O)c2O)C(=O)[O-] 2929 3 469507 predicted 4.303 2.80922608358584 inhibitor molregno 469507 [Na+].C[C@@]1(CSC(=N1)c2cc(O)ccc2O)C(=O)[O-] 2929 3 981350 predicted 3 5.08948068422747 enhancer molregno 981350 CC(NC(=O)c1ccccc1)(C(=O)O)C(=O)O 6256 2 299724 predicted 4.64025 2.88625918576206 inhibitor molregno 299724 Cc1cncc(c1)c2cscc2C 2336 2 299696 predicted 4.3601 2.21553599768317 inhibitor molregno 299696 Cc1cncc(c1)c2sccc2C 2335 2 361878 predicted 4.43607597619904 2.73310723486856 inhibitor molregno 361878 NCc1ccc(s1)c2ccccc2 2775 6 465827 predicted 3.01707293263598 5.04643222144445 enhancer molregno 465827 [I-].C[n+]1ccn(C)c1\C=C\c2oc(Br)cc2 3333 2 147270 predicted 4.61903787452803 3.34004255146564 inhibitor molregno 147270 C\N=C(/S)\N1CCC(=N1)c2cccc(Br)c2 54 2 347102 predicted 4.61675 2.84144440490727 inhibitor molregno 347102 Cc1cc(Br)cc(c1)C2=NN(CC2)C(=N)S 54 2 147947 predicted 4.61827524968535 2.59738410034795 inhibitor molregno 147947 CC1CN(N=C1c2cccc(Br)c2)C(=N)S 54 2 785751 actual 3 5.01737409606942 enhancer molregno 785751 CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N 5500 8 1685202 actual 3 8.99995656838041 enhancer molregno 1685202 CCc1nnc(N\N=C\c2c(Cl)cccc2Cl)n1N 6318 8 489057 predicted 4.35669976231624 3.11787722325714 inhibitor molregno 489057 CC1CC\C(=N/c2cc(N=[N+]=N)c(I)cc2Cl)\N1 3726 2 872063 actual 5.06 2.00043451177402 inhibitor molregno 872063 Cn1c(S)nnc1CSCc2ccc(Cl)cc2 5757 7 916215 predicted 5.06 2.99598056014194 inhibitor molregno 916215 Cn1c(S)nnc1CSCc2ccccc2Cl 5757 8 1487969 predicted 4.35309101796465 3.35221351138614 inhibitor molregno 1487969 OCC1(CO)CS\C(=N/c2ccc(F)cc2F)\N1 8976 2 320007 predicted 4.3503325334182 3.03510330489536 inhibitor chemblDrug Ladarixin C[C@@H](C(=O)NS(=O)(=O)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1 2491 8 893456 predicted 4.50175 2.56764797151588 inhibitor molregno 893456 CCCn1c(S)nnc1c2ccc(F)cc2 5062 11 776966 actual 5.283 2.00043451177402 inhibitor molregno 776966 Fc1ccc(cc1N2CCCC2)n3nnnc3S 5553 19 581710 predicted 4.52408201953293 2.78061239386993 inhibitor molregno 581710 CCNc1ccc(O)c2ncccc12 4048 2 58554 predicted 3.13452821312273 5.10724690801344 enhancer molregno 58554 COCC1=CN(NC1=O)c2ccccc2 262 2 786508 actual 6.222 2.00043451177402 inhibitor molregno 786508 CCS(=O)(=O)Nc1c([nH]c2ccccc12)C(=O)O 5246 13 160849 predicted 3.06866120787676 5.11865350829153 enhancer molregno 160849 OC[C@H]1O[C@H]([C@H](O)[C@]1(O)C#C)N2C=CC(=O)NC2=O 612 98 494626 predicted 3.35372958895767 6.07934424505814 enhancer molregno 494626 OP(=O)(O)C(C(C1SC(=S)NC1=O)c2ccccc2[N+](=O)[O-])P(=O)(O)O 3391 2 1324461 predicted 4.53433333333333 3.28185393536041 inhibitor molregno 1324461 Br.O=C(CSC1=NCCN1)c2ccccc2 8170 2 879544 actual 6.304 2.00043451177402 inhibitor molregno 879544 CCC(=O)Nc1ccc(SC#N)cc1C 5686 15 131199 predicted 4.51613772648778 3.78118505298084 inhibitor molregno 131199 Oc1ccc(CCn2ccnc2S)cc1 2164 2 854837 actual 5.921 2.00043451177402 inhibitor molregno 854837 CC1CCc2sc(cc2C1)c3oc(S)nn3 5599 22 1958892 predicted 5.033 3.60987491075517 inhibitor molregno 1958892 CN1CCNc2nc3ccccc3nc12 10798 3 1610491 predicted 3.03367464347436 6.31728868779338 enhancer molregno 1610491 C1CC(C1)c2cccc(n2)c3nc[nH]n3 9433 2 27921 predicted 4.63736599225988 3.35956775019529 inhibitor molregno 27921 Cc1nc(N)nc(N)c1c2ccccc2 1767 3 42380 predicted 4.777 3.41879314804103 inhibitor molregno 42380 Nc1nc(N)c2c3CCCc3ccc2n1 2079 2 4533 predicted 3 5.56145788733456 enhancer molregno 4533 [O-][N+](=O)c1oc(cc1)C(=O)NCCCn2ccnc2 411 2 908461 actual 3 8.99995656838041 enhancer molregno 908461 CCS(=O)(=O)c1ccc(Sc2nncn2C)c(c1)[N+](=O)[O-] 5637 7 676211 predicted 4.70131946799084 3.6598766131181 inhibitor molregno 676211 Br.Cc1ccc(cc1)c2csc(N=C(N)N)n2 1268 3 676212 predicted 4.70131946799084 3.6598766131181 inhibitor molregno 676212 Br.Cc1cccc(c1)c2csc(N=C(N)N)n2 1268 3 676237 predicted 4.70131946799084 3.6598766131181 inhibitor molregno 676237 Br.Cc1ccccc1c2csc(N=C(N)N)n2 1281 3 252988 actual 5.979 2.00043451177402 inhibitor molregno 252988 Cc1ccc(cc1)c2csc(N=C(N)N)n2 1268 13 1171084 predicted 4.56762560479536 2.55977053707111 inhibitor molregno 1171084 Cc1[nH]c2ccccc2c1\C=N\NC(=S)N 6316 5 520086 predicted 4.5585 3.05285520294965 inhibitor molregno 520086 CCn1c(nc2c(N)ncnc12)c3oc(cc3)P(=O)(O)O 3679 2 700328 predicted 3 5.68571093214762 enhancer molregno 700328 Clc1ccc(CN(CCBr)CCBr)cc1Cl 4525 7 700327 predicted 3 5.68571093214762 enhancer molregno 700327 Clc1ccc(CN(CCBr)CCBr)c(Cl)c1 4525 7 1611484 predicted 4.36369412107363 3.25395453497866 inhibitor molregno 1611484 CCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O 9455 2 737976 actual 8.155 2.00043451177402 inhibitor molregno 737976 COc1ccc(CSC2=NCCN2)cc1Br 5767 4 73311 predicted 4.363 5.25340063607539 enhancer molregno 73311 Clc1ccc(OC(=O)NN2CCCC2)cc1 2169 2 1004493 actual 7.671 2.00043451177402 inhibitor molregno 1004493 Cl.COc1ccc(CSC2=NCCN2)cc1Cl 5767 10 1004493 actual 7.671 2.00043451177402 inhibitor molregno 1004493 Cl.COc1ccc(CSC2=NCCN2)cc1Cl 5767 10 523839 predicted 3.4192932188103 5.52940854558271 enhancer molregno 523839 CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23 97 2 42142 predicted 3 5.66306875866032 enhancer molregno 42142 CCOC(=O)CNC(=O)c1ncn2C(=O)N(CCCl)N=Nc12 1669 2 19965 predicted 3.37214960585988 5.17787601483879 enhancer molregno 19965 CN1CCC(=CC1)c2ccncc2F 1617 5 1529002 predicted 4.29610648281234 3.38880603725922 inhibitor molregno 1529002 ONCCCc1c[nH]c2ccc(F)cc12 9144 3 865657 predicted 6.386 2.00043451177402 inhibitor molregno 865657 COc1ccc(c(OC)c1)c2c[nH]nc2N 5655 9 92413 predicted 4.5972 3.03040244351808 inhibitor molregno 92413 CC(N(O)C(=O)NN)c1cc2ccccc2s1 2239 2 405080 predicted 3.01998862118529 5.27397563832146 enhancer molregno 405080 COCCCc1n[n+]([O-])c2ccccc2[n+]1[O-] 3062 3 2010009 predicted 3.00228787452803 5.31449583027154 enhancer molregno 2010009 [O-][N+](=O)c1oc(cc1)C(=O)N2CC3CNCC3C2 11271 3 1055960 predicted 4.32275 3.77119917927318 inhibitor molregno 1055960 Cl.Cc1ccc2c(N=C3NCCN3)n[nH]c2c1 7104 2 1055957 predicted 4.32275 3.77119917927318 inhibitor molregno 1055957 Cl.Cc1ccc2[nH]nc(N=C3NCCN3)c2c1 7104 2 1055954 predicted 4.32275 3.58372595562617 inhibitor molregno 1055954 Cl.Cc1cccc2[nH]nc(N=C3NCCN3)c12 7104 3 729001 actual 5.567 2.00043451177402 inhibitor molregno 729001 COc1ccc(Nc2[nH]nc(N)c2C(=O)N)cc1 7050 4 299540 predicted 4.47175 2.88686594292225 inhibitor molregno 299540 CN(C)CC(=O)Nc1scnc1C(=O)Nc2nccs2 2340 2 326729 predicted 3.07487703789146 5.15973630240484 enhancer molregno 326729 CNC1=CC(=O)N2[C@@H]3O[C@H](Cn4nnc1c24)[C@@H](O)[C@H]3O 364 2 339969 predicted 4.3357485158702 3.86866313174549 inhibitor molregno 339969 CCOC(=O)C(C)Sc1nnc(s1)c2ncc([N+](=O)[O-])n2C 2616 2 340331 predicted 4.06551795189387 5.44091694448871 enhancer molregno 340331 CCOC(=O)C(C)S(=O)(=O)c1nnc(s1)c2ncc([N+](=O)[O-])n2C 2616 2 924477 actual 7.03 2.00043451177402 inhibitor molregno 924477 COc1ccc(cc1OC)C2NC(=O)CS2 6594 2 245032 predicted 4.81835602492206 4.04105864986281 inhibitor molregno 245032 CC[C@@H](CCl)NC(=O)Nc1ccc(I)cc1 674 3 245442 predicted 4.81835602492206 4.26972979937603 inhibitor molregno 245442 CC[C@H](CCl)NC(=O)Nc1ccc(I)cc1 674 6 707219 predicted 3.00505119652115 5.42163999639238 enhancer molregno 707219 Nc1nc(N)c2ncn(C[C@H]3COP(=O)(CO3)OCC(F)(F)F)c2n1 4567 6 124184 predicted 4.821 3.44800432684987 inhibitor molregno 124184 C[C@H](N)CN1CCc2cc(F)c(I)cc12 440 4 1341576 predicted 4.4095 2.65625564680972 inhibitor molregno 1341576 COc1ccc(OC\C(=C/CN)\F)cc1 8511 3 1341579 predicted 4.44317464347436 2.4515817330265 inhibitor molregno 1341579 CSc1ccc(OC\C(=C/CN)\F)cc1 8511 3 218127 predicted 3 5.10756394985103 enhancer molregno 218127 CCOn1c(C)nc2ccc(C)cc12 464 2 219066 predicted 3 5.10756394985103 enhancer molregno 219066 CCOn1c(C)nc2c(C)cccc12 464 2 1513312 predicted 4.29108404166767 3.45417996843772 inhibitor molregno 1513312 CNC(=O)N\C=C\c1ccccc1OC 9067 3 550391 predicted 4.60411746434743 4.58107707477788 both molregno 550391 Cl.CN(C)CCC(=O)c1cccc(c1)[N+](=O)[O-] 3005 4 1108611 actual 3 6.06069784035361 enhancer molregno 1108611 CC1CN(CC(C)O1)C(=O)c2ccc(s2)[N+](=O)[O-] 7263 2 920033 actual 3 5.15806815492241 enhancer molregno 920033 CCCC1Cc2c(CO1)sc(N)c2C#N 6479 9 1122858 predicted 4.332 2.00043451177402 inhibitor molregno 1122858 CCC(c1c[nH]cn1)c2cscc2C.OC(=O)\C=C\C(=O)O 2065 3 1122834 predicted 4.332 2.00043451177402 inhibitor molregno 1122834 CCc1cscc1C(C)c2c[nH]cn2.OC(=O)\C=C\C(=O)O 2065 4 85194 predicted 4.3774361150724 5.05595291651169 enhancer molregno 85194 Sc1nccn1CCCCc2cccs2 257 3 1034345 predicted 5.371 2.00043451177402 inhibitor molregno 1034345 CC1(C)Cc2nc3[nH]nc(N)c3cc2CO1 7074 1 55769 predicted 4.354 2.7738422246604 inhibitor molregno 55769 COc1ccc(Cc2c(N)n[nH]c2N)cc1 1797 2 390403 actual 3 8.99995656838041 enhancer molregno 390403 COc1ccc(Cc2nnc(S)n2N)cc1OC 2956 14 580371 predicted 4.36464550488323 2.2984175135099 inhibitor molregno 580371 COc1ccc(CCC2=NNC(=S)N2N)cc1 4063 2 867636 predicted 7.336 2.00043451177402 inhibitor molregno 867636 CNc1nnc(s1)c2cccc(c2)N(C)C 5277 16 741359 predicted 4.47219291073873 2.91209595157923 inhibitor molregno 741359 CC(Cc1nnc(S)n1N)c2ccccc2 6654 12 2091875 predicted 4.02525 5.07126057417171 enhancer molregno 2091875 NC1=Nc2[nH]c(SCCN3CCCC3=O)nc2C(=O)N1 11632 2 1542012 predicted 3.29925789473684 5.58421204888417 enhancer molregno 1542012 Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3=C)c2n1 2223 2 1223246 predicted 4.7949837453751 3.36435986230893 inhibitor molregno 1223246 C[S+](=O)([O-])N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 2701 4 1063214 predicted 3.14863033140521 5.10898981933447 enhancer drug METHYL SYRINGATE COC(=O)c1cc(OC)c(OC)c(OC)c1 3415 2 705638 actual 6.076 2.00043451177402 inhibitor molregno 705638 C[C@H](N)CN1CCc2ccc(Br)cc12.OC(=O)\C=C\C(=O)O 440 2 729963 actual 3 5.10473535052001 enhancer molregno 729963 Cl.CCCOc1ccc(Br)cc1CSC(=N)N 4957 19 61021 predicted 4.35860400655506 2.62251213913855 inhibitor molregno 61021 Brc1ccc(NC(=S)NCN2CCOCC2)nc1 2 3 890485 predicted 6.123 2.00043451177402 inhibitor molregno 890485 Cl.CCN1C(=O)N(CC)c2cc(N)ccc12 5142 12 790799 predicted 5.397 2.00043451177402 inhibitor molregno 790799 NC(=O)c1cc(N)ccc1N2CCCC2 5118 15 1111841 actual 5.687 2.00043451177402 inhibitor molregno 1111841 CCS(=O)(=O)N1CCN=C1SCc2cccnc2 7324 2 1337178 predicted 3.09247838511156 5.03567524621178 enhancer molregno 1337178 Cc1c[nH]c2ncnc(N3CC[C@H](N)C3)c12 4323 2 1384390 predicted 4.49225 4.22869278454962 inhibitor molregno 1384390 N[S+]([O-])c1nc(N)nc2c1ccn2[C@@H]3C[C@@H](O)[C@H](CO)O3 1131 2 604818 predicted 3.82275 5.47530081072038 enhancer molregno 604818 NSc1nc(N)cc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O 67 2 607612 predicted 4.4645 3.5416709414847 inhibitor molregno 607612 Nc1nc(CO)nc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O 67 3 319524 predicted 4.88883868422123 3.0018107815552 inhibitor molregno 319524 Nc1nc(N)nc(NCCc2ccc(cc2)S(=O)(=O)N)n1 2462 4 994830 predicted 4.36301929158489 3.34608543394483 inhibitor molregno 994830 CCN(CCC(=O)O)c1ccccc1 6641 4 1424608 predicted 3.01992367323092 5.39674705048304 enhancer molregno 1424608 NP(=O)(OCc1ccc(cc1)[N+](=O)[O-])N(CCBr)CCBr 8773 3 1082072 actual 3 8.99995656838041 enhancer molregno 1082072 Cn1ncc(Br)c1C(=O)NC2CCCCC2 7272 2 547928 predicted 4.46425033481417 2.57923031140419 inhibitor molregno 547928 Br.CCC(=O)CN1C(=N)OC2=C1CCCC2 479 2 547928 predicted 4.46425033481417 2.57923031140419 inhibitor molregno 547928 Br.CCC(=O)CN1C(=N)OC2=C1CCCC2 479 2 811128 actual 5.239 2.00043451177402 inhibitor molregno 811128 CC(C)NS(=O)(=O)c1ccc2CCNc2c1 6677 2 876722 actual 3 5.0871501757189 enhancer molregno 876722 CNC(=O)c1c(N)sc2CCCCCc12 2921 18 832901 actual 3 5.14017870316504 enhancer molregno 832901 CSc1cccc(NC(=NCCCO)S)c1 6037 2 1752988 predicted 3.17814149951556 5.07883136595942 enhancer molregno 1752988 Cl.C(\N=C\1/CCCCCN1)c2cccs2 9757 2 795841 predicted 3.3978 5.55315481472694 enhancer molregno 795841 C[N+](C)(C)CC(=O)N\N=C\c1ccncc1 6267 2 795841 predicted 3.3978 5.55315481472694 enhancer molregno 795841 C[N+](C)(C)CC(=O)N\N=C\c1ccncc1 6267 2 795841 predicted 3.3978 5.55315481472694 enhancer molregno 795841 C[N+](C)(C)CC(=O)N\N=C\c1ccncc1 6267 2 2079603 predicted 4.28361867497402 2.65511921587276 inhibitor molregno 2079603 C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(NO)nc(N)nc23 67 2 1739377 predicted 3.82275 5.22020494389534 enhancer molregno 1739377 CNc1nc2C(=O)NC(=Nc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N 364 2 211730 predicted 4.733 3.69289624443993 inhibitor molregno 211730 CN1CCN(CC1)c2cccc(N)c2 788 4 212043 actual 5.417 2.00043451177402 inhibitor molregno 212043 CN1CCN(CC1)c2ccc(N)cc2 764 18 2052652 predicted 4.3714837453751 2.67994812698462 inhibitor molregno 2052652 CC1(C)C[C@]2(O)C[C@H]([C@@H]3CNC(=[N+]23)N1)C(=O)[O-] 11365 2 449338 predicted 3.04809763282606 5.12945433058853 enhancer drug TETRODOTOXIN NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO 611 12 995949 predicted 3.08325179096277 5.34855577097445 enhancer molregno 995949 OCC1(O)[C@@H]2O[C@@]3(O)OC1[C@@H]4[C@@H](O)NC(=N)N[C@]4(C2O)[C@@H]3O 611 3 117867 predicted 4.45485113931466 3.46905278008205 inhibitor molregno 117867 CCCOc1nsnc1C2=CCCN(C)C2.OC(=O)C(=O)O 814 4 240797 predicted 3 5.51431655679515 enhancer molregno 240797 CN1C=NC2C1N=CN=C2NC3CCCC3 353 2 799937 actual 7.577 2.00043451177402 inhibitor molregno 799937 Cl.COc1cc(C)c(N)cc1C(C)C 6403 7 799937 actual 7.577 2.00043451177402 inhibitor molregno 799937 Cl.COc1cc(C)c(N)cc1C(C)C 6403 7 618331 predicted 4.61146017414851 3.15946827556039 inhibitor molregno 618331 CCC(Cc1ccc(SC)cc1)NO 4290 4 618192 predicted 4.61146017414851 3.15946827556039 inhibitor molregno 618192 CCSc1ccc(CC(C)NO)cc1 4290 3 194736 predicted 3.22925239903757 5.34257915664921 enhancer molregno 194736 [Cl-].Cn1c(C[N+](C)(CCCl)CCCl)ccc1[N+](=O)[O-] 1719 3 194063 predicted 3.22925239903757 5.34257915664921 enhancer molregno 194063 [Cl-].Cn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-] 1704 3 2095907 predicted 3.41010190045919 5.4434986445143 enhancer molregno 2095907 CCCCCCCSc1nc(O)cc(O)n1 11682 2 1565524 predicted 3.28709216025897 6.21948531211049 enhancer molregno 1565524 CCOP(=O)(NC(C)C)Oc1cc(C)c(cn1)[N+](=O)[O-] 9233 2 760683 actual 5.263 2.00043451177402 inhibitor molregno 760683 CC(C)(C)OC(=O)NCc1nnc(S)n1C2CC2 6915 6 1064770 predicted 3.10338501006463 5.48333457345698 enhancer drug CARBOVIR-TRIPHOSPHATE NC1=NC2=C(NCN2[C@@H]3C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C3)C(=O)N1 3248 2 15394 predicted 3.11288082861522 5.01013617329928 enhancer molregno 15394 C(CCCc1nnn[nH]1)CCCn2ccnc2 1264 2 191739 predicted 4.37611071232006 3.26652579299909 inhibitor molregno 191739 Cl.Cl.COc1cc(CNC(=N)N)cc(CNC(=N)N)c1 843 8 355257 predicted 3 5.184732933597 enhancer molregno 355257 C[N+](C)(C)CCOc1ccccc1 2731 2 1622624 predicted 4.33635710502377 3.99645630551353 inhibitor molregno 1622624 [I-].C[n+]1ccn(CCC(C)(C)C)c1\C=N\O 9503 3 2076647 predicted 4.49568540705996 2.70754097621688 inhibitor molregno 2076647 C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O 1056 3 1416936 predicted 3.5936146631799 5.37486141543076 enhancer molregno 1416936 CC1=NC(C)(C)CC2CCC(O)C12 8674 2 55995 predicted 3.02653701271522 5.39567984549569 enhancer molregno 55995 [Br-].C=CCN1CC[N+]2(CCCC2)CC1 968 2 377235 predicted 3.97020638372774 5.05186983525416 both molregno 377235 N[C@@H](CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N[C@H]1CN[C@@H](C1)C(=O)N 812 4 1755826 predicted 3 5.04414973385608 enhancer molregno 1755826 CCN(CC)C(=O)N[C@H]1CC[C@@H]1N(C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O 9771 2 1625480 predicted 4.34197766210437 3.28788686170672 inhibitor molregno 1625480 Cl.CCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO 9518 3 243574 predicted 4.32996681376756 3.56887951153242 inhibitor molregno 243574 NC(CCCN=C(N)N)C(=O)N1CCCCC1 1396 3 164191 predicted 3.17271236633351 5.23943104129525 enhancer molregno 164191 COC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 812 3 164282 predicted 3.16218345624794 5.23943104129525 enhancer molregno 164282 CN([C@@H](CCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 2 163682 predicted 3.16218345624794 5.23943104129525 enhancer molregno 163682 NCCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 2 410135 predicted 4.28068329653271 2.96035208854873 inhibitor molregno 410135 OC(=O)c1cc2C(=O)c3ccsc3C(=O)c2s1 3086 6 1740780 predicted 4.71856714551855 2.58167364730559 inhibitor molregno 1740780 Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1NCC=C 9705 2 1172967 predicted 4.29475 3.51485430899197 inhibitor molregno 1172967 [O-][N+](=O)c1oc(cc1)C(=O)Nc2ccc(F)c(Cl)c2 2437 2 804685 actual 3 5.05217801166507 enhancer molregno 804685 [O-][N+](=O)c1c(Nc2ccccn2)cc(Cl)c3nonc13 4893 50 116980 predicted 4.3573485109269 2.92897431945722 inhibitor molregno 116980 OC(=O)c1cc(C(=O)O)c2cc(I)ccc2n1 360 2 117632 predicted 4.3573485109269 2.71608158260664 inhibitor molregno 117632 OC(=O)c1cc(C(=O)O)c2c(I)cccc2n1 360 2 991684 actual 3 5.03476210625921 enhancer molregno 991684 O=C1c2ccccc2C(=O)c3[nH]cnc13 5856 16 521676 predicted 4.37906581528852 4.32835714885606 inhibitor molregno 521676 Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3ccc(cc3)[N+](=O)[O-] 3570 3 1295747 actual 3 5.36797678529459 enhancer molregno 1295747 Brc1oc(\C=N\NC(=O)c2cccnc2)cc1Br 4865 24 591117 predicted 4.33425 2.4881918919073 inhibitor molregno 591117 FC(F)(F)Oc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(Br)s2 4178 2 825638 actual 3 6.38021124171161 enhancer molregno 825638 Brc1cc2[nH]cnc2c3ccccc13 5665 16 289404 predicted 3.03440337347639 5.88867839835956 enhancer molregno 289404 Oc1nnc(c2ccccc2)c3ncc(Br)n13 2092 6 309229 predicted 3.04209330434296 5.0939724990378 enhancer molregno 309229 CSc1nn(c(N)c1I)c2c(Cl)cc(cc2Cl)C(F)(F)F 2407 17 99361 predicted 3.42433594742083 7.0873501861693 enhancer molregno 99361 OC(=O)Cc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O 614 8 1162591 predicted 3.03747866472242 5.31954452402658 enhancer molregno 1162591 Oc1ccccc1C(=O)Nc2ncc(C#N)s2 4622 3 22904 predicted 3.08420254599444 5.12548584741273 enhancer molregno 22904 [O-][N+](=O)c1ccc(OC(=O)c2cnccn2)cc1 2074 3 1227993 predicted 3.15618316675891 5.35452644280565 enhancer molregno 1227993 [O-][N+](=O)c1ccccc1C=C2C(=O)NC(=O)NC2=O 7748 8 845086 actual 7.982 2.00043451177402 inhibitor molregno 845086 Sc1oc(nn1)c2ccc3ccccc3n2 5721 9 310713 predicted 3.07405371641484 5.18710550792486 enhancer molregno 310713 N#Cc1cccc(c1)n2nnc(n2)c3c[nH]cn3 2419 2 310699 predicted 3.10798904829122 5.07969964199788 enhancer molregno 310699 N#Cc1cccc(c1)n2nnc(n2)c3ncc[nH]3 2419 2 832015 predicted 4.48985623551787 2.86745258392967 inhibitor molregno 832015 OC(=O)c1oc(cc1)c2cccc(c2)[N+](=O)[O-] 6784 6 245428 predicted 3 5.79107502114975 enhancer molregno 245428 OC(=O)C(=O)c1c(O)c(O)nc2ccccc12 2097 12 708438 predicted 4.68756581162065 4.45237748555097 both molregno 708438 [O-][N+](=O)c1oc(\C=C\C(=O)c2occc2)cc1 4580 2 1290218 predicted 4.43082173602064 2.55035038624373 inhibitor molregno 1290218 COc1ccc(cc1)\N=C\2/SSC3=C2SSC3=S 8299 2 168940 predicted 4.34398080332294 3.07748757743664 inhibitor molregno 168940 Nc1nc(N)c2[nH]c(nc2n1)c3c(Cl)cccc3Cl 62 3 1740839 predicted 4.74158093804904 2.94764374224669 inhibitor molregno 1740839 ClCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 9708 2 174275 predicted 4.45075066962833 2.00043451177402 inhibitor molregno 174275 ONC(=O)C1COC(=N1)c2ccc(OC(F)(F)F)c(Cl)c2 1047 2 1098203 actual 3 5.0871501757189 enhancer molregno 1098203 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2cnc(NC(=O)CCl)s2 7332 5 890682 actual 4.92 2.00043451177402 inhibitor molregno 890682 Cn1c(S)nnc1c2sc3ccccc3c2Cl 5177 17 2083277 predicted 5.69475 3.09707507092716 inhibitor molregno 2083277 CCOC(=O)c1nc2cc(ccc2s1)C(F)(F)F 11543 3 856100 predicted 4.00460179784535 5.48443376206728 enhancer molregno 856100 Oc1ccc2c(ccc3[nH]cnc23)c1 4946 6 966392 predicted 4.01535576476155 5.43041778603392 enhancer molregno 966392 Oc1ccc2ccc3[nH]cnc3c2c1 4946 5 770394 actual 6.809 2.00043451177402 inhibitor molregno 770394 Nc1ccc2oc(nc2c1)c3cccs3 5260 15 1843234 predicted 5.221 3.66741089100982 inhibitor molregno 1843234 COc1snc2cc(cnc12)c3ccsc3 10076 2 1501499 predicted 4.83088625045526 2.5251172076486 inhibitor molregno 1501499 [O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccc[nH]3 2989 2 272081 predicted 3 5.30461171018841 enhancer molregno 272081 Nc1ccc2nc3cc(nn3c(O)c2c1)C(=O)O 1172 2 1141462 predicted 3 5.22585634374905 enhancer molregno 1141462 [O-][N+](=O)c1ccc(cc1)C2=NN=C(CC#N)OC2 7450 5 881946 actual 3 5.15806815492241 enhancer molregno 881946 Oc1cccc(Nc2c(cncc2[N+](=O)[O-])[N+](=O)[O-])c1 5823 15 1026772 actual 3 5.21260809288144 enhancer molregno 1026772 Cc1csc(NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])n1 6076 13 702123 predicted 4.13815659777542 5.26139932417039 enhancer molregno 702123 NS(=O)(=O)C1=CN(C=CC1=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-] 4543 5 968004 actual 3 5.19426522798427 enhancer molregno 968004 Cn1nc(nc1Sc2nnnn2c3ccc(cc3)C(=O)O)[N+](=O)[O-] 5292 6 19344 actual 3 5.20341438626692 enhancer drug MENADIONE CC1=CC(=O)c2ccccc2C1=O 302 83 475039 predicted 3.0703974396458 5.46269106891975 enhancer molregno 475039 NC1=NC(=O)\C(=C\2/CCNC(=O)c3[nH]c(Br)c(Br)c23)\N1 3652 2 908446 actual 4.852 2.00043451177402 inhibitor molregno 908446 Cl.COc1ccc(Br)cc1c2nc(CCl)cs2 5086 13 1010841 actual 7.486 2.00043451177402 inhibitor molregno 1010841 Brc1ccc2N(CSC3=NCCS3)C(=O)Oc2c1 5175 16 1092408 actual 5.094 2.00043451177402 inhibitor molregno 1092408 NS(=O)(=O)c1ccc(NNC(=O)c2oc(Br)cc2)c(c1)[N+](=O)[O-] 7261 6 393801 predicted 4.30225 3.27750922787503 inhibitor molregno 393801 OCCn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc12 2983 2 743326 actual 5.238 2.00043451177402 inhibitor molregno 743326 COc1ccc2cc(CCl)c(Cl)nc2c1 6435 6 1740833 predicted 4.63555935314885 3.17559823120386 inhibitor molregno 1740833 CCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 9708 2 1117742 predicted 4.40704893725009 3.47746404623088 inhibitor molregno 1117742 CCOC(=O)NC1(Oc2ccc(Cl)cc2O1)C(Cl)(Cl)Cl 7398 2 1701674 predicted 4.69244118844257 3.43367323423082 inhibitor molregno 1701674 Cc1onc(c1)\N=C\c2cc(Cl)ccc2O 5822 4 1080699 actual 5.765 2.00043451177402 inhibitor molregno 1080699 Nc1ccc(NC(=O)c2occc2)c(Cl)c1 5259 2 598783 predicted 4.73550066962833 2.82067332560472 inhibitor molregno 598783 Nc1nc(c(CC(=O)O)s1)c2ccc(Cl)cc2 4210 2 102319 predicted 4.60094042214236 2.79682200874496 inhibitor molregno 102319 CCN1C(=O)c2ccc(Cl)cc2n3c(S)nnc13 1689 2 1007662 actual 3 8.99995656838041 enhancer molregno 1007662 NC1=NC(=N)N2NC(=CSC2=N1)c3ccc(F)cc3 5287 15 590220 predicted 4.63008187539524 2.8452023533905 inhibitor molregno 590220 Nc1nccc(Nc2ccc3[nH]nc(I)c3c2)n1 4182 2 128612 predicted 4.30534129362532 3.33232802694581 inhibitor molregno 128612 NC1=Nc2cccc3cccc(N1)c23 1681 10 273983 predicted 5.06687558521285 3.22307185256375 inhibitor molregno 273983 Nc1ccc2[nH]c3cnccc3c2c1 191 17 1322226 predicted 4.428 3.92005663098239 inhibitor molregno 1322226 Cc1ccc2[nH]c3NC(=O)NC(=O)c3c2c1 8318 2 1277589 predicted 3.04547846901999 5.35358462315775 enhancer molregno 1277589 [O-][N+](=O)c1ccc(cc1)C(=O)Cn2cccn2 8034 4 734080 actual 3 5.30756086282294 enhancer molregno 734080 Cc1cccc(NC(=O)c2oc(cc2)[N+](=O)[O-])n1 2437 15 1678657 actual 6.599 2.00043451177402 inhibitor molregno 1678657 Cc1csc(n1)\C(=N\OC(=O)c2occc2)\C(=O)N 5761 8 591985 actual 3 5.2498774732166 enhancer molregno 591985 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2 1648 4 833087 actual 7.46 2.00043451177402 inhibitor molregno 833087 COc1ccc2[nH]c3c(S)ncnc3c2c1 3092 16 972714 actual 3 5.90799732148669 enhancer molregno 972714 Cc1nc(cs1)c2cc(C#N)c(O)nc2C 5619 3 1021713 predicted 5.23961084223053 3.04403080361448 inhibitor molregno 1021713 Cc1ccc2[nH]c3c(S)ncnc3c2c1 191 19 20003 predicted 4.41710694811363 4.68723446800599 both molregno 20003 NC(=S)c1cccc(n1)c2ccccn2 1014 4 346409 predicted 3.99370700446574 5.05734839057268 enhancer molregno 346409 Nc1ccc2c(c[nH]c2c1)c3cncs3 455 2 519508 predicted 3.00215631277766 5.07297501671962 enhancer molregno 519508 [O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccccn2)cc1 3752 8 1003601 actual 3 5.05217801166507 enhancer molregno 1003601 NS(=O)(=O)c1ccc(Nc2c(cncc2[N+](=O)[O-])[N+](=O)[O-])cc1 6378 9 749616 predicted 4.78979173054392 3.15815258009287 inhibitor molregno 749616 NS(=O)(=O)c1ccc(cc1)N=Nc2nc3c(O)nc(O)nc3[nH]2 5391 8 1945433 predicted 3.28729645070066 6.05038092245518 enhancer molregno 1945433 CCC1(C=CC(=O)C(=C1)C#N)C#C 10745 2 1687240 actual 3 5.15806815492241 enhancer molregno 1687240 O\N=C\c1ccc2ccccc2c1 849 8 1701024 actual 5.19 2.00043451177402 inhibitor molregno 1701024 O\N=C/c1oc(cc1)c2ccccc2 5688 11 1574859 predicted 3.03085571517285 5.18044147431541 enhancer molregno 1574859 OCc1oc2c(c1)[nH]c3ccccc23 8348 5 173197 predicted 3.18575709805827 5.16526012633258 enhancer molregno 173197 CSc1cc(c2cccnc2)c(s1)C(=O)O 1893 2 147531 predicted 3.09256714551854 5.00077912211367 enhancer molregno 147531 COC(=O)c1cc2NC(=O)C(=O)Oc2c(OC)c1 1256 2 2069399 predicted 3.40026869525697 5.02229636679021 enhancer molregno 2069399 NCCNC(=O)C1=Cc2cc(Cl)cc(Br)c2OC1=O.OC(=O)C(F)(F)F 11424 2 427530 predicted 5.07425 3.6344964271303 inhibitor molregno 427530 Cc1ccc2cc(Br)c(cc2c1)C(F)(F)P(=O)(O)O 706 3 952894 predicted 6.795 2.00043451177402 inhibitor molregno 952894 NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1 5222 13 952894 predicted 6.795 2.00043451177402 inhibitor molregno 952894 NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1 5222 13 952894 predicted 6.795 2.00043451177402 inhibitor molregno 952894 NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1 5222 13 1839822 predicted 4.96576022600963 3.46086072402972 inhibitor molregno 1839822 C[C@@H](Nc1ncnc2sc(Br)cc12)c3cccs3 10064 2 160308 predicted 4.53678270220856 4.06733193524887 inhibitor molregno 160308 CN1C(=O)Nc2c(cnn2c3ccc(Br)cc3)C1=N 1370 2 165162 predicted 4.53460023895717 2.70025561599324 inhibitor molregno 165162 Oc1[nH]c(Nc2cccc(CBr)c2)nc3ncnc13 1345 3 749440 predicted 4.30008529144874 4.97721693435655 both molregno 749440 Cc1cc(O)nc(SCc2nc3ncccn3c2Br)n1 5389 11 1423521 predicted 3 5.30477563016668 enhancer molregno 1423521 Cc1nn(C)c([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)c1[N+]#N 8749 2 1686131 predicted 6.371 2.00043451177402 inhibitor molregno 1686131 Clc1ccc(N\N=C\c2cccnc2)cc1 5065 21 165758 predicted 4.52175 2.99692324142968 inhibitor molregno 165758 Oc1[nH]c(Nc2cccc(CCl)c2)nc3ncnc13 1345 3 381809 predicted 4.645 3.51064001597658 inhibitor molregno 381809 Clc1ccc(CSc2ccncc2)cc1 2888 6 194043 predicted 3.44558304939571 5.68826857948876 enhancer molregno 194043 N.OP(=O)(O)C(F)(F)c1ccc2c(cccc2c1)C(F)(F)P(=O)(O)O 706 3 194043 predicted 3.44558304939571 5.68826857948876 enhancer molregno 194043 N.OP(=O)(O)C(F)(F)c1ccc2c(cccc2c1)C(F)(F)P(=O)(O)O 706 3 193479 predicted 3.43992546474279 5.68826857948876 enhancer molregno 193479 N.OP(=O)(O)C(F)(F)c1ccc2cccc(c2c1)C(F)(F)P(=O)(O)O 706 3 193413 predicted 3.44558304939571 5.68826857948876 enhancer molregno 193413 N.OP(=O)(O)C(F)(F)c1cc(c2ccccc2c1)C(F)(F)P(=O)(O)O 706 3 193413 predicted 3.44558304939571 5.68826857948876 enhancer molregno 193413 N.OP(=O)(O)C(F)(F)c1cc(c2ccccc2c1)C(F)(F)P(=O)(O)O 706 3 193410 predicted 3.43992546474279 5.68826857948876 enhancer molregno 193410 N.OP(=O)(O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O 706 3 194014 predicted 3.44558304939571 5.68826857948876 enhancer molregno 194014 N.OP(=O)(O)C(F)(F)c1ccc2cc(ccc2c1)C(F)(F)P(=O)(O)O 706 3 193411 predicted 3.44558304939571 5.68826857948876 enhancer molregno 193411 N.OP(=O)(O)C(F)(F)c1cccc2c(cccc12)C(F)(F)P(=O)(O)O 706 3 193411 predicted 3.44558304939571 5.68826857948876 enhancer molregno 193411 N.OP(=O)(O)C(F)(F)c1cccc2c(cccc12)C(F)(F)P(=O)(O)O 706 3 642760 predicted 3.40597995682528 5.68826857948876 enhancer molregno 642760 OP(=O)(O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O 706 2 320823 predicted 4.3295 2.75008070368453 inhibitor molregno 320823 NC(=N)NC(=O)c1oc(cc1)c2ccccc2F 2497 3 425081 predicted 4.39364585585493 2.89197013883537 inhibitor molregno 425081 NC(=O)Nc1sc(cc1C(=O)N)c2ccc(F)cc2 3279 262 1366421 predicted 4.55114805086087 2.59929922518693 inhibitor molregno 1366421 O=C1CCNC(=O)c2[nH]c3ccccc3c12 8138 2 2073200 predicted 4.32943540705996 2.8793806874541 inhibitor molregno 2073200 Nc1ccc(O)c(c1)c2cc(ccn2)C(=O)O 11456 2 750503 predicted 3.01867424090287 5.01682320495519 enhancer molregno 750503 OS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2 5732 2 1844562 predicted 3 5.01963329771238 enhancer molregno 1844562 COC(=O)[C@@H]1CSC(=N1)c2nc3ccc(O)cc3s2 10078 116 1844561 predicted 3 5.01963329771238 enhancer molregno 1844561 COC(=O)[C@H]1CSC(=N1)c2nc3ccc(O)cc3s2 10078 116 853922 actual 3 5.57540779655652 enhancer molregno 853922 Cc1ccccc1NC(=O)c2oc(cc2)[N+](=O)[O-] 2437 10 950336 actual 3 5.45425837176016 enhancer molregno 950336 OC1=C(C(=O)N2CCCc3cccc1c23)[N+](=O)[O-] 5792 7 855492 actual 4.816 2.00043451177402 inhibitor molregno 855492 Cc1ccc(cc1)S(=O)(=O)c2ccc(cn2)[N+](=O)[O-] 5764 27 356545 actual 6.3 2.00043451177402 inhibitor molregno 356545 COc1ccc(c(n1)S(=O)(=O)c2ccccc2)[N+](=O)[O-] 1311 33 427806 predicted 4.6135 2.40527307340261 inhibitor molregno 427806 CCc1nc(c2occc2)c3sccc3n1 3300 3 427757 predicted 4.6135 2.87431821832419 inhibitor molregno 427757 CCc1nc(c2cocc2)c3sccc3n1 3299 3 866386 actual 6.235 2.00043451177402 inhibitor molregno 866386 O=C(NC1=NCCS1)c2csc3ccccc23 5316 20 930015 actual 5.661 2.00043451177402 inhibitor molregno 930015 CCN1\C(=C/2\SC(=S)NC2=O)\Sc3ccccc13 6131 6 952714 predicted 6.634 2.00043451177402 inhibitor molregno 952714 Nc1cccc(c1)c2cn3cccnc3n2 6429 8 527111 predicted 4.31834072128328 2.78951222354789 inhibitor molregno 527111 Nc1nc(N)c2c(ccc3ccccc23)n1 161 6 1293656 predicted 4.29225 3.25755785507669 inhibitor molregno 1293656 Nc1cc2nc(cn2cn1)c3ccccc3 6429 10 22209 predicted 5.51175 2.61217471812514 inhibitor molregno 22209 Nc1ccc2ccc3ccc(N)nc3c2n1 161 2 256996 predicted 3.12282823799132 5.03087694537552 enhancer molregno 256996 Cc1cc(cc2ccc(O)nc12)n3cnnc3 1443 2 2081344 predicted 4.65311334451422 3.23010892808181 inhibitor molregno 2081344 OC(=O)c1ccnc(N\N=C\c2ccccc2O)n1 11525 2 519411 actual 3 5 enhancer molregno 519411 [O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccccc2)cc1 3752 26 1687365 actual 3 4.98262590393058 enhancer molregno 1687365 Cc1ccc(cn1)C(=O)N\N=C/c2oc(cc2)[N+](=O)[O-] 3101 19 866344 predicted 4.95060491492665 2.22332591081724 inhibitor molregno 866344 ONc1nc(\C=C(/O)\c2ccccc2)c(O)nc1N=O 5898 18 1007300 actual 3 5.05217801166507 enhancer molregno 1007300 Cc1cc(C)n(n1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] 7385 3 1748799 predicted 4.31243759108725 4.08186229016345 inhibitor molregno 1748799 N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2 6285 2 1748799 predicted 4.31243759108725 4.08186229016345 inhibitor molregno 1748799 N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2 6285 2 1748799 predicted 4.31243759108725 4.08186229016345 inhibitor molregno 1748799 N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2 6285 2 1748794 predicted 3.13918759108725 4.98133642518498 enhancer molregno 1748794 N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2cccnc2 6285 2 832561 actual 3 5.10473535052001 enhancer molregno 832561 NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2 6285 9 832561 actual 3 5.10473535052001 enhancer molregno 832561 NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2 6285 9 832561 actual 3 5.10473535052001 enhancer molregno 832561 NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2 6285 9 136797 predicted 4.63905487595942 2.90633600403326 inhibitor molregno 136797 CSc1nc(O)c2[nH]c(nc2n1)c3ccccc3 76 2 1569962 predicted 4.289 2.82915116448817 inhibitor molregno 1569962 Cc1ccc(cc1)c2cnn3C(=O)NC(=S)Nc23 9275 2 295396 predicted 5.18301152808941 2.0562084169756 inhibitor molregno 295396 Oc1nc(SCc2ccccc2)c3[nH]cnc3n1 1752 2 956669 actual 7.126 2.00043451177402 inhibitor molregno 956669 CCSC1=NSC2=NC(=O)\C(=C/c3cccs3)\C(=N)N12 4705 14 1685626 predicted 6.27210841407085 2.55959600300632 inhibitor molregno 1685626 N(\N=C\c1cccs1)c2nc3ccccc3[nH]2 3950 25 394476 predicted 4.4843581179503 3.00352173949336 inhibitor molregno 394476 Nc1nc2cc(NC(=N)c3cccs3)ccc2s1 2989 3 1739032 predicted 5.34100850954476 3.4928464681267 inhibitor molregno 1739032 O=C(Nc1ccccc1)Nc2ncnc3[nH]cnc23 9676 2 568491 predicted 4.4589418038272 2.33125511922306 inhibitor molregno 568491 OC(=O)\C(=C\C(=O)c1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1)\O 3993 2 570725 predicted 3.23695549708373 5.15698897434672 enhancer molregno 570725 Nc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1 3995 4 165135 predicted 4.36452365565749 2.92836037006966 inhibitor molregno 165135 Oc1[nH]c(Nc2cccc(CN=[N+]=[N-])c2)nc3ncnc13 1345 3 476115 predicted 4.91050054787772 2.87633478004371 inhibitor molregno 476115 Oc1ccc(c(O)c1)c2ccccc2 3426 4 2089913 predicted 4.45225957407452 2.89968262851388 inhibitor molregno 2089913 Oc1cccc(c1)c2cccc(O)c2 4367 2 117021 predicted 4.32781025203517 2.91086634515476 inhibitor molregno 117021 Oc1ccc(cc1)c2ccc(O)cc2 1598 5 934706 actual 3 5.57540779655652 enhancer molregno 934706 COc1ccc2cc(ccc2c1)C(=O)O 3285 6 248027 predicted 4.62310468824092 2.33452729482085 inhibitor molregno 248027 Oc1ccc(Oc2ccc(O)cc2)cc1 1457 2 961914 predicted 5.216 2.00043451177402 inhibitor molregno 961914 Oc1ccc(O)c(c1)S(=O)(=O)c2ccccc2 6739 11 1078909 predicted 3.15278491229497 5.10633130520189 enhancer molregno 1078909 BrCCC(=O)Nc1cccc2cccnc12 7227 2 865149 predicted 5.02339786692453 2.46448362632587 inhibitor molregno 865149 Brc1ccc(s1)C(=O)Nc2nc3CCCCc3s2 4943 30 2079161 predicted 4.42174976231624 3.25521589412559 inhibitor molregno 2079161 CNc1nc2ccc(C)cc2n3c(Br)cnc13 11508 3 2079162 predicted 4.38294976231624 2.20122057049971 inhibitor molregno 2079162 CNc1nc2cc(C)ccc2n3c(Br)cnc13 11508 3 875830 predicted 4.33462404440455 3.05968692038804 inhibitor molregno 875830 Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O 4873 5 728375 predicted 4.64407096329982 2.30583660316182 inhibitor molregno 728375 NS(=O)(=O)c1ccc(NC(=NNC(=O)c2oc(Br)cc2)S)cc1 5222 7 1175554 predicted 4.3465191910059 3.17712517084738 inhibitor molregno 1175554 Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c2ccc(Br)cc2 7637 5 1685550 actual 3 5.23113882538659 enhancer molregno 1685550 C\C(=N/NC(=O)c1ccc(Br)cc1)\Cn2cnc(n2)[N+](=O)[O-] 4853 6 2083290 predicted 4.3605 3.23598621844757 inhibitor molregno 2083290 Clc1ccc2sc(nc2c1)C(=O)N3CCSCC3 11544 3 911452 actual 5.775 2.00043451177402 inhibitor molregno 911452 Cl.FC(F)Sc1ccc(NC(=O)CN2C=CSC2=N)cc1 5051 9 2077744 predicted 4.51949984212942 3.68420717824047 inhibitor molregno 2077744 CCOC(=O)C(C=O)c1ccc(cc1)C(F)(F)F 11493 4 2091381 predicted 5.08852885277882 4.18753682817667 inhibitor molregno 2091381 FC(F)(F)C(F)(F)C(=O)CSCCc1ccccc1 11627 4 1057138 predicted 5.049 2.8398061384861 inhibitor molregno 1057138 Nc1cccc(c1)c2ccccc2 5936 2 16238 predicted 4.35268166958893 3.35393658275803 inhibitor molregno 16238 Nc1ccc2[nH]c3ccc(N)cc3c2c1 191 3 916126 actual 6.293 2.00043451177402 inhibitor molregno 916126 Nc1cc(ccc1Nc2ccccc2)[N+](=O)[O-] 5536 13 321033 predicted 5.01975 3.29558580621781 inhibitor molregno 321033 NC(=N)NC(=O)c1oc(cc1)c2ccccc2 2497 3 1177928 predicted 3.95376523367448 5.20999024973452 enhancer molregno 1177928 NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2 7643 3 1277590 predicted 3.04547846901999 5.19672662916568 enhancer molregno 1277590 Cc1ccnn1CC(=O)c2ccc(cc2)[N+](=O)[O-] 8034 3 1032477 actual 6.57 2.00043451177402 inhibitor molregno 1032477 Nc1cc(ccc1Nc2ccc(O)cc2)[N+](=O)[O-] 5536 21 760544 actual 3 8.99995656838041 enhancer molregno 760544 Nc1nc(cs1)c2ccc3NC(=O)CCc3c2 5662 13 1008328 actual 5.827 2.00043451177402 inhibitor molregno 1008328 O=C(NCSc1ccncn1)c2ccccc2 5632 15 427805 predicted 4.58304827533015 2.44551488506716 inhibitor molregno 427805 OCCNc1nc(c2cccs2)c3sccc3n1 3301 3 168499 predicted 4.37931407538713 3.5180431608732 inhibitor molregno 168499 Cc1nc2ccccn2c1c3ccnc(N)n3 1532 3 842916 predicted 5.05779166666667 4.13575415187711 inhibitor molregno 842916 Br.CCc1nnc2SCC(=Nn12)c3cccc(c3)[N+](=O)[O-] 6300 8 842916 predicted 5.05779166666667 4.13575415187711 inhibitor molregno 842916 Br.CCc1nnc2SCC(=Nn12)c3cccc(c3)[N+](=O)[O-] 6300 8 968340 actual 5.221 2.00043451177402 inhibitor molregno 968340 CCc1nnc2SCC(=Nn12)c3ccc(cc3)[N+](=O)[O-] 6300 5 146374 predicted 4.4704954849683 3.17426795044655 inhibitor molregno 146374 Cc1ccc2[nH]c(Sc3c(ncn3C)[N+](=O)[O-])nc2c1 1324 6 565841 predicted 3.06190345034553 5.389614198369 enhancer molregno 565841 CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3occc3 3856 4 1834200 predicted 4.734 2.99958447279507 inhibitor molregno 1834200 C1CN=C2N(C1)Sc3cc(ccc23)n4ccnn4 10018 2 1423519 predicted 3.1206547367176 6.08545157531361 enhancer molregno 1423519 Cc1nn(C)c([N-]C(=O)Nc2ccc(cc2)[N+](=O)[O-])c1[N+]#N 8749 2 546466 predicted 4.75080927771128 3.18367379734674 inhibitor molregno 546466 Cl.Cl.NNC(=O)c1n[nH]c2c3nc4ccccc4c3c(NN)nn12 1309 2 418311 predicted 4.63125 2.89124497481694 inhibitor drug 4-PHENOXYANILINE Nc1ccc(Oc2ccccc2)cc1 3105 2 1083500 predicted 4.35487192109858 3.86364727471942 inhibitor molregno 1083500 O=C1C=CN(Cc2ccccc2)C=C1 7362 2 1558888 predicted 3.06674390451566 5.10558403947564 enhancer molregno 1558888 COCNC1=CC(=O)c2ccccc2C1=O 9195 2 645914 actual 3 5.26884531229258 enhancer molregno 645914 CC(=O)Oc1ccc2C(=CC(=O)Nc2c1)C 4420 5 515124 predicted 4.847 3.12246515273134 inhibitor molregno 515124 CN1C(=S)S\C(=C/Cc2ccccc2)\C1=O 3531 2 616846 predicted 5.186 2.40527307340261 inhibitor molregno 616846 CS(=O)(=O)Nc1ccncc1Nc2cccc(Br)c2 4291 3 616919 predicted 5.186 2.9148963936247 inhibitor molregno 616919 CS(=O)(=O)Nc1ccncc1Nc2ccc(Br)cc2 4291 3 486782 predicted 4.33425 2.80311623576216 inhibitor molregno 486782 COC(=O)c1cc(NC(=O)CBr)cc(c1)C(=O)NC(=O)N 3488 2 527839 predicted 4.36446064819946 2.86806283363379 inhibitor molregno 527839 COCc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2 3954 2 843444 actual 6.2 2.00043451177402 inhibitor molregno 843444 CC(=O)N1CCN=C1SCc2c(F)cccc2Cl 5380 6 556053 predicted 4.58167464347437 2.13421479910538 inhibitor molregno 556053 CNC(=O)c1ccc([nH]1)c2cc(Cl)ccc2N 3796 2 1161264 predicted 3.01749004353713 5.59335096406969 enhancer molregno 1161264 [O-][N+](=O)c1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1 7554 2 2078105 predicted 3.14726856327177 5.68613064784892 enhancer molregno 2078105 Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@](O)(C#C)[C@H]3O)c2n1 67 2 1098342 predicted 4.5755594734352 4.27139907864672 inhibitor molregno 1098342 CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=[N+]=[N-].CCS(=O)(=O)O 7265 16 87035 predicted 4.34872628104242 3.00131210594309 inhibitor molregno 87035 CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=[N+]=[N-] 1857 9 792805 actual 5.541 2.00043451177402 inhibitor molregno 792805 CSc1nccn1CC(=O)Nc2ccc(F)cc2 5051 3 1623156 predicted 4.38510554402207 2.85967560471457 inhibitor molregno 1623156 Cc1nc(NC(=S)Nc2ccc(F)cc2)sc1C(=O)NN 5014 8 196204 predicted 3.00530784683731 5.01917820562987 enhancer molregno 196204 COc1c(I)cc(Cc2cnc(N)nc2N)cc1I 714 5 486918 predicted 4.33425 3.01830356613379 inhibitor molregno 486918 COC(=O)c1cc(NC(=O)CI)cc(c1)C(=O)NC(=O)N 3488 2 113420 predicted 3.09352050733526 6.31757757064039 enhancer molregno 113420 C[n+]1ccccc1c2ccccc2 1838 3 112747 predicted 3.09926051438001 6.31757757064039 enhancer molregno 112747 C[n+]1cccc(c1)c2ccccc2 1793 3 112861 predicted 3.0731851725668 6.34591559544112 enhancer molregno 112861 C[n+]1ccc(cc1)c2ccccc2 1793 11 1036066 actual 3 5.15806815492241 enhancer molregno 1036066 Nc1c2CCCc2nc3ccccc13.OC(=O)\C=C\C(=O)O 5381 9 36986 predicted 5.21875 3.71149859104802 inhibitor molregno 36986 Nc1ccc2cnccc2c1CC=C 37 2 914146 actual 5.603 2.00043451177402 inhibitor molregno 914146 Nc1cccc(Nc2ccccc2)c1 2160 13 16576 predicted 4.41620465960952 3.20111868714602 inhibitor drug BENZIDINE Nc1ccc(cc1)c2ccc(N)cc2 505 8 971236 predicted 5.58925176056338 3.26511204351015 inhibitor molregno 971236 Nc1ccccc1Nc2ccccc2 4738 27 897089 predicted 4.49051818181818 2.42620713190481 inhibitor molregno 897089 O.Cl.CC1=NCCc2c1[nH]c3cc(O)ccc23 373 23 444924 predicted 4.50837078651685 2.67400244036261 inhibitor drug HARMALOL HYDROCHLORIDE Cl.CC1=NCCc2c1[nH]c3cc(O)ccc23 373 19 1688918 predicted 4.39120010044425 2.89493661406662 inhibitor molregno 1688918 COc1ccc(cc1)\N=C\c2ccc[nH]2 6467 5 211932 predicted 4.63865051822321 2.49893207975835 inhibitor drug HARMALOL CC1=NCCc2c1[nH]c3cc(O)ccc23 373 98 313704 predicted 3 5.25788623111393 enhancer molregno 313704 Cc1cn2CCNC(=O)c3cccc1c23 2438 2 814657 actual 4.808 2.00043451177402 inhibitor molregno 814657 [O-][N+](=O)c1ccc2[nH]c3CCCCc3c2c1 4765 14 378513 predicted 3.00575016740708 5.12688776242443 enhancer molregno 378513 COc1ccc(CC(=O)Nc2nccs2)cc1 2892 2 2029467 predicted 3 5.21170295409231 enhancer molregno 2029467 COc1ccc(cc1)c2csc(CC(=O)N)n2 10885 2 1079925 predicted 5.356 2.00043451177402 inhibitor molregno 1079925 Cl.Cc1nccn1CC(=O)c2ccc(O)c(O)c2 4228 8 873230 actual 3 8.99995656838041 enhancer molregno 873230 COC(=O)CC1=NN(C(=O)C1)c2ccccc2 6423 11 92882 predicted 4.55420748875055 3.00026467590165 inhibitor molregno 92882 NC(=O)N(O)Cc1oc(Sc2ccccc2)cc1 2224 2 2002181 predicted 4.8885 3.82519484231405 inhibitor molregno 2002181 Oc1ccc(cc1O)S(=O)(=O)NNS(=O)(=O)c2ccc(O)c(O)c2 11180 2 1025608 actual 5.205 2.00043451177402 inhibitor molregno 1025608 Cc1ccc(NC(=O)Nc2cccs2)cc1 5968 21 378493 predicted 3.22529909097829 5.07360753009833 enhancer molregno 378493 Cc1csc(NC(=O)Cc2ccccc2)n1 2893 2 747370 actual 6.29 2.00043451177402 inhibitor molregno 747370 Cc1ccc(cc1)c2cn3CCSc3n2 5302 14 1524650 predicted 3.14016367961084 5.10432526095799 enhancer molregno 1524650 [Br-].Cn1c[n+](CC(=O)c2ccccc2)cc1[N+](=O)[O-] 9120 4 761552 actual 3 5.52476288915489 enhancer molregno 761552 Cc1nc(N)ncc1C(=O)Nc2ccccc2 6793 3 420235 predicted 4.39937112082036 2.41382530565514 inhibitor molregno 420235 Nc1cc(ccn1)c2cc3C(=O)NCCc3[nH]2 2896 3 254536 predicted 3.28075 5.2985345555083 enhancer molregno 254536 Nc1nc(O)c2[S+]([O-])C(CNc2n1)c3ccccc3 1901 2 824271 predicted 4.53474429630902 3.37152028630259 inhibitor molregno 824271 NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-] 6448 6 824271 predicted 4.53474429630902 3.37152028630259 inhibitor molregno 824271 NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-] 6448 6 824271 predicted 4.53474429630902 3.37152028630259 inhibitor molregno 824271 NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-] 6448 6 548346 predicted 4.39535602492206 2.97837103521164 inhibitor molregno 548346 Br.Oc1nc2cc(CN3CCC3)c(cc2nc1O)[N+](=O)[O-] 926 12 284421 predicted 3.39502771190504 5.0798714523728 enhancer molregno 284421 COC(=O)\C=C/CN1C(=O)N(C)c2nccnc2C1=O 1634 2 1752654 predicted 4.29081511066502 3.26621664008741 inhibitor molregno 1752654 Cn1c(SCCOc2ccc(cc2)[N+](=O)[O-])ncc1[N+](=O)[O-] 9798 2 1577796 predicted 5.48568759108725 2.88402335318994 inhibitor molregno 1577796 CCCCNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-] 9314 2 1577797 predicted 5.20475 2.83510762894826 inhibitor molregno 1577797 CC(C)CNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-] 9314 2 776982 actual 7.693 2.00043451177402 inhibitor molregno 776982 COc1ccc(CSc2[nH]c(C)nc2[N+](=O)[O-])cc1[N+](=O)[O-] 6732 2 850962 predicted 4.48759739461922 2.59481824955577 inhibitor molregno 850962 CCn1c(S)nnc1c2c[nH]c3ccccc23 5538 10 843627 actual 5.782 2.00043451177402 inhibitor molregno 843627 Sc1ncnc2c(C#N)c3CCCCCn3c12 5958 18 519955 predicted 4.74128867192686 3.89090220516532 inhibitor molregno 519955 Nc1ncnc2c1nc(c3oc(cc3)P(=O)(O)O)n2C4CC4 3679 2 190575 predicted 4.5803094734352 3.07735349049198 inhibitor molregno 190575 Nc1nc(O)c2ncn(Cc3ccc(cc3)P(=O)(O)O)c2n1 1169 2 1423518 predicted 3 5.06297586194091 enhancer molregno 1423518 Cc1nn(C)c([N-]C(=O)Nc2ccccc2)c1[N+]#N 8749 2 1445402 predicted 4.48188291801817 3.08235962296578 inhibitor molregno 1445402 CNS(=O)(=O)c1cncc(c1)c2ccn3nc(N)nc3c2 8851 3 1632120 predicted 4.4645 4.15013941590522 inhibitor molregno 1632120 Nc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3N=[N+]=[N-])C#N 67 4 922325 predicted 3.01373475517036 5.31672484900836 enhancer molregno 922325 [Cl-].COC(=O)C[n+]1cccc2ccccc12 4668 16 46200 predicted 3.52324905163541 5.14074768024395 enhancer molregno 46200 CC(=O)NCCc1c[nH]c2ccc(Br)cc12 504 3 58066 predicted 3.92832708514827 5.67761048138989 enhancer molregno 58066 CC(=O)NCCc1c(Br)[nH]c2ccccc12 504 4 91969 predicted 4.89984941235771 3.91855928229569 inhibitor molregno 91969 Brc1cc(N2CCNCC2)c3occc3c1 678 2 2082263 predicted 4.44458013320171 2.90040550669349 inhibitor molregno 2082263 CCCC1Cc2cc(O)c(Br)c(O)c2C(=O)O1 11561 2 785101 predicted 3.15141352011971 5.2680131767831 enhancer molregno 785101 CC1SCC(=NOCc2c(Cl)cccc2Cl)CS1 5929 6 926109 predicted 6.142 2.00043451177402 inhibitor molregno 926109 CN(C)C(=O)c1c(C)n(O)c2ccc(Cl)cc12 6976 3 902889 actual 3 5.06963592814139 enhancer molregno 902889 Clc1ccccc1NC(=O)CC2SCCNC2=O 6606 3 1022989 predicted 4.35525170433494 2.43874877682616 inhibitor molregno 1022989 CC(=O)N1CCN=C1SCc2cccc(Cl)c2 5380 3 793434 predicted 4.35714285714286 2.42712656531742 inhibitor molregno 793434 CC(=O)N1CCN=C1SCc2ccccc2Cl 5380 5 1111837 predicted 4.92480334727519 3.04316298441822 inhibitor molregno 1111837 CC(C)(C)c1ccc(cc1)\N=C\2/SSN=C2Cl 7372 2 734297 actual 5.812 2.00043451177402 inhibitor molregno 734297 Cn1c(S)nnc1CCNC(=O)c2ccc(Cl)cc2 6679 7 1093177 predicted 4.52830691801967 2.93607647586529 inhibitor molregno 1093177 Cn1c(S)nnc1CCNC(=O)c2ccccc2Cl 6679 2 1585153 predicted 4.605 4.01215754352013 inhibitor molregno 1585153 CN(Cc1ccc(Cl)s1)c2cc(C)nc3nc(N)nn23 9348 2 2090892 predicted 5.25775066962833 3.45105389470803 inhibitor molregno 2090892 CC\C(=C/c1ccc(Cl)cc1)\C(=O)C 11630 2 820835 actual 3 8.99995656838041 enhancer molregno 820835 [O-][N+](=O)c1oc(cc1)C(=O)NC2CCCC(C2)C(F)(F)F 6068 12 2091378 predicted 5.5246875 3.25097545282046 inhibitor molregno 2091378 COc1ccc(CCSCC(=O)C(F)(F)F)cc1 11628 4 1111387 actual 5.171 2.00043451177402 inhibitor molregno 1111387 CC(=O)N1CCN=C1SCc2cccc(F)c2 5380 2 856642 predicted 4.64237852959259 2.83519087404841 inhibitor molregno 856642 CC(=O)N1CCN=C1SCc2ccc(F)cc2 5380 5 1004661 actual 4.858 2.00043451177402 inhibitor molregno 1004661 CC(=O)N1CCN=C1SCc2ccccc2F 5380 4 580584 predicted 4.29389155886285 3.18021445992661 inhibitor molregno 580584 Cn1cnc(CSCc2ccc(I)cc2)c1 4065 2 580510 predicted 4.29389155886285 3.44518212564019 inhibitor molregno 580510 Cn1cncc1CSCc2ccc(I)cc2 4066 2 219225 predicted 4.77649796817188 3.16449634360207 inhibitor molregno 219225 Nc1c2CCCCc2nc3ncccc13 537 2 1268450 predicted 4.30265948967333 3.87770431547214 inhibitor molregno 1268450 CN(C)c1ccc(\C=C(/C#N)\C(=O)N)cc1 7977 2 1672383 predicted 4.51712815077426 4.41840033300486 both molregno 1672383 Nc1ccc(Oc2ccc(N)c(N)c2)cc1 7026 5 1001200 actual 3 5.03476210625921 enhancer molregno 1001200 O=C(Nc1ccc2[nH]ncc2c1)C3CCC3 6837 5 83002 predicted 3 5.81164639696453 enhancer molregno 83002 CCc1ccc(Nc2cc(O)nc(O)n2)cc1 57 3 205994 actual 3 6.12338490853968 enhancer molregno 205994 Cc1ccc(Nc2cc(O)nc(O)n2)c(C)c1 1498 4 812000 predicted 6.358 2.00043451177402 inhibitor molregno 812000 Cc1ccc(NNC(=O)c2oncc2)cc1C 5082 11 957878 predicted 5.458 2.00043451177402 inhibitor molregno 957878 Cc1ccc(NNC(=O)c2oncc2)c(C)c1 5082 9 1412744 predicted 4.81031414665188 2.51265294231735 inhibitor molregno 1412744 [O-][N+](=O)c1ccc(NC2(CCCC2)C#N)cc1 8703 2 759895 predicted 4.841 2.00043451177402 inhibitor molregno 759895 NC(=O)c1c2CCCCc2sc1NC(=O)CC#N 2921 12 288214 predicted 3 5.14049680168361 enhancer molregno 288214 COc1cccc(CSc2nnc(NC(=O)C)s2)c1 2173 2 1961714 predicted 3.01143937264017 5.37738614688067 enhancer molregno 1961714 COC1=NN(Cc2cccc(NC(=O)C)c2)C(=O)O1 10818 2 1961713 predicted 3.01143937264017 5.10095541440625 enhancer molregno 1961713 COC1=NN(Cc2ccccc2NC(=O)C)C(=O)O1 10818 2 1425463 predicted 4.46727066756488 2.79685364388327 inhibitor molregno 1425463 [O-][N+](=O)c1ccc(SC(=S)N2CCCCC2)c(c1)[N+](=O)[O-] 8763 3 340027 predicted 3.11092437480818 5.09847991764035 enhancer molregno 340027 CCCOC(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-] 2617 2 137973 predicted 3 5.14203181432924 enhancer molregno 137973 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)[N+](=O)[O-] 1282 5 17804 predicted 3.07784270725055 5.14203181432924 enhancer molregno 17804 CC(=O)NCC1CN(C(=O)O1)c2cccc(c2)[N+](=O)[O-] 1282 3 1022739 actual 3 8.99995656838041 enhancer molregno 1022739 COc1cc(c(C(=O)N2CCOCC2)c(c1)[N+](=O)[O-])[N+](=O)[O-] 55 3 1023356 predicted 4.30032767465847 2.68787355458028 inhibitor molregno 1023356 CCc1cc(O)nc(SCc2cccnc2)n1 1692 2 882456 actual 5.138 2.00043451177402 inhibitor molregno 882456 COc1cccc(c1)c2nnc(S)n2CC=C 5388 7 835816 predicted 4.66254520871158 2.12849351545463 inhibitor molregno 835816 COc1ccccc1c2nnc(S)n2CC=C 5360 8 929978 actual 6.468 2.00043451177402 inhibitor molregno 929978 CC(=O)Nc1ccc2c(c1)nc3CSCCn23 4827 5 876638 actual 5.927 2.00043451177402 inhibitor molregno 876638 Cc1nc(SCc2cccnc2)nc(O)c1C 5151 4 932821 actual 6.221 2.00043451177402 inhibitor molregno 932821 CC(=NNc1nc(cs1)c2ccccc2)C 5160 18 999297 actual 3 5.2498774732166 enhancer molregno 999297 CSc1sc(c2CCC=Cc12)c3nnc(S)n3C 5405 16 784904 predicted 4.42884445999423 2.32822863297467 inhibitor molregno 784904 Nc1[nH]nc(c1C#N)c2cc3CCCCc3[nH]2 5358 13 496775 predicted 4.48129842094147 3.71532475311741 inhibitor molregno 496775 C\N=C(\NNS(=O)(=O)c1ccccc1)/c2cnccn2 3664 3 1089303 actual 3 5.15806815492241 enhancer molregno 1089303 COc1cccc(c1)N=NC2C(=NN(C(=S)N)C2=O)C 5749 6 1037396 predicted 3.55343685367441 5.13622901475968 enhancer molregno 1037396 COc1ccccc1N=NC2C(=NN(C(=S)N)C2=O)C 5749 16 745024 actual 3 5.05217801166507 enhancer molregno 745024 [O-][N+](=O)c1ncn(CC(=O)NCCc2ccccc2)n1 6399 6 324288 predicted 3 5.08431077673377 enhancer molregno 324288 CC(=O)N1CCN(CC1)c2nnc(s2)c3oc(cc3)[N+](=O)[O-] 2517 2 2018786 predicted 3.14119748088214 5.57575693066619 enhancer molregno 2018786 Nc1n[nH]c(NCCO)c1c2nc3ccccc3s2 11036 2 1680075 actual 3 5.06963592814139 enhancer molregno 1680075 C\C(=N/NC(=O)c1ccc(C)cc1)\Cn2nnc(n2)[N+](=O)[O-] 4853 14 581721 predicted 5.05597685810222 2.07665822827843 inhibitor molregno 581721 CCNc1ccc(O)c2ccccc12 4048 3 963407 predicted 4.53435360205983 2.9737708218129 inhibitor molregno 963407 O=C1CCN(Cc2ccccc2)C=C1 6607 3 854091 actual 3 5.14017870316504 enhancer molregno 854091 CC(=O)c1c(C)n(C)c2ccc(O)cc12 6695 4 777406 actual 6.928 2.00043451177402 inhibitor molregno 777406 COC(=O)\C=C\S(=O)(=O)c1ccc(NC(=O)C)cc1 5113 17 855367 actual 3 5.06963592814139 enhancer molregno 855367 CCN1C=Cc2cc(OC)ccc2C1=S 5543 13 1973474 predicted 5.01650927771128 2.00043451177402 inhibitor molregno 1973474 CCc1cncc(c1)c2sccc2C 2335 2 2018025 predicted 4.75475 3.23958134816191 inhibitor molregno 2018025 C[C@]1(CCc2ccc(Cl)cc2Cl)COC(=N1)N 11249 2 891534 actual 4.545 2.00043451177402 inhibitor molregno 891534 Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N 7039 3 890536 actual 5.393 2.00043451177402 inhibitor molregno 890536 Clc1ccc2[nH]c(nc2c1)N3CCCCC3 5320 15 1027484 actual 3 5.21260809288144 enhancer molregno 1027484 [O-][N+](=O)c1ccc(NC(=O)CN2CCCC2)c(Cl)c1 7743 2 195831 predicted 4.87751837901751 4.45013613014484 inhibitor molregno 195831 Cc1cc(Cc2cnc(N)nc2N)cc(Cl)c1N 665 2 775532 actual 3 5.36797678529459 enhancer molregno 775532 COc1ccc(NC(=O)C2CCCO2)cc1Cl 6501 7 372512 predicted 3.05290739610867 5.10608341462171 enhancer molregno 372512 O[C@@H]1[C@@H](COP2OCCC(F)(F)O2)O[C@@H](N3CNC(=O)C(=C3)F)C1=O 2847 2 1209459 predicted 3.00861001056713 6.20533670450017 enhancer molregno 1209459 Cc1cc(C)[n+](C)c2ccccc12 1801 2 37825 predicted 4.4115 4.27488284922172 inhibitor molregno 37825 CCCc1c(N)ccc2cnccc12 60 2 881778 actual 3 5.23113882538659 enhancer molregno 881778 CC(=O)NCc1ccc2[nH]c(C)cc2c1 5403 10 142030 predicted 4.37969647734599 3.52006057744569 inhibitor molregno 142030 OCC(O)CNc1ccnc2ccccc12 607 8 777719 actual 3 6.38021124171161 enhancer molregno 777719 COCCNS(=O)(=O)c1cccc2cccnc12 6949 4 996975 actual 3 5.41017446508905 enhancer molregno 996975 CSc1nc2cc(ccc2s1)S(=O)(=O)N3CCOCC3 5938 3 975291 actual 5.477 2.00043451177402 inhibitor molregno 975291 CC(=O)c1ccc(cc1)S(=O)(=O)N2CCNC(=O)C2 7237 6 854907 actual 3 5.32735893438633 enhancer molregno 854907 CCOC(=S)SCc1cn2cccc(C)c2n1 5198 11 723107 actual 3 5.12240640009291 enhancer molregno 723107 CSc1nc2CCCCCc2cc1C#N 7002 4 1318653 predicted 5.4675 3.2914205580807 inhibitor molregno 1318653 CC(C)C1SCc2nc3ccccc3n12 8411 2 995200 actual 5.033 2.00043451177402 inhibitor molregno 995200 CN1CCCNc2nc3ccccc3nc12 4703 10 872300 predicted 4.49043540705996 2.54393190875257 inhibitor molregno 872300 Nc1ccc(Oc2ccc(N)c(N)c2)cc1N 7026 2 490932 predicted 4.38003044072272 2.87196976522409 inhibitor molregno 490932 CN1CCCC(=C1)N=Nc2cccc(c2)[N+](=O)[O-] 3624 2 490933 predicted 4.40036790155927 2.85778421270719 inhibitor molregno 490933 CN1CCCC(=C1)N=Nc2ccc(cc2)[N+](=O)[O-] 3624 3 442756 predicted 4.62287012006565 2.77157190277608 inhibitor drug THIOPHANATE METHYL COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC 3452 37 743810 actual 3 5.12240640009291 enhancer molregno 743810 CN1CCN(CC1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] 409 4 1615699 predicted 3.02028717514423 5.88725470032891 enhancer molregno 1615699 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccccn3 422 2 1992457 predicted 3.16856888691997 5.36412498431394 enhancer molregno 1992457 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccccn3 422 3 1615698 predicted 3.17062054263179 5.88725470032891 enhancer molregno 1615698 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3cccnc3 422 2 1992456 predicted 3.2947951383046 5.36412498431394 enhancer molregno 1992456 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3cccnc3 422 3 1992508 predicted 3.14201022600963 5.36412498431394 enhancer molregno 1992508 OS(=O)(=O)ON1C2CC[C@H](N(C2)C1=O)C(=O)Nc3ccncc3 422 3 1615697 predicted 3.01783563033682 5.88725470032891 enhancer molregno 1615697 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccncc3 422 2 842899 actual 3 5.01737409606942 enhancer molregno 842899 S=C(Nc1ccc2nsnc2c1)N3CCCCC3 4918 18 759765 actual 6.291 2.00043451177402 inhibitor molregno 759765 Nc1nc(C2CC2)c(Sc3sc(N)nc3C4CC4)s1 5273 18 535016 predicted 4.59036427017715 3.54382171898581 inhibitor molregno 535016 CC(C)n1ncc2c1ccc3nc(N)nc(N)c23 3913 3 972545 actual 3 5.10473535052001 enhancer molregno 972545 Br.[O-][N+](=O)c1cccc(c1)n2nnnc2CN3CCCC3 7792 3 17810 predicted 3.82275 5.50114627266338 enhancer molregno 17810 Nc1ncnc2c1c(C#N)c(N)n2C3OC(CO)C(O)C3O 967 71 604672 predicted 3.82275 5.49515418663317 enhancer molregno 604672 Nc1ncnc2c1c(C#N)c(N)n2C3O[C@H](CO)[C@@H](O)[C@H]3O 967 2 1321310 predicted 4.02525 5.4010517325948 enhancer molregno 1321310 Nc1nc(nc2c1ncn2C3OC(COS(=O)(=O)N)C(O)C3O)C#C 67 59 353158 predicted 4.83195532420874 3.50236832641466 inhibitor molregno 353158 NC(=O)C1CCCN(C1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 2700 2 353129 predicted 4.83195532420874 3.50236832641466 inhibitor molregno 353129 NC(=O)C1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 2701 2 542586 predicted 4.73659466702137 3.03369056867714 inhibitor molregno 542586 CC1(C)NC(=NC(=N1)N)NOCc2ccc(Cl)c(Cl)c2 3955 2 11169 predicted 4.36112779226757 3.44473939714983 inhibitor drug CHLORPHENACYL OC(=O)Cc1ccc(cc1)N(CCCl)CCCl 560 4 43348 predicted 3 5.37713874242633 enhancer molregno 43348 OC(=O)CSC(CCNC(=O)N(CCCl)N=O)N1C=C(F)C(=O)NC1=O 77 3 999958 actual 3 6.19497660321606 enhancer molregno 999958 Clc1ccccc1NC(=S)NCC2CCCO2 6734 5 892851 actual 6.488 2.00043451177402 inhibitor molregno 892851 Nc1n[nH]c(n1)N2CCN(CC2)c3ccc(Cl)cc3 6522 2 729425 actual 5.903 2.00043451177402 inhibitor molregno 729425 Nc1n[nH]c(n1)N2CCN(CC2)c3cccc(Cl)c3 6522 4 759430 actual 4.948 2.00043451177402 inhibitor molregno 759430 CCCc1ccc(cc1)c2cc(N)[nH]n2 4780 10 828588 actual 5.214 2.00043451177402 inhibitor molregno 828588 Cl.COc1ccc2[nH]c(nc2c1)N3CCCC3 5320 7 828588 actual 5.214 2.00043451177402 inhibitor molregno 828588 Cl.COc1ccc2[nH]c(nc2c1)N3CCCC3 5320 7 986940 actual 3 5.47712125471966 enhancer molregno 986940 CC(C)(C)C(=O)Nc1cccc2[nH]ncc12 6711 3 1699456 actual 5.575 2.00043451177402 inhibitor molregno 1699456 Cc1ccc(N\N=C/2\CCCNC2=O)cc1 6345 12 1679447 actual 6.205 2.00043451177402 inhibitor molregno 1679447 CC1CC\C(=N\Nc2ccccc2)\C(=O)N1 6421 5 927076 actual 4.87 2.00043451177402 inhibitor molregno 927076 CC(=O)N1CCC(=NNC(=O)c2cccs2)CC1 5896 8 918619 actual 5.481 2.00043451177402 inhibitor molregno 918619 Nc1nc2ccc(cc2s1)S(=O)(=O)N3CCCCC3 6321 21 160186 predicted 4.82132119421659 2.74116471690044 inhibitor molregno 160186 CSc1nc(nc(OCC(=O)O)c1C#N)C(C)(C)C 532 3 236510 predicted 3 5.20878389995533 enhancer molregno 236510 CN(C)CCS(=O)(=O)c1c(no[n+]1[O-])c2ccccc2 1985 2 236511 predicted 3 5.20973308183465 enhancer molregno 236511 CN(C)CCS(=O)(=O)c1no[n+]([O-])c1c2ccccc2 1985 2 992435 actual 3 5.05217801166507 enhancer molregno 992435 CCC(CC)NC1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-] 6408 6 432401 predicted 3.0849184406887 5.15698962786159 enhancer molregno 432401 NCC(=O)N[C@@H]1CO[C@@H](OC1)c2ccc(cc2)[N+](=O)[O-] 3012 2 2081473 predicted 5.39075 2.56931867517349 inhibitor molregno 2081473 CC(C)NC(=O)Nc1nc2ccc(C)cc2s1 11509 2 756602 actual 5.249 2.00043451177402 inhibitor molregno 756602 Sc1nnc(c2occc2)n1C3CCCCC3 6078 12 671504 predicted 3.01556854145011 5.04085136485788 enhancer molregno 671504 COc1ccc2nc(N\C(=N\C)\N)nc(C)c2c1 4120 3 72900 predicted 3.14245233003611 5.9513427613297 enhancer molregno 72900 Nc1nc(N)c2cc(ccc2n1)S(=O)(=O)N3CCSCC3 651 5 548767 predicted 4.42171897598265 3.15566134098281 inhibitor molregno 548767 Cl.CN\C(=N\C)\Nc1nnc(s1)c2ccccc2C 1344 2 322564 predicted 3.51825 5.37835151073529 enhancer molregno 322564 CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4nnnc1c24 67 6 4657 predicted 4.43956561562634 3.07538648099867 inhibitor molregno 4657 COc1ccc(CC(=C=C)CN)cc1 1667 3 575571 predicted 4.36004166666667 3.59929439791251 inhibitor molregno 575571 CC1=CC(C)(C)Nc2ccc(O)cc12 4011 3 1734037 predicted 4.61692470617885 3.09809277689334 inhibitor molregno 1734037 Br.Oc1cc2CCN3CCCC3c2cc1O 9630 4 603564 predicted 4.58960036327673 3.33084372511914 inhibitor molregno 603564 CCOc1ccc(cc1)C2CNC(=O)CS2 4242 3 1413479 predicted 4.45575 3.03617469736458 inhibitor molregno 1413479 CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1 8706 3 685332 predicted 3 5.34538568873353 enhancer molregno 685332 CCN1CNC(=NC1)SCc2ccc(Cl)cc2 4480 2 1486645 predicted 4.35804697970367 3.18868523140362 inhibitor molregno 1486645 COC1(CN\C(=N/[N+](=O)[O-])\N(Cc2ccc(Cl)nc2)C1)OC 8947 2 802098 actual 3 8.99995656838041 enhancer molregno 802098 CC(C)NC(=O)CSCc1ccccc1Cl 6039 5 198413 predicted 3.05290739610867 5.15008645531693 enhancer molregno 198413 C\N=C(\S)/[C@@]1(CCCCS1(=O)=O)c2cccnc2 91 2 1085060 actual 3 5 enhancer molregno 1085060 Cc1ccccc1NC(=O)NC2CCS(=O)(=O)C2 7367 3 922422 predicted 3.15246572282028 5.02972504571087 enhancer molregno 922422 CC1CCCN(C1)S(=O)(=O)c2cccc(c2)[N+](=O)[O-] 6118 5 915596 actual 3 5.50060235056919 enhancer molregno 915596 [O-][N+](=O)c1cccc(c1)S(=O)(=O)N2CCCCCC2 646 4 26945 predicted 5.41714949570333 3.1564385169988 inhibitor molregno 26945 CCCn1c(SC)nc2c(C)cccc12 683 2 885499 actual 6.767 2.00043451177402 inhibitor molregno 885499 Cl.CN(C)CCCSc1nc2ccccc2s1 5494 14 1153661 predicted 3.6913959781507 5.43211064838137 enhancer molregno 1153661 [O-]S(=O)(=O)c1ccccc1.N#CC[N+]2(Cc3ccccn3)CCCC2 6843 3 816927 actual 3 5.14017870316504 enhancer molregno 816927 Nc1cccc2c1nnn2C3OC(CO)C(O)C(O)C3O 67 3 437456 predicted 3.02780831914275 5.05700666678206 enhancer molregno 437456 Cc1c(Cc2cnc(N)nc2N)csc1CCO 3199 2 1792496 predicted 4.45425 2.7636523226914 inhibitor molregno 1792496 Cc1cc(C)c(Nc2nc(N)nc(N)n2)c(C)c1 1498 7 1345918 predicted 3.09948500216801 5.6431794312219 enhancer molregno 1345918 CNc1nc(N)nc2c1ncn2\C=C/3\CC3(CO)CO 8549 4 1681904 actual 3 5 enhancer molregno 1681904 COc1ccc(\C=N\Nc2nnc(C)n2N)cc1OC 5020 16 1632113 predicted 3.82275 5.21339291287522 enhancer molregno 1632113 N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cc(C(=O)N)c3c(N)ncnc23 67 2 1825810 predicted 3.26221147968951 5.1949950982626 enhancer molregno 1825810 Cl.OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C(=N)NO)c3\C(=N\O)\NC=Nc23 364 59 1487478 predicted 4.67232581710026 3.12262262093592 inhibitor molregno 1487478 CCOP1(=S)Oc2ccc(Br)cc2CN1C(C)C 8957 3 945346 actual 3 5.14017870316504 enhancer molregno 945346 COc1cc(N=C(S)NCCCO)c(OC)cc1Cl 5658 9 1617643 predicted 3.02300066962833 5.02756651758172 enhancer molregno 1617643 COc1cc(cc(c1O)[N+](=O)[O-])C(O)P(=O)(O)CC[C@H](N)C(=O)O 9487 4 749230 predicted 6.225 2.00043451177402 inhibitor molregno 749230 Cl.C1CCN=C(CC1)NNc2ccccc2 6663 8 1080769 predicted 5.976 2.00043451177402 inhibitor molregno 1080769 CC(=O)N1CCN(CC1)c2ccc(N)cc2 4819 4 1241054 predicted 4.40185169625 2.76011523257843 inhibitor molregno 1241054 NC(=NO)c1ccccc1N2CCCCC2 7790 2 1241054 predicted 4.40185169625 2.76011523257843 inhibitor molregno 1241054 NC(=NO)c1ccccc1N2CCCCC2 7790 2 1241054 predicted 4.40185169625 2.76011523257843 inhibitor molregno 1241054 NC(=NO)c1ccccc1N2CCCCC2 7790 2 206354 predicted 3 5.02663836447365 enhancer molregno 206354 COc1ccc(cc1)S(=O)(=O)N2CCNCC2C(=O)NO 32 6 928722 actual 3 5.15806815492241 enhancer molregno 928722 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)NCCN2CCOCC2 5902 4 21718 predicted 4.44875 3.05461867612115 inhibitor molregno 21718 CC(C)CN1C2=NC(C)CN2C(=O)c3[nH]cnc13 58 2 551741 predicted 4.33025 3.02061719256381 inhibitor molregno 551741 Cl.CSCC1NC(C(O)C1O)c2c[nH]c3c(N)ncnc23 1398 2 543810 predicted 4.33025 3.09750878288213 inhibitor molregno 543810 Cl.CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23 1398 3 643288 predicted 4.33025 3.80555324041157 inhibitor molregno 643288 CSCC1NC(C(O)C1O)c2c[nH]c3c(N)ncnc23 1398 2 669536 predicted 4.33025 3.84883786195032 inhibitor molregno 669536 CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23 1398 3 468691 predicted 3.01755617685318 4.98931227742397 enhancer molregno 468691 Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12 3610 3 64115 predicted 3.0853646631799 5.11923735131182 enhancer molregno 64115 OCCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O 67 2 566980 predicted 3.88020532420874 5.2374365431882 enhancer molregno 566980 [I-].C[N+]1(C)CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 2701 4 1581019 predicted 4.34837887131005 2.69883657325822 inhibitor molregno 1581019 Nc1nc(N)c(c(OCC2CCCCC2)n1)[N+](=NC#N)[O-] 9333 3 607500 predicted 3.67511244057906 5.17249514431733 enhancer molregno 607500 C\C=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 67 4 353071 predicted 4.70854209394262 3.4082827430168 inhibitor molregno 353071 CN(C)S(=O)(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 2702 2 255799 predicted 4.795 3.41222280109365 inhibitor molregno 255799 Cc1cc(N)c(C)c2CC(C)(C)Oc12 1666 2 256105 predicted 4.73075 3.9116573463792 inhibitor molregno 256105 Cc1cc2OC(C)(C)Cc2c(C)c1N 1666 2 255800 predicted 4.795 3.41222280109365 inhibitor molregno 255800 Cc1c(C)c2OC(C)(C)Cc2cc1N 1666 2 1704561 predicted 3.02855071593391 5.38461119288926 enhancer molregno 1704561 Cl.Cl.CCN(CC)CCNC(=O)c1ccc([125I])nc1 3481 2 1216886 predicted 3.21204841773615 6.67997288045534 enhancer molregno 1216886 Cc1cc[n+](cc1)C2CCCCC2 7850 4 894159 predicted 5.93925 3.45785885883748 inhibitor molregno 894159 Nc1ccccc1NC2CCCCC2 5143 14 1204818 predicted 3.15278491229497 5.27074073022045 enhancer molregno 1204818 O.CCN(CC)CCOC(=O)c1cccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O 7772 2 933326 predicted 3.13898754893181 5.42553071880445 enhancer molregno 933326 CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O 6534 6 1018108 predicted 4.32025 3.7727990879792 inhibitor molregno 1018108 CCN(CC)c1ccc(NC(=O)OC)cc1 6248 9 277078 predicted 3 5.06459896971594 enhancer molregno 277078 OCC1SC(CC1O)N2C3CCCC3C(=O)NC2=O 1547 2 98076 predicted 4.44732954849213 2.5364833726668 inhibitor molregno 98076 CCCCCCNC(=O)c1cccnc1S 1778 3 868335 actual 5.929 2.00043451177402 inhibitor molregno 868335 CC1CCC(CC1)NC(=O)Nc2cccs2 5402 11 1702654 actual 6.083 2.00043451177402 inhibitor molregno 1702654 CCN(CC)c1ccc(\C=N/NC(=O)N)cc1 5452 15 1683725 actual 3 5.0871501757189 enhancer molregno 1683725 CCC(C)\C(=N\Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N)\C 6269 9 686352 predicted 3.01143937264017 7.74876770556487 enhancer molregno 686352 CCCN(CCC)c1ccc(cc1)S(=O)(=O)N([N+](=O)[O-])[N+](=O)[O-] 4476 2 115357 predicted 3.11629550898233 5.05779121523133 enhancer molregno 115357 CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C)C(=O)NO 2134 2 553767 predicted 3.02300066962833 5.43513500832185 enhancer molregno 553767 [I-].C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 67 2 49527 predicted 3.24897559431391 5.54749620240344 enhancer molregno 49527 NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1 2242 4 1314793 predicted 4.51904421545529 2.52363693205595 inhibitor molregno 1314793 [Br-].C[C@H]1CC[P@@+](C)(C1)c2ccccc2 8301 2 1291979 predicted 4.5209741800164 2.36294159559534 inhibitor molregno 1291979 [Br-].C[P+]1(Cc2ccccc2)CCCC1 8208 2 793979 actual 5.346 2.00043451177402 inhibitor molregno 793979 CCN1CCN(CC1)c2ccc(N)cc2 764 6 1476665 predicted 4.48629843250851 3.53976769397215 inhibitor molregno 1476665 CCCCCCCCOC(=O)NC(=O)c1csnn1 8923 3 117207 predicted 4.66945406936817 3.04898000026371 inhibitor molregno 117207 CCCCSc1nsnc1C2=CCCN(C)C2.OC(=O)C(=O)O 814 4 127269 predicted 3.82275 5.325665658027 enhancer molregno 127269 Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCCO 957 2 1424171 predicted 3.11880927771128 5.14673472632604 enhancer molregno 1424171 NC1=Nc2c(ncn2CCN(CCC(=O)O)CCP(=O)(O)O)C(=O)N1 8752 2 1789290 predicted 4.64887006984918 3.05743779223421 inhibitor molregno 1789290 CCCCCCNc1ccc(O)cc1 9930 2 523661 predicted 3.14745638372774 5.11345136931084 enhancer molregno 523661 C[C@@H](CN)COc1c(C)cccc1C 3436 2 523660 predicted 3.14745638372774 5.11345136931084 enhancer molregno 523660 C[C@H](CN)COc1c(C)cccc1C 3436 2 794621 actual 3 5.03476210625921 enhancer molregno 794621 CCOc1ccccc1OCC(O)CNC 6830 2 618197 predicted 4.62777362633023 3.1229213060131 inhibitor molregno 618197 CCSc1ccc(CC(CC)NO)cc1 4290 3 543422 predicted 3.75806714551855 5.30055268526719 enhancer molregno 543422 Cl.CC(CCCCCCn1ccnc1)C(=O)O 1295 2 771332 predicted 3.05940463885564 5.84347714893197 enhancer molregno 771332 CSCCC1N2C(=NC(C)(C)CC2(C)OC1=O)S 2096 3 432467 predicted 3.1779837453751 5.08362786459147 enhancer molregno 432467 C[C@@H]1N[C@@H](C[C@@H]1C(=O)N(C)C)C(=O)N(C)CC#N 3254 4 87521 predicted 3 5.10501650191685 enhancer molregno 87521 CC(=O)N[C@@H]1[C@H](OC(=C[C@H]1N=C(N)N)C(=O)O)[C@@H](O)[C@@H](O)CO 247 2 781538 predicted 3 5.09170958555257 enhancer molregno 781538 CC(=O)NC1[C@@H](OC(=C[C@H]1N=C(N)N)C(=O)O)[C@H](O)[C@H](O)CO 247 2 213255 predicted 3.09376531584793 5.3075352076025 enhancer molregno 213255 CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 202430 predicted 4.37169919879923 3.45632848021888 inhibitor molregno 202430 C[C@H](CS)C(=O)O[C@@H](CSC1CCCC1)C(=O)O 2117 2 676080 predicted 3 5.06997451066846 enhancer molregno 676080 CN(CC#CCN1CCCC1)C(=O)CCN.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F 1286 4 983465 predicted 4.43879648832889 2.91592890514145 inhibitor molregno 983465 CCC(CC(C)(C)O)c1nnc(S)n1CC=C 6916 2 1957998 predicted 3.2125745935592 5.10724997714823 enhancer molregno 1957998 NC1=Nc2c(ncn2CCN(CCP(=O)(O)O)CC(O)CO)C(=O)N1 8752 2 1678124 predicted 5.24004034103922 3.75031502592562 inhibitor molregno 1678124 C1CCC(CC1)SSC2CCCCC2 9553 2 1022408 actual 3 5.2498774732166 enhancer molregno 1022408 CCN1CCCC1CNC(=O)C(=O)NC(C)C 6388 2 736213 actual 3 5.72015930340596 enhancer molregno 736213 CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S)n1N 6415 4 473984 predicted 3.14021426317409 5.0292350177765 enhancer molregno 473984 CC(=O)[C@@H]1C[C@H](CN1)NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].OC(=O)C(F)(F)F 3661 3 551453 predicted 3 5.07610441697276 enhancer molregno 551453 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCN=C(N)N 138 2 549059 predicted 4.82478491229497 3.50954985780767 inhibitor molregno 549059 Cl.Cl.Cl.ClCCN1CCN(CCCl)CCN(CCCl)CC1 2439 2 163651 predicted 3.02525598260577 5.19994629211745 enhancer molregno 163651 CC(=O)N[C@@H](CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N[C@@H](CCN)C(=O)N 812 2 155206 predicted 4.37846555651912 3.021445144935 inhibitor drug DODECANESULFONYL FLUORIDE CCCCCCCCCCCCS(=O)(=O)F 781 4 311004 predicted 4.45218233158995 3.5089033765461 inhibitor molregno 311004 CCCCCCC1NC(CO)C(O)C(O)C1O 2423 5 620898 predicted 4.45218233158995 3.46213638854382 inhibitor molregno 620898 CCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2423 2 620960 predicted 4.45218233158995 3.46213638854381 inhibitor molregno 620960 CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2423 4 164254 predicted 3.16218345624794 5.23943104129525 enhancer molregno 164254 CN([C@@H](CCCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 2 163735 predicted 3.16218345624794 5.23943104129525 enhancer molregno 163735 NCCCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 2 146050 predicted 3.16218345624794 5.24841798331426 enhancer molregno 146050 NCCCC[C@H](NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N 812 2 690625 predicted 3.0433639463097 6.06149509040076 enhancer molregno 690625 CCCCCCS[S+]([O-])CCCCCC 4511 6 1298155 predicted 4.33449494164865 2.83911161577716 inhibitor molregno 1298155 I.N\N=C(/N)\SCCCCCCCCCCS\C(=N\N)\N 8392 2 1298155 predicted 4.33449494164865 2.83911161577716 inhibitor molregno 1298155 I.N\N=C(/N)\SCCCCCCCCCCS\C(=N\N)\N 8392 2 1422117 predicted 3.18559290842491 5.02517637819406 enhancer molregno 1422117 [O-][N+](=O)c1ccc(cc1)c2oc(nn2)c3cc(Br)c(Br)[nH]3 7522 6 233205 predicted 4.35526792434504 3.41502392122981 inhibitor molregno 233205 NS(=O)(=O)c1cc(c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl)S(=O)(=O)N 921 4 233156 predicted 5.59672718523608 3.17904700204315 inhibitor molregno 233156 NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1 921 4 112711 predicted 3.90043937264017 5.18237445016419 enhancer molregno 112711 [O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)c4conc4 813 7 232483 predicted 4.53496531862344 3.07021208608264 inhibitor molregno 232483 NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1 921 4 233157 predicted 4.45009101796465 3.59531090068927 inhibitor molregno 233157 NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1 921 4 1286780 predicted 3.02508183180529 5.14422471661607 enhancer molregno 1286780 Cc1nnc(Sc2nc(C#N)c(nc2Sc3nnc(C)s3)C#N)s1 8378 2 1117999 predicted 4.52525 3.94667137871483 inhibitor molregno 1117999 BrC1=CNC(=O)c2cc(sc12)c3ccncc3 7561 2 118760 predicted 3.07478669903126 5.66042893449713 enhancer molregno 118760 Nc1nc(O)c2c(ccc3c(c(Br)ccc23)[N+](=O)[O-])n1 550 3 117889 predicted 3.09534272680971 6.17657800007395 enhancer molregno 117889 Nc1nc(O)c2c(ccc3cc(Br)c(cc23)[N+](=O)[O-])n1 550 3 174905 predicted 3.31563964344631 5.85963507950789 enhancer molregno 174905 OC(=O)COc1cc(nc2cc(Cl)cc(Cl)c12)C(=O)O 2311 8 1151392 predicted 4.57875 3.12424776869908 inhibitor molregno 1151392 FC(F)(F)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1 7517 3 833918 actual 5.133 2.00043451177402 inhibitor molregno 833918 Oc1ccc(nn1)c2nnc(S)n2c3ccc(F)c(Cl)c3 5395 9 584618 predicted 4.41648728029936 2.99791291345573 inhibitor molregno 584618 OC(=O)c1cc(ccc1Oc2cncc(Cl)c2)[N+](=O)[O-] 824 3 1476521 predicted 4.4050820514262 3.17927727288332 inhibitor molregno 1476521 FC(F)(F)c1cccc(NC2=Nc3[nH]ncc3C(=S)S2)c1 8922 2 1678674 predicted 4.33425 2.34047986307621 inhibitor molregno 1678674 Cc1cc(O)nc(N\N=C\c2c(F)c(F)c(F)c(F)c2F)n1 6792 5 2045428 predicted 4.8785 2.40527307340261 inhibitor molregno 2045428 COc1nn2cc(nc2s1)c3nc4ccc(F)cc4s3 11341 2 159336 predicted 3.14999759041704 5.12189861988361 enhancer molregno 159336 [O-][N+](=O)c1ccc(cc1)N2Sc3ncccc3C2=O 1868 4 904543 actual 3 5.05217801166507 enhancer molregno 904543 [O-][N+](=O)c1oc(cc1)C(=O)Nc2nc(cs2)c3cccs3 6308 18 514045 predicted 3.02389832440612 5.43136435145306 enhancer drug NIFURSOL Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 3612 13 1307955 predicted 4.30521860850967 3.18461838457537 inhibitor molregno 1307955 Oc1c(Br)cc(Br)cc1\C=N/c2cccnc2 5850 14 70213 predicted 3.76527418269386 5.00851623058975 enhancer molregno 70213 Nc1nccc(n1)c2c[nH]c3cc(Br)c(Br)cc23 1761 14 1108156 predicted 4.8535 2.21882330463695 inhibitor molregno 1108156 Sc1nnc(c2occc2)n1c3ccc(Br)cc3 5310 6 1685345 actual 4.979 2.00043451177402 inhibitor molregno 1685345 Sc1nnc(c2ccccn2)n1\N=C\c3ccc(Br)s3 5560 18 175491 predicted 3.04140703423583 6.14984278956811 enhancer molregno 175491 CSC1=C(Cl)C(=S)OC(=C1)c2ccc(Cl)cc2 22 2 1685968 predicted 5.596 2.00043451177402 inhibitor molregno 1685968 Cc1oc(N\N=C\c2c(F)cccc2Cl)c(n1)C#N 5156 7 1037073 actual 6.132 2.00043451177402 inhibitor molregno 1037073 Oc1nc(\C=C/c2cccc(Cl)c2)nc(O)c1[N+](=O)[O-] 6703 7 267961 predicted 3.04807777240697 6.02893798138721 enhancer molregno 267961 OC(=O)CN1C(=O)N(Cc2ccc(Cl)c(c2)[N+](=O)[O-])C(=O)C1=O 1581 3 2080715 predicted 4.71305730012481 2.91357512730595 inhibitor molregno 2080715 Cc1nc2c(n[nH]c2c3nnnn13)c4ccc(Cl)cc4 11512 6 272333 predicted 4.631 3.01015858463975 inhibitor molregno 272333 CN1c2ccc(Cl)cc2C(=O)n3nc(cc13)c4nn[nH]n4 1149 2 338683 predicted 4.905 2.98811925396888 inhibitor molregno 338683 Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1 2610 2 476928 predicted 3.69135909658931 5.3958445519056 enhancer molregno 476928 Cc1cc(Nc2cc(F)c(F)cc2F)n3ncnc3n1 3421 3 476927 predicted 3.73668482023729 5.3958445519056 enhancer molregno 476927 Cc1cc(Nc2ccc(F)c(F)c2F)n3ncnc3n1 3421 3 756985 actual 5.754 2.00043451177402 inhibitor molregno 756985 Oc1nc(\C=C/c2cccc(F)c2)nc(O)c1[N+](=O)[O-] 6703 4 297752 predicted 3.2413094734352 5.18422084709632 enhancer molregno 297752 Fc1ccc(Sc2[nH]cnc3nccc23)cc1 2324 7 963377 actual 3 5.17609125905568 enhancer molregno 963377 Oc1ncc(cc1C#N)c2ccccc2 5369 9 175900 predicted 3 5.23994734779479 enhancer molregno 175900 Oc1nc2ccccc2c3cccnc13 1225 2 175404 predicted 3 5.23994734779479 enhancer molregno 175404 Oc1nc2ccccc2c3ncccc13 1225 2 773506 predicted 4.80875 2.62258517155851 inhibitor molregno 773506 O=C(C(C#N)c1ccccn1)c2occc2 5987 10 1023865 predicted 4.55619796060565 2.65779263621756 inhibitor molregno 1023865 Oc1cc2ccccc2cc1c3oc(S)nn3 4898 21 556919 predicted 4.60770532420874 3.36748993368884 inhibitor molregno 556919 Oc1ccc(O)c(c1)c2oc(cc2)c3oc(S)nn3 3870 2 1445370 predicted 4.6135 2.37753362204272 inhibitor molregno 1445370 o1nc(nc1c2ccccc2)c3cccs3 5236 58 843754 actual 6.227 2.00043451177402 inhibitor molregno 843754 o1cccc1c2csc(n2)c3ccccn3 5236 24 883143 actual 6.114 2.00043451177402 inhibitor molregno 883143 [O-][S+](c1ccc2ccccc2c1)c3cnns3 4826 17 833660 predicted 4.37033806618502 2.35387164363684 inhibitor molregno 833660 Sc1ncnc2sc(cc12)c3ccccc3 5907 16 1486017 predicted 4.51075854201066 4.14748164116358 inhibitor molregno 1486017 [O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)SCC3=O 3959 5 1021132 actual 3 5 enhancer molregno 1021132 OC(=O)c1ccc(Nc2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1 6150 7 940740 predicted 4.437 3.20053805561448 inhibitor molregno 940740 O=C(Nc1cccnc1)c2ccc3snnc3c2 6613 7 886058 actual 3 5.19426522798427 enhancer molregno 886058 O=C(Nc1cccc2nsnc12)c3cccnc3 3501 5 2044725 predicted 5.0115011627514 3.23205466116484 inhibitor molregno 2044725 COc1nn2cc(nc2s1)c3nc4ccccc4s3 11341 2 146620 predicted 4.76550580367635 3.24756490966483 inhibitor molregno 146620 Oc1nc2ccc(nc2n3ccnc13)n4ccnc4 282 2 519507 predicted 3.39715622854477 5.90503410170581 enhancer molregno 519507 [O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1 3753 6 903079 actual 3 6.50965047954658 enhancer molregno 903079 O=C1OCc2cccc3cccc1c23 5243 9 1298371 predicted 3.5615 5.37307918508362 enhancer molregno 1298371 COC(=O)C1=CSC2(S1)C3=C(SC=C2C(=O)OC)C(=O)SS3 8337 2 1026615 predicted 5.455 2.00043451177402 inhibitor molregno 1026615 Oc1c(Br)cc2oc3C(=O)NCCCc3c2c1Br 5201 11 930057 actual 5.273 2.00043451177402 inhibitor molregno 930057 Oc1c(Cl)cc(Cl)cc1CNc2ccc(Br)cn2 4775 20 767785 actual 3 4.98262590393058 enhancer molregno 767785 Clc1cc(Br)ccc1OCC(=O)c2ccc[nH]2 5943 18 603912 predicted 4.28487402751035 3.39952073817114 inhibitor molregno 603912 [I-].C[n+]1ccc2c(c1)[nH]c3ccc(Br)cc23 191 3 1111641 predicted 4.93877384165908 3.42742206951663 inhibitor molregno 1111641 Nc1c(Cl)cc(cc1Cl)N=Nc2ccccc2 7240 9 885989 predicted 5.383 2.00043451177402 inhibitor molregno 885989 Clc1cccc(NNC(=O)c2cccnc2Cl)c1 5835 7 775787 actual 5.869 2.00043451177402 inhibitor molregno 775787 Fc1ccc(NNS(=O)(=O)c2cccc(Cl)c2)c(F)c1 6343 20 811892 actual 3 5.14017870316504 enhancer molregno 811892 CC(=O)Nc1c(Cl)cc(c2ccccc12)[N+](=O)[O-] 5851 5 1028721 actual 4.884 2.00043451177402 inhibitor molregno 1028721 Clc1ccc(cc1)C(=N)NOC(=O)c2occc2 5918 11 1028721 actual 4.884 2.00043451177402 inhibitor molregno 1028721 Clc1ccc(cc1)C(=N)NOC(=O)c2occc2 5918 11 1028721 actual 4.884 2.00043451177402 inhibitor molregno 1028721 Clc1ccc(cc1)C(=N)NOC(=O)c2occc2 5918 11 1264532 predicted 3.69892464347437 5.36478829841688 enhancer molregno 1264532 NS(=O)(=O)c1ccc2c(c1)S(=NS2(=O)=O)c3ccc(Cl)cc3 7952 2 443674 predicted 4.36410349516068 4.63657780480132 both drug TETRATHIOASPIROCHLORINE CON1C(=O)C2NC(=O)[C@@]13Oc4cc(O)c(Cl)cc4[C@@H]3SSSS2 3465 3 836959 actual 3 5.12240640009291 enhancer molregno 836959 Nc1ccc2nn(nc2c1)c3ccc(Cl)cc3 5609 19 2080712 predicted 4.79227125312089 3.77915627586816 inhibitor molregno 2080712 CC1=Nc2c(n[nH]c2C(=O)N1)c3ccc(Cl)cc3 6202 4 1679953 actual 5.781 2.00043451177402 inhibitor molregno 1679953 Cc1oc(N\N=C\c2cccc(Cl)c2)c(n1)C#N 5156 21 815699 predicted 6.757 3.13039215565564 inhibitor molregno 815699 CC1=NN=C2SC(=NN2C1=O)SCc3ccc(Cl)cc3 4097 8 991431 actual 6.757 2.00043451177402 inhibitor molregno 991431 CC1=NN=C2SC(=NN2C1=O)SCc3cccc(Cl)c3 4097 7 837925 predicted 6.03270532420874 3.31519692211766 inhibitor molregno 837925 CC1=NN=C2SC(=NN2C1=O)SCc3ccccc3Cl 4097 7 1054319 predicted 4.38308801445338 3.10255767628164 inhibitor molregno 1054319 Nc1nc(Cl)nc2c1nc3Nc4ccccc4Cn23 7081 2 826737 actual 5.582 2.00043451177402 inhibitor molregno 826737 CC(=O)Oc1cc2OC(=O)C=C(C)c2cc1Cl 634 9 811064 actual 3 5.2498774732166 enhancer molregno 811064 Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1 6680 4 763532 actual 3 5.38886035082012 enhancer molregno 763532 COc1cc(C(=O)Nc2nnc(s2)C(F)(F)F)c(cc1OC)[N+](=O)[O-] 6558 2 1163695 predicted 4.72475 2.40527307340261 inhibitor molregno 1163695 Nc1nc(Nc2ccc(OC(F)(F)F)cc2)c3nc[nH]c3n1 7539 2 294571 predicted 4.69705474251551 2.0562084169756 inhibitor molregno 294571 Oc1nc(SCc2ccccc2F)c3[nH]cnc3n1 1752 2 1560244 predicted 4.5615 3.33334594583602 inhibitor molregno 1560244 Nc1ccnc2NC(=O)c3ccccc3c12 9211 2 1366739 predicted 4.54714178637964 2.46947965669559 inhibitor molregno 1366739 O=C(c1ccc[nH]1)c2nc3ccccc3[nH]2 8632 3 113928 predicted 4.312 3.53872974364316 inhibitor molregno 113928 O=C1Nc2cccnc2Nc3ccccc13 2090 2 16237 predicted 4.78825 3.60137875494328 inhibitor molregno 16237 Nc1ccc2NC(=O)c3cccnc3Oc2c1 1082 2 406575 actual 3 5.06963592814139 enhancer molregno 406575 [O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccccc2)s1 3101 19 959493 predicted 4.55585473225673 3.30814411139145 inhibitor molregno 959493 O=C(CSc1oc(nn1)c2occc2)c3ccc[nH]3 5547 24 1567905 predicted 3 5.02264610232154 enhancer molregno 1567905 Cc1sc2N=C(NC(=O)c2c1C)c3oc(cc3)[N+](=O)[O-] 9253 2 831855 actual 3 5.0871501757189 enhancer molregno 831855 Cc1ccc(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])nc1 1311 14 804327 actual 3 5.12240640009291 enhancer molregno 804327 Cc1cccc(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])n1 1311 15 894924 predicted 3.0243350636155 5.73147535098156 enhancer molregno 894924 Nc1nc(cs1)c2onc(c2)c3ccccc3 5236 14 1955655 predicted 3 6.34777292695306 enhancer molregno 1955655 Nc1nc2ccc(cc2s1)C3=CC(=O)NC=C3 10792 8 1955654 predicted 3.04660804307836 5.10467016716174 enhancer molregno 1955654 Nc1nc2ccc(cc2s1)C3=CNC(=O)C=C3 10792 8 455348 predicted 4.49115647598265 2.26230839341351 inhibitor molregno 455348 Sc1oc(nn1)c2ccc(cc2)n3cccc3 3674 2 157153 predicted 3.677 5.39762786201333 enhancer molregno 157153 N\N=C\c1nc(O)c(cc1c2ccncc2)C#N 354 2 1297703 actual 3 5.41017446508905 enhancer molregno 1297703 Nc1nc2ccccc2n1\N=C\c3ccc(s3)[N+](=O)[O-] 4718 21 588227 predicted 3.19024833934712 5.00143640044212 enhancer molregno 588227 CC1=NN=C2SC(=NN2C1=O)SCc3ccc(cc3)[N+](=O)[O-] 4097 3 586323 predicted 3.01728284375063 5.00143640044212 enhancer molregno 586323 CC1=NN=C2SC(=NN2C1=O)SCc3cccc(c3)[N+](=O)[O-] 4097 3 112468 predicted 4.55168937264017 2.64758382549536 inhibitor molregno 112468 Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O 1492 5 113964 predicted 4.55168937264017 2.67330820650593 inhibitor molregno 113964 Oc1cc2[nH]c3cc(O)c(O)cc3c2cc1O 1492 6 137828 predicted 4.33806312421339 3.00799327345707 inhibitor molregno 137828 O=C(\C=C\c1ccsc1)c2cccnc2 2307 4 776787 predicted 3.65981070251628 5.55243531421469 enhancer molregno 776787 Oc1c(Br)cc(Br)cc1CNc2ccc(F)cc2 4775 22 882593 actual 6.716 2.00043451177402 inhibitor molregno 882593 Oc1c(Br)cc(NNC(=O)c2ccccc2)cc1Br 6079 22 708968 predicted 4.43625 3.54315226188542 inhibitor molregno 708968 NC(=S)N\N=C(\c1cccc(Br)c1)/c2cccnc2Br 4594 3 422305 predicted 3.15800580367635 5.09786923224953 enhancer molregno 422305 Oc1ccc(Br)cc1Cc2cc(Br)ccc2O 1402 6 422307 predicted 3.15800580367635 5.09786923224953 enhancer molregno 422307 Oc1ccc(Cc2ccc(O)c(Br)c2)cc1Br 3169 3 1166542 predicted 3.31601160735271 5.0334861465102 enhancer molregno 1166542 Oc1c(Br)cc(Br)cc1CNc2ccc(Br)cc2 4775 2 336102 predicted 3 5.27051896801697 enhancer molregno 336102 CN1C=C(C(=O)N)C(=C(F)C1=O)Nc2ccc(Br)cc2F 2594 5 1250122 predicted 4.6884662404401 3.50673363262147 inhibitor molregno 1250122 Fc1cc(N\C=N\NC(=O)c2ccncc2)ccc1Br 7936 3 1746509 predicted 3 5.33121341820843 enhancer molregno 1746509 Brc1cccc(c1)C2SCC(=O)N2c3ncccn3 3739 3 770985 actual 3 8.99995656838041 enhancer molregno 770985 Cc1csc(SCc2oc(nn2)c3ccccc3Br)n1 5317 18 1996879 predicted 4.4365 3.28973700937904 inhibitor molregno 1996879 Oc1ccc(NC(=O)c2cc(O)c(O)cc2Br)cc1O 8983 2 416508 predicted 3.08219716489723 5.06827103135231 enhancer molregno 416508 Cc1csc(C(=O)NCc2c(F)cccc2Cl)c1Cl 3144 2 1263104 predicted 4.49829203570879 3.53245432102174 inhibitor molregno 1263104 Cc1onc(c1)N2C(SCC2=O)c3c(Cl)cccc3Cl 7945 3 915439 actual 7.561 2.00043451177402 inhibitor molregno 915439 Cc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1C(=O)O 5653 9 1246473 predicted 5.14975 3.05382453472295 inhibitor molregno 1246473 OP(=O)(C(=O)Nc1cc(Cl)ccc1Cl)c2ccccc2 7839 2 19304 predicted 4.3705 2.48345580793271 inhibitor molregno 19304 Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1 876 6 856688 predicted 4.30652406719695 2.39769351627064 inhibitor molregno 856688 Sc1nnc(Cc2cccs2)n1c3ccccc3Cl 6083 13 757946 actual 3 8.99995656838041 enhancer molregno 757946 CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccc(Cl)cc3 3856 57 843672 actual 3 8.99995656838041 enhancer molregno 843672 CC1=C(C#N)C(=O)N(N=C1C(=O)NN)c2ccc(Cl)cc2 6140 11 1311976 actual 5.462 2.00043451177402 inhibitor molregno 1311976 Cc1cc([nH]n1)c2nnc(S)n2\N=C\c3ccc(Cl)c(c3)[N+](=O)[O-] 5338 17 1113103 predicted 4.82027050065041 3.16885921849545 inhibitor molregno 1113103 Nc1ccc2c(c1)C(O)c3ccc(Cl)cc23 7218 5 646618 actual 3 5.15806815492241 enhancer molregno 646618 ClC1=C(NCC=C)C(=O)c2ccccc2C1=O 4406 34 1403899 predicted 4.53991533496962 3.02450766069635 inhibitor molregno 1403899 OC(=O)c1c(Cl)cccc1Nc2ccccc2 450 3 981287 actual 4.679 2.00043451177402 inhibitor molregno 981287 COC(=O)c1oc(NC(=O)c2cccc(Cl)c2)cc1 6359 4 782702 predicted 6.462 2.00043451177402 inhibitor molregno 782702 Nc1cc(ccc1Nc2ccc(F)c(F)c2)C(=O)O 2153 10 435821 predicted 3.03085571517285 5.29156861867763 enhancer molregno 435821 Nc1ccc(cc1NC(=O)c2cccnc2)C(F)(F)F 3201 2 2091892 predicted 4.30638132006959 2.53797679569349 inhibitor molregno 2091892 NC1=Nc2[nH]c(SCc3cccc(OC(F)(F)F)c3)nc2C(=O)N1 11631 3 2091900 predicted 4.30638132006959 2.53797679569349 inhibitor molregno 2091900 NC1=Nc2[nH]c(SCc3ccc(OC(F)(F)F)cc3)nc2C(=O)N1 11631 3 994525 actual 5.014 2.00043451177402 inhibitor molregno 994525 Cc1nc(SCc2cccc(F)c2)nc(O)c1C#N 5555 7 931618 actual 3 5.28806501849961 enhancer molregno 931618 CC1=C(C#N)C(=O)N(N=C1C(=O)NN)c2ccc(F)cc2 6140 6 509142 predicted 5.04553063169585 2.54393190875257 inhibitor molregno 509142 Nc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 973 2 2082301 predicted 4.51916808333535 3.48888974660549 inhibitor molregno 2082301 c1ccc(cc1)c2cccc3[nH]ncc23 11564 2 887906 predicted 7.014 2.00043451177402 inhibitor molregno 887906 Br.Oc1ccc(cc1)c2cn3ccccc3n2 5499 11 460252 predicted 4.50575 3.33219482926707 inhibitor molregno 460252 Nc1ccc2oc(nc2c1)c3ccccc3 1407 2 1201747 predicted 3.19278357275928 6.1490878972177 enhancer molregno 1201747 COc1ccccc1Oc2ncccc2C#N 7697 2 1031250 actual 5.969 2.00043451177402 inhibitor molregno 1031250 Nc1ccc2Oc3ccc(N)cc3C(=O)c2c1 5969 15 951098 predicted 5.88 2.00043451177402 inhibitor molregno 951098 Oc1ccc(cc1O)c2cn3ccccc3n2 5499 19 1682542 actual 3 6.27875360095283 enhancer molregno 1682542 OC(=O)\C=C\C(=O)Nc1cccc2cccnc12 5284 8 758454 actual 5.546 2.00043451177402 inhibitor molregno 758454 COC(=O)c1sc2nc(ccc2c1N)c3occc3 1365 32 1513441 predicted 4.99690150623052 3.23240836467055 inhibitor molregno 1513441 Cc1ccc(Sc2cnc(O)c(c2)C#N)cc1 9072 2 845930 predicted 4.41980132380643 2.62291113823297 inhibitor molregno 845930 Nc1ccc(O)c(c1)c2nc3ccccc3s2 4529 37 188266 predicted 4.36533404166767 2.64712889629154 inhibitor molregno 188266 Nc1ccc(c(O)c1)c2nc3ccccc3s2 334 3 150523 predicted 4.42486679705486 2.47067340287791 inhibitor molregno 150523 Nc1ccc(cc1)c2nc3ccc(O)cc3s2 334 4 761868 predicted 4.37626703199945 2.24765967032414 inhibitor molregno 761868 Nc1ccc2nc(sc2c1)c3ccc(O)cc3 334 12 157099 predicted 4.37804680149505 2.99144353590061 inhibitor molregno 157099 Nc1nc2ccc(cc2s1)c3ccccc3 1469 4 795901 actual 6.726 2.00043451177402 inhibitor molregno 795901 Nc1nc(cs1)c2ccc3ccccc3c2 1268 21 949523 actual 4.723 2.00043451177402 inhibitor molregno 949523 Cc1onc(c1)C(=O)Nc2nnc(s2)c3ccccc3 5552 14 849703 actual 5.317 2.00043451177402 inhibitor molregno 849703 ONC1=NC(=O)\C(=C\c2ccccc2n3cccn3)\S1 6963 6 1323003 actual 3 5.03476210625921 enhancer molregno 1323003 OCc1nc2ccccc2n1\N=C\c3ccc(s3)[N+](=O)[O-] 4718 19 334248 predicted 4.29206629460273 3.22566218256682 inhibitor molregno 334248 Oc1ccc(cc1\C=N\NC(=O)c2cccnc2)[N+](=O)[O-] 2579 2 1790036 predicted 4.73389484685482 3.94371858268341 inhibitor molregno 1790036 Oc1c(\C=N\Nc2ccccc2)cc(cc1[N+](=O)[O-])[N+](=O)[O-] 4730 3 1685234 actual 3 5.19426522798427 enhancer molregno 1685234 [O-][N+](=O)c1oc(\C=N\NC(=O)Cc2ccc(cc2)[N+](=O)[O-])cc1 4885 26 810194 actual 3 8.99995656838041 enhancer molregno 810194 O=C(Nc1ccccc1)Nc2cccc3nsnc23 4340 24 1683404 predicted 4.52816807852631 2.43023098610708 inhibitor molregno 1683404 Oc1ccccc1\C=N\n2c(S)nnc2c3cccs3 5341 13 624111 predicted 4.64501413335899 3.00156482863615 inhibitor molregno 624111 Nc1ccc2sc(NC(=S)NC(=O)c3cccs3)nc2c1 4338 5 1176425 predicted 4.30067470617885 3.58791230843038 inhibitor molregno 1176425 CCc1nnc2sc3cc4ccccc4c3nn12 6300 4 218217 predicted 3.04688265792396 5.12529727415748 enhancer molregno 218217 Nc1nc(nc2ncc(C=NO)nc12)c3ccccc3 1757 2 1283048 predicted 3.30931739397952 5.36679292246906 enhancer molregno 1283048 Cc1c(no[n+]1[O-])C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3 8064 2 1492263 predicted 3 5.02016723508277 enhancer molregno 1492263 OC1=COC(=CC1=O)\C=C\c2ccccc2 8990 2 104387 predicted 3 5.87267429224707 enhancer molregno 104387 COc1cccc2Oc3ccccc3S(=O)(=O)c12 2070 2 973815 actual 3 8.99995656838041 enhancer molregno 973815 OC(=O)CSc1cccc2cccc(C(=O)O)c12 6729 4 1166535 predicted 4.01196597782486 7.2502794594748 enhancer molregno 1166535 Oc1ccc(Br)cc1CNc2ccc(Br)cc2 4775 2 1790032 predicted 4.4535 2.37291326394387 inhibitor molregno 1790032 Oc1c(Br)cccc1\C=N\Nc2ccccc2 4869 3 965773 predicted 7.02 2.00043451177402 inhibitor molregno 965773 Oc1ccc(NNC(=O)c2ccc(Br)cc2)cc1 5010 20 825485 predicted 4.61409113677156 2.27104202876811 inhibitor molregno 825485 CCOC(=O)c1[nH]nc(C(=O)c2ccc(Br)cc2)c1O 5925 8 701617 predicted 3.13806746179969 5.72474441188469 enhancer molregno 701617 COc1cccc(C(=O)Nc2ncc(Br)s2)c1OC(=O)C 4536 2 776992 actual 3 5.62973141792582 enhancer molregno 776992 OCCSc1cc(NC(=O)c2oc(Br)cc2)cc(c1)[N+](=O)[O-] 5105 8 211342 predicted 4.29640722938152 2.90267710141434 inhibitor molregno 211342 NNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 688 2 99333 predicted 4.60383934127836 4.68189897378641 both molregno 99333 OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c2c(Cl)cccc2Cl 970 4 1679737 predicted 4.32725 2.92638726512589 inhibitor molregno 1679737 CC1(C)OC(=C(\C=N/Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O1)O 7257 3 748189 actual 5.29 2.00043451177402 inhibitor molregno 748189 Cc1c(Cl)c(nn1C)c2nnc(S)n2c3ccc(F)cc3 6074 13 1697468 actual 4.642 2.00043451177402 inhibitor molregno 1697468 Nc1ccc(Cl)cc1\C(=N\O)\c2ccccc2 5786 5 1110073 predicted 4.54696425936699 2.87431821832419 inhibitor molregno 1110073 Cc1c(Cl)cccc1Nc2ncccc2C(=O)O.NCCCCC(N)C(=O)O 7232 3 842691 predicted 5.37120638372774 3.36163303473454 inhibitor molregno 842691 [O-][N+](=Cc1cccc[n+]1Cc2ccc(Cl)cc2)[O-] 7258 3 1687115 predicted 4.36284887837796 2.66757165002379 inhibitor molregno 1687115 C\C(=N/Nc1cccc(c1)C(=O)O)\c2ccc(Cl)s2 5826 27 725457 predicted 6.255 2.00043451177402 inhibitor molregno 725457 Nc1ccc(cc1)c2nc3c(Cl)cc(N)cc3[nH]2 3047 27 1685023 actual 6.539 2.00043451177402 inhibitor molregno 1685023 Cc1oc(\C=N/Nc2nc3cc(Cl)ccc3[nH]2)cc1 5825 23 769030 predicted 3.00707660975005 5.25622356375637 enhancer molregno 769030 Cc1nc2nc(COc3ccccc3)nn2c(O)c1Cl 5708 5 1008078 actual 5.654 2.00043451177402 inhibitor molregno 1008078 OC(=O)CCc1oc(cc1)c2ccc(Cl)cc2 5582 24 732319 actual 4.836 2.00043451177402 inhibitor molregno 732319 Nc1cc(ccc1Nc2ccccc2)C(F)(F)F 5571 15 791012 actual 3 5 enhancer molregno 791012 COCc1c(nnn1c2ccc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)OC 7055 5 815506 actual 5.064 2.00043451177402 inhibitor molregno 815506 NC(=O)C1C(C(=C(N)N=C1S)C#N)c2ccccc2F 5707 22 1175438 predicted 5.24358201953293 2.55077912414291 inhibitor molregno 1175438 NC(=S)N\N=C(/c1ccc(I)cc1)\c2ccccn2 7642 3 588545 predicted 3.20007706523989 5.13755814604229 enhancer molregno 588545 [I-].C[n+]1cccc2ccc3cccnc3c12 4130 3 1724590 predicted 4.29862200526019 2.87510797587517 inhibitor molregno 1724590 Nc1oc(c2ccccc2)c(n1)c3oc(cc3)P(=O)(O)O 9583 2 496636 predicted 3.40046226305759 5.03494953036231 enhancer molregno 496636 [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 309 31 496636 predicted 3.40046226305759 5.03494953036231 enhancer molregno 496636 [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 309 31 496636 predicted 3.40046226305759 5.03494953036231 enhancer molregno 496636 [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 309 31 496636 predicted 3.40046226305759 5.03494953036231 enhancer molregno 496636 [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 309 31 737672 actual 3 8.99995656838041 enhancer molregno 737672 Nc1cccc(c1)c2nc3ccccc3[nH]2 5430 16 754873 predicted 5.661 2.00043451177402 inhibitor molregno 754873 Nc1ccc2[nH]c(nc2c1)c3ccccc3 1422 26 187828 actual 5.886 2.00043451177402 inhibitor molregno 187828 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1902 23 114190 predicted 3 5.04673951347007 enhancer molregno 114190 Cc1cccc2Nc3ncccc3C(=O)Nc12 2090 2 102713 predicted 5.00578203769356 3.75672981530063 inhibitor molregno 102713 NC(=O)Nc1ccc2c(c1)[nH]c3ccccc23 1664 3 1839937 predicted 5.14 2.61450892721799 inhibitor molregno 1839937 Nc1ccc2Nc3ccc(N)cc3C(=O)c2c1 1594 3 1839938 predicted 5.14 2.51286310602354 inhibitor molregno 1839938 Nc1ccc2C(=O)c3cc(N)ccc3Nc2c1 1594 4 909461 predicted 4.7588874516729 5.09495126030241 both molregno 909461 Nc1ccc(cc1)c2oc3cc(N)ccc3n2 1407 26 804045 actual 6.539 2.00043451177402 inhibitor molregno 804045 Nc1ccc(cc1)c2oc3ccc(N)cc3n2 1407 12 1115014 actual 3 8.99995656838041 enhancer molregno 1115014 Nc1cc(N)cc(c1)c2oc3ccccc3n2 1407 2 1013038 actual 3 5.62973141792582 enhancer molregno 1013038 O=S(=O)(Nc1ccc2c[nH]nc2c1)c3ccccc3 6514 4 1350491 predicted 4.582 2.4515817330265 inhibitor molregno 1350491 CC(=O)NS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1 8575 2 724483 actual 5.07 2.00043451177402 inhibitor molregno 724483 Cc1ccccc1NS(=O)(=O)c2cccc3nonc23 6836 6 1727363 predicted 3.23396697447257 5.19930655883728 enhancer molregno 1727363 [O-][N+](=O)c1cccc(\C=C\2/N=C3SCCCN3C2=O)c1 9580 5 1679114 predicted 8.337 2.00043451177402 inhibitor molregno 1679114 Oc1cc(cc(O)c1O)C(=O)N\N=C\c2cccnc2 526 21 300914 predicted 3.0589825534911 4.99175875015252 enhancer molregno 300914 O=C1NC(=O)C2(CCC(=O)N2c3ccccc3)C(=O)N1 2355 2 832897 actual 5.678 2.00043451177402 inhibitor molregno 832897 Oc1ccccc1NS(=O)(=O)c2ccc3[nH]c(O)nc3c2 4723 5 751496 actual 4.408 2.00043451177402 inhibitor molregno 751496 COc1cccc(\C=C\c2nc(O)nc(O)c2[N+](=O)[O-])c1O 6771 11 1342852 predicted 3.10859273674286 5.1579785042783 enhancer molregno 1342852 CN(c1ccccc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-] 7148 2 1024244 actual 5.004 2.00043451177402 inhibitor molregno 1024244 Cc1ccc(Sc2ncnc3onc(C)c23)cc1 4998 14 723697 predicted 4.69128270641568 2.1267416174675 inhibitor molregno 723697 Cc1occc1c2nnc(S)n2c3ccccc3 5423 8 922131 actual 5.259 2.00043451177402 inhibitor molregno 922131 Cc1cccc(c1)n2c(S)nnc2c3occc3 5310 12 950919 predicted 5.259 2.19438345074902 inhibitor molregno 950919 Cc1ccc(cc1)n2c(S)nnc2c3occc3 5310 9 1022953 predicted 4.72167423872003 2.14491355577751 inhibitor molregno 1022953 Cc1ccccc1n2c(S)nnc2c3occc3 5310 10 135750 predicted 4.63591808333535 2.00043451177402 inhibitor molregno 135750 Sc1nc(nn1Cc2ccccc2)c3occc3 799 2 813853 actual 5.099 2.00043451177402 inhibitor molregno 813853 Sc1nnc(c2occc2)n1Cc3ccccc3 5164 19 999910 predicted 4.32413704570037 3.27924372411242 inhibitor molregno 999910 Cc1cc(O)nc(SCc2nc3ccccc3s2)n1 5712 4 282903 predicted 3.67730301246103 5.27291870580919 enhancer molregno 282903 Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1 517 4 990761 predicted 5.18967938230797 3.35077083721906 inhibitor molregno 990761 Nc1cccc(c1)c2nc3ccc(N)cc3s2 334 34 926076 predicted 4.98479607315869 3.4611396572004 inhibitor molregno 926076 Nc1ccc(cc1)c2nc3ccc(N)cc3s2 334 22 751599 actual 5.845 2.00043451177402 inhibitor molregno 751599 Nc1ccc(cc1)c2nc3cc(N)ccc3s2 334 23 980463 actual 3 5.10473535052001 enhancer molregno 980463 Cc1csc(NC(=O)CSc2oc(nn2)c3ccncc3)n1 2456 10 239088 predicted 3.33791165605866 5.04845294856045 enhancer molregno 239088 CCc1nccn1c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-] 1316 5 1302948 predicted 4.97845309002529 3.42393992271383 inhibitor molregno 1302948 N\C(=N/N=C\c1oc(cc1)c2ccc(O)c(c2)C(=O)O)\N[N+](=O)[O-] 4643 48 793360 actual 5.193 2.00043451177402 inhibitor molregno 793360 Cc1ccc(cc1)n2c(S)nnc2c3cnccn3 5395 7 1683774 actual 5.631 2.00043451177402 inhibitor molregno 1683774 Cc1ccc(\C=N\n2c(S)nnc2c3cccnc3)s1 5560 13 1687629 predicted 4.99938740711617 2.5619291064768 inhibitor molregno 1687629 Cc1ccsc1\C=N\n2c(S)nnc2c3ccccn3 5560 12 1067483 predicted 4.38695004120385 3.04190194762597 inhibitor molregno 1067483 Cc1n[nH]c2Nn3c(N=Cc12)nnc3c4ccccc4 7141 5 421307 actual 6.31 2.00043451177402 inhibitor drug HAPLOPINE COC1=C2Nc3occc3C(=C2C=CC1=O)OC 8903 2 1003246 actual 3 4.98262590393058 enhancer molregno 1003246 CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)O 6585 3 842776 actual 7.081 2.00043451177402 inhibitor molregno 842776 OC(=O)C1CSC(N1)C2=COc3ccccc3C2=O 4743 24 842776 actual 7.081 2.00043451177402 inhibitor molregno 842776 OC(=O)C1CSC(N1)C2=COc3ccccc3C2=O 4743 24 298168 actual 3 5.82557590031178 enhancer molregno 298168 Cc1oc(cc1)C(=O)Nc2ccc(O)c(c2)C(=O)O 2329 11 841054 actual 5.725 2.00043451177402 inhibitor molregno 841054 [Br-].CC(=O)N1CC[n+]2c(csc12)c3ccc(Cl)cc3 5649 15 1687411 predicted 4.66041456961223 3.99511990277781 inhibitor molregno 1687411 Cl.C\C(=N/Nc1ccc(Cl)cc1)\c2ccncc2 5065 13 1702956 actual 5.986 2.00043451177402 inhibitor molregno 1702956 Cl.C\C(=N/Nc1ccc(Cl)cc1)\c2ccccn2 5065 19 1701417 actual 6.271 2.00043451177402 inhibitor molregno 1701417 C\C(=N/Nc1cccc(Cl)c1)\c2ccncc2 5972 13 833501 actual 6.104 2.00043451177402 inhibitor molregno 833501 Clc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2 4787 15 852766 actual 7.87 2.00043451177402 inhibitor molregno 852766 Cc1c(Cl)c(nn1C)c2nnc(S)n2c3ccccc3 6074 10 365306 predicted 4.36309270725055 2.37291326394387 inhibitor molregno 365306 NC(=N)N\N=C\c1c(nc2SCCn12)c3ccc(Cl)c(c3)[N+](=O)[O-] 2795 2 1233914 actual 3 4.98262590393058 enhancer molregno 1233914 CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccsc2)c1 7814 2 1170540 predicted 4.74032614970488 2.00043451177402 inhibitor molregno 1170540 CCC(C1=CC(=O)NC(=N1)S)c2c(F)cccc2F 7589 2 1494027 predicted 4.46040647598265 3.15273539763273 inhibitor molregno 1494027 Cc1ccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c2c1 9024 2 1494026 predicted 4.46040647598265 2.97781049379668 inhibitor molregno 1494026 Cc1cccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c12 9024 2 1494029 predicted 4.46040647598265 2.97781049379668 inhibitor molregno 1494029 Cc1cccc2c(c[nH]c12)C(CC(=O)O)C(F)(F)F 9024 2 67698 predicted 4.35461021580236 2.23176448195661 inhibitor molregno 67698 OC(=O)CCCCCc1nc2c(F)c(F)cc(F)c2s1 459 2 2077205 predicted 4.42839101583502 3.5161748064248 inhibitor molregno 2077205 CC1(COc2ccc(F)cc2)Cn3cc(nc3O1)[N+](=O)[O-] 11489 5 982615 predicted 6.24575 2.36377947241432 inhibitor molregno 982615 Fc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2 4787 8 113577 predicted 3 6.96825342484675 enhancer molregno 113577 C[n+]1ccc2c(Cc3ccccc23)c1 1831 2 847292 actual 3 4.98262590393058 enhancer molregno 847292 Cc1nc2cc3ccccc3cc2n1C 5078 10 1683043 actual 6.229 2.00043451177402 inhibitor molregno 1683043 Nc1cccc(\C=C\c2ccncc2)c1 5936 10 2060350 predicted 4.77250580367635 2.86695450473067 inhibitor molregno 2060350 Nc1ccccc1\C=C\c2ccncc2 11397 2 2060351 predicted 5.57975580367635 2.39455962643816 inhibitor molregno 2060351 Nc1ccc(\C=C\c2ccncc2)cc1 11396 4 1073007 predicted 4.44672961017217 3.06368379112494 inhibitor molregno 1073007 CC(O)c1nccc2c3ccccc3[nH]c12 7169 4 832479 actual 3 5.38886035082012 enhancer molregno 832479 OC(=O)c1cccc(NCc2cccnc2)c1 6022 3 1685363 predicted 5.937 2.00043451177402 inhibitor molregno 1685363 CC(=O)O.Oc1ccc(\C=C\2/SC3=NCCCN3C2=O)cc1 5218 11 2056468 predicted 4.87348816299587 3.19755794425556 inhibitor molregno 2056468 OC(=O)C1(CCC1)Sc2ncnc3ccccc23 11380 2 1367496 predicted 3 5.36584416118456 enhancer molregno 1367496 NC(=O)Cc1csc(SCC(=O)c2ccccc2)n1 8646 7 878599 actual 3 5.23113882538659 enhancer molregno 878599 CC(=O)c1ccc(NC(=O)c2onc(C)c2)cc1 5777 5 1681501 actual 5.554 2.00043451177402 inhibitor molregno 1681501 Cc1oc(\C=N\Nc2ccc(cc2)C(=O)O)cc1 5961 15 892161 predicted 5.859 2.00043451177402 inhibitor molregno 892161 Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1 5117 20 750612 actual 3 5.28806501849961 enhancer molregno 750612 Cc1cccc(NC(=O)c2ccc(s2)[N+](=O)[O-])c1C 5163 16 1279942 predicted 3.25864578646153 5.03707553008013 enhancer molregno 1279942 CN1C(=O)[C@]23Cc4ccccc4N2C(=O)[C@@]1(CO)SS3 8048 3 103110 predicted 3.1902894602355 5.05138940132709 enhancer molregno 103110 NS(=O)(=O)Oc1cccc(c1)C(=O)c2cccc(OS(=O)(=O)N)c2 1113 2 103032 predicted 3.11986851118577 5.07140701469226 enhancer molregno 103032 NS(=O)(=O)Oc1ccc(cc1)C(=O)c2ccc(OS(=O)(=O)N)cc2 1137 3 1168837 predicted 4.34638815198557 2.89612143116584 inhibitor molregno 1168837 Cn1nc(N)c2cnc(cc12)c3ccccc3 7576 5 724663 actual 4.723 2.00043451177402 inhibitor molregno 724663 Cc1cc(N)n2ncc(c3ccccc3)c2n1 5240 21 1075767 predicted 4.45925 3.48826382320373 inhibitor molregno 1075767 Nc1cccc(c1)c2ccc3c(N)n[nH]c3c2 4182 2 912958 predicted 5.593 2.00043451177402 inhibitor molregno 912958 Nc1ccc(cc1)c2nc3cc(N)ccc3[nH]2 1422 25 371198 predicted 4.45925 3.48826382320373 inhibitor molregno 371198 Nc1ccc(cc1)c2cccc3[nH]nc(N)c23 2833 4 136316 predicted 3 5.18422084709632 enhancer molregno 136316 Cc1nc2nc(O)n(C)c2cc1c3ccncc3 1633 3 2014108 predicted 4.76739839997677 2.97413772392354 inhibitor molregno 2014108 COC(=O)c1cccc2nc(sc12)c3c(C)[nH]nc3N 11035 2 958971 actual 3 5.54967192186827 enhancer molregno 958971 COc1ccc(NN=Nc2ccc(cc2)[N+](=O)[O-])cc1 5978 15 312084 predicted 3.0531070931195 5.08061380610949 enhancer molregno 312084 CCOC(=O)c1cn(nc1C)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-] 2424 7 954430 predicted 3.03548347568712 5.15139877613873 enhancer molregno 954430 Cn1ccnc1SCC(=O)Nc2nc3ccccc3s2 5800 10 964806 predicted 5.86580006256566 3.44394084916263 inhibitor molregno 964806 CC1=NN=C2SC(=NN2C1=O)SCc3ccccc3C 4097 5 1345379 predicted 3.62302733984431 5.48182840384681 enhancer molregno 1345379 C1NNC(c2cccs2)n3c1nc4ccccc34 8535 2 870382 predicted 5.9145 2.45915729243356 inhibitor molregno 870382 Sc1nnc(c2c[nH]c3ccccc23)n1CC=C 5538 13 1699148 actual 7.696 2.00043451177402 inhibitor molregno 1699148 C\C(=N/Nc1nc2ccccc2[nH]1)\c3cccs3 3950 23 1289919 predicted 6.26734636806298 2.05372862976057 inhibitor molregno 1289919 Cc1ccsc1\C=N\Nc2nc3ccccc3[nH]2 3950 22 1731838 predicted 4.282 3.50827869721812 inhibitor molregno 1731838 NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3ccc(O)cc3 9647 2 174495 predicted 4.77140337932402 3.1036848758595 inhibitor molregno 174495 OP(=O)(O)C(c1ccccc1)c2cccc(c2)[N+](=O)[O-] 2234 2 2089922 predicted 4.30633333333333 3.70009724761909 inhibitor molregno 2089922 COc1cccc(c1)c2ccc(O)cc2 180 2 2089914 predicted 4.30633333333333 3.57435803632232 inhibitor molregno 2089914 COc1cccc(c1)c2cccc(O)c2 180 2 2089910 predicted 4.30633333333333 3.82499867149564 inhibitor molregno 2089910 COc1ccccc1c2cccc(O)c2 2665 2 248061 predicted 4.34872275834049 2.21992682781081 inhibitor molregno 248061 Oc1ccccc1Cc2ccccc2O 1402 3 1614924 predicted 4.37462882040258 2.29962350191217 inhibitor molregno 1614924 Oc1ccc(Cc2ccccc2)c(O)c1 4171 4 1952164 predicted 4.54180927771128 2.29239097534624 inhibitor molregno 1952164 Cc1cc(O)c(O)cc1c2cc(O)cc(O)c2 283 2 794689 predicted 3.10969919998839 4.99039002213805 enhancer molregno 794689 C[C@@H](C(=O)O)\C(=C\c1ccc2OCOc2c1)\C(=O)O 6265 6 461654 predicted 4.61419646118744 2.43411910775827 inhibitor drug SYMPHYOKETONE Oc1c(O)c(Br)c(C[C@H]2CCCCC2=O)c(Br)c1Br 3715 6 1703087 actual 4.813 2.00043451177402 inhibitor molregno 1703087 C\C(=N\NS(=O)(=O)c1ccc(Br)cc1)\c2oc(C)cc2 6425 5 830404 actual 5.123 2.00043451177402 inhibitor molregno 830404 [Br-].Cc1csc(Nc2cccc(Br)c2)[n+]1CC=C 6619 10 830404 actual 5.123 2.00043451177402 inhibitor molregno 830404 [Br-].Cc1csc(Nc2cccc(Br)c2)[n+]1CC=C 6619 10 1089542 predicted 4.35525612633917 2.75772392473173 inhibitor molregno 1089542 [O-][N+](=O)C(=C1NCCCN1)C(=C(Cl)Cl)Sc2ccccc2 7352 2 2090426 predicted 4.3605 3.69033281820019 inhibitor molregno 2090426 CC(C)N1C(=O)C=C(Cl)C1(O)c2ccc(Cl)cc2 11641 2 2091178 predicted 4.4575 3.15491285006487 inhibitor molregno 2091178 CC(C)(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F 11621 2 575609 predicted 4.31203787452803 3.10284907846316 inhibitor molregno 575609 Nc1ncccc1CCc2cccc(Cl)c2 4009 2 882619 predicted 4.33019176791511 3.32267815834169 inhibitor molregno 882619 Cn1c(CO)cnc1SCC(=O)c2ccc(Cl)cc2 4806 10 851780 actual 4.967 2.00043451177402 inhibitor molregno 851780 Cc1ccccc1NC(=O)Cc2nc(CCl)cs2 6036 8 2083291 predicted 4.3605 2.77775182557246 inhibitor molregno 2083291 Clc1ccc2sc(nc2c1)C(=O)N3CCCCC3 11544 2 885693 actual 6.563 2.00043451177402 inhibitor molregno 885693 Clc1ccccc1CSc2cn3CCCc3n2 5731 15 824794 actual 3 5.01737409606942 enhancer molregno 824794 COc1ccc(NC(=O)Cn2c(C)ncc2[N+](=O)[O-])cc1Cl 6588 2 327354 predicted 3.13125574693958 5.25910012169285 enhancer molregno 327354 NS(=O)(=O)c1cc(c(NC(=O)Nc2ccccc2)cc1Cl)S(=O)(=O)N 1395 5 1262491 predicted 4.26640420365313 5.5431309307961 enhancer molregno 1262491 N[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ncc(Cl)cc34 4323 2 1262487 predicted 3.39059682164101 5.29817874869325 enhancer molregno 1262487 Nc1nc(N2CCNCC2)c3oc4ncc(Cl)cc4c3n1 7943 2 1589245 predicted 4.33284229615492 3.71252718256026 inhibitor molregno 1589245 [O-][N+](=O)c1ncn(CCCCNc2nc3ccc(Cl)cc3s2)n1 9373 5 1687544 actual 3 5.65854134728041 enhancer molregno 1687544 C\C(=N\NC(=O)COc1ccccc1Cl)\Cn2cnc(n2)[N+](=O)[O-] 6289 7 1090928 actual 6.321 2.00043451177402 inhibitor molregno 1090928 CN1CC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O 6485 3 329234 predicted 3.22991984134687 5.91236516878226 enhancer molregno 329234 OP(=O)(O)C(Nc1cccc(c1)c2cc(F)cc(F)c2)P(=O)(O)O 1446 2 329196 predicted 3.24708399308058 5.8893809032137 enhancer molregno 329196 OP(=O)(O)C(Nc1cccc(c1)c2ccc(F)c(F)c2)P(=O)(O)O 1446 3 329217 predicted 3.22991984134687 5.91236516878226 enhancer molregno 329217 OP(=O)(O)C(Nc1cccc(c1)c2ccc(F)cc2F)P(=O)(O)O 1446 2 1030401 actual 5.134 2.00043451177402 inhibitor molregno 1030401 CC(=O)N1CCN=C1SCc2cccc(c2)C(F)(F)F 5380 3 833620 predicted 4.65977777777778 3.23858196323192 inhibitor molregno 833620 CC(=O)N1CCN=C1SCc2ccc(cc2)C(F)(F)F 5380 3 2091379 predicted 4.57704455423843 2.90595605200542 inhibitor molregno 2091379 COc1ccc(CCSCC(=O)C(F)(F)C(F)(F)F)cc1 11627 4 1683463 actual 5.367 2.00043451177402 inhibitor molregno 1683463 Cc1c(\C=N/NC(=O)c2ccc(F)cc2)cnn1C 4997 3 841853 actual 5.695 2.00043451177402 inhibitor molregno 841853 COc1ccc2NP(=S)(Nc2c1)Oc3ccccc3 4707 26 683235 predicted 4.48070087537057 2.73992206547933 inhibitor molregno 683235 CNc1nccc(\C=C\c2ccccc2)n1 4469 2 992646 actual 5.708 2.00043451177402 inhibitor molregno 992646 Nc1ccc(cc1)C(=O)Nc2cccc(N)c2 4486 6 775645 predicted 4.88663188063691 2.99531455831901 inhibitor drug DINALINE Nc1ccc(cc1)C(=O)Nc2ccccc2N 3049 16 878668 actual 6.038 2.00043451177402 inhibitor molregno 878668 NC(=O)Nc1ccc(Nc2ccccc2)cc1 5685 8 91763 predicted 3 5.35390633600322 enhancer molregno 91763 N#Cc1ccc2ccoc2c1N3CCNCC3 678 2 397025 predicted 4.60375 4.1515730013411 inhibitor molregno 397025 Cc1cc(oc1C(=O)N=C(N)N)c2ccccc2 3003 2 1731200 predicted 3 5.24893977428275 enhancer molregno 1731200 OC(=O)C1CCc2c(C1)cnn2c3ccncc3 9607 2 832870 actual 3 5.03476210625921 enhancer molregno 832870 [O-][N+](=O)c1ccc(N2CCCC2)c3ncccc13 6029 8 146157 predicted 4.531 4.77057572839544 both molregno 146157 OCCCc1ccc2[nH]c3nc(O)nc3cc2c1 2045 5 1700184 actual 4.961 2.00043451177402 inhibitor molregno 1700184 CN(C)\C=N\c1nc(cs1)c2ccc3OCOc3c2 5982 18 774137 predicted 4.35211236063105 2.34334281468161 inhibitor molregno 774137 Cc1ccccc1N=C(S)NNC(=O)c2occc2 5973 5 1098368 predicted 4.47402534486842 2.96476008225687 inhibitor molregno 1098368 NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 7405 2 242214 predicted 3.33156633098948 5.41906057063989 enhancer molregno 242214 OC(=O)c1csc(\N=C(/S)\NCCc2ccccc2)n1 1429 2 1431677 predicted 3.04525161832617 5.26604373670738 enhancer molregno 1431677 Cc1n[nH]c(C(=O)O)c1Cc2cccc(c2)C(=O)N 8809 2 1277591 predicted 3.2291859833063 5.18465516421827 enhancer molregno 1277591 Cc1cc(C)n(CC(=O)c2ccc(cc2)[N+](=O)[O-])n1 8034 2 774077 actual 3 5.50060235056919 enhancer molregno 774077 [O-][N+](=O)c1cccc2c(ccnc12)N3CCOCC3 1118 7 1034060 predicted 3.05890182265629 5.02935300466434 enhancer molregno 1034060 Cc1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-] 6272 5 1029544 actual 3 5.2498774732166 enhancer molregno 1029544 COc1ccc(CC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1OC 5024 20 1287381 actual 3 5.30756086282294 enhancer molregno 1287381 Cc1ccc(cc1C)S(=O)(=O)N\N=C/c2oc(cc2)[N+](=O)[O-] 3612 7 1701081 actual 3 5.60205999132796 enhancer molregno 1701081 COc1ccc(c(OC)c1)S(=O)(=O)N\N=C/c2oc(cc2)[N+](=O)[O-] 6719 7 1034362 predicted 3.16119773415734 6.9998382816657 enhancer molregno 1034362 COc1ccccc1N=C(S)Nc2ccccn2 6035 12 1232397 actual 3 8.99995656838041 enhancer molregno 1232397 COc1ccc(NC(=Nc2ccccc2)S)cn1 7809 2 736646 actual 5.281 2.00043451177402 inhibitor molregno 736646 COc1ccc2[nH]c(C)c(c3csc(N)n3)c2c1 6831 9 556843 predicted 4.2827023683588 2.74970226360296 inhibitor molregno 556843 Cc1ccccc1c2nnc(NC(=O)C3CC3)s2 3843 6 377565 predicted 3.03886619107655 5.20707697606791 enhancer molregno 377565 Cc1ccc(CNc2ncnc3[nH]cnc23)cc1 2876 2 1626028 predicted 4.37094882015314 4.01051142583003 inhibitor molregno 1626028 CCC(=O)Nc1nc(N)nc2ccc3[nH]ccc3c12 9521 3 1158911 predicted 4.37407555876389 3.49089511059461 inhibitor molregno 1158911 O=C1\C(=C\c2c[nH]cn2)\CNC/C/1=C\c3c[nH]cn3 7529 2 873471 actual 6.4 2.00043451177402 inhibitor molregno 873471 CN1C(=O)N(C)c2[nH]c(Nc3ccccc3)nc2C1=O 5043 13 57987 predicted 3 5.05677747926747 enhancer molregno 57987 [O-][N+](=O)c1cc(c2nc(ccc2c1)N3CCNCC3)[N+](=O)[O-] 1118 2 624177 predicted 3.26423133159227 5.10749376313523 enhancer molregno 624177 [O-][N+](=O)c1ccc2sc(NC(=S)NC(=O)N3CCOCC3)nc2c1 4339 12 998206 predicted 3 4.98106058920426 enhancer molregno 998206 CCC(=O)Nc1ccc(cc1)c2nn3c(C)nnc3s2 5139 2 890084 predicted 4.48299595651943 4.03690550421732 inhibitor molregno 890084 Cc1cc(nn1CC(=O)NN=C(S)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-] 6301 14 229905 predicted 3.01090150623051 5.90171169513425 enhancer molregno 229905 CNC(=O)c1cccc2ccc(OC)cc12 2194 2 617345 predicted 3.01493456069645 5.51342283115843 enhancer drug CASSIARIN C CC1Cc2nc(C)cc3cc(O)cc(O1)c23 4297 2 930939 actual 5.247 2.00043451177402 inhibitor molregno 930939 OC(=O)c1cccc2c3CCCCc3[nH]c12 6832 5 1069973 predicted 4.48257281437172 2.57434565709741 inhibitor molregno 1069973 COc1ccc2sc3C(=O)NCCCSc3c2c1 4019 2 434531 predicted 4.43094756908352 2.54045426522596 inhibitor molregno 434531 Oc1cc2CCNC(c3occc3)c2cc1O 3240 2 2091798 predicted 4.31464592091669 3.19882817625352 inhibitor molregno 2091798 Oc1ccc(CNc2ccccc2O)cc1O 6107 2 923057 predicted 4.33908987876206 3.11007151673959 inhibitor molregno 923057 COC(=O)C1=C(O)\C(=C/c2sccc2C)\N=C1C 6288 5 252350 predicted 3.10699561514126 5.99609224353968 enhancer molregno 252350 NS(=O)(=O)OCc1ccc(cc1)c2ccccc2 1816 3 753037 predicted 4.64480953080739 2.62927391061699 inhibitor molregno 753037 O=S(=O)(N1CCSC1c2occc2)c3ccccc3 6084 13 381810 predicted 4.645 3.02799332073062 inhibitor molregno 381810 Cc1ccc(CSc2ccncc2)cc1 2888 5 155854 predicted 4.29213425033785 2.5129964458132 inhibitor molregno 155854 CNc1cc(Br)cc(NS(=O)(=O)c2ccc(N)cc2)c1 141 2 2042208 predicted 3.21568135679368 5.32552379753621 enhancer molregno 2042208 CC(C)c1cc(Cl)c(I)cc1Oc2cnc(N)nc2N 11303 3 810599 actual 4.766 2.00043451177402 inhibitor molregno 810599 Clc1nnc(N2CCCCC2)c3ccccc13 5859 10 2086468 predicted 5.32848547660195 3.26856368377068 inhibitor molregno 2086468 CC(=N\N=C\1/SCC(=O)N1Cc2ccc(Cl)cc2)C 11574 7 2086464 predicted 5.32848547660195 3.26856368377068 inhibitor molregno 2086464 CC(=N\N=C\1/SCC(=O)N1Cc2cccc(Cl)c2)C 11574 7 2086460 predicted 5.32848547660195 3.26856368377068 inhibitor molregno 2086460 CC(=N\N=C\1/SCC(=O)N1Cc2ccccc2Cl)C 11574 7 1685478 actual 3 5.54967192186827 enhancer molregno 1685478 COc1ccc(\C=N\Nc2ncnc(Cl)c2N)cc1OC 4850 16 765392 actual 3 5.06963592814139 enhancer molregno 765392 Cc1c(Cl)c(nn1CCCC(=O)Nc2cccnc2)[N+](=O)[O-] 6432 4 728411 actual 3 5.10473535052001 enhancer molregno 728411 COc1ccc(Cl)cc1n2c(C)ccc2C 6439 4 2077510 predicted 5.10009500433602 2.96665124035615 inhibitor molregno 2077510 CCOC(=O)C(\C=N\OC)c1ccc(cc1)C(F)(F)F 11493 4 1113752 predicted 4.44141860122545 3.62203349087795 inhibitor molregno 1113752 Nc1ccc(CCc2ccccn2)cc1 4443 3 1539757 predicted 4.30746944626546 2.9010512665688 inhibitor molregno 1539757 CNc1ccc(cn1)c2ccccc2OC 9188 2 734586 actual 3 5.30756086282294 enhancer molregno 734586 COc1ccccc1Nc2ccc(N)cc2 1497 18 440190 predicted 4.51601580049205 2.78595861941658 inhibitor molregno 440190 OC(=O)c1ccccc1OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-] 3231 2 13068 predicted 3.05437375240758 5.09878011835653 enhancer molregno 13068 CCn1ccnc1C2COc3ccccc3O2 248 2 581724 predicted 5.595 3.70109980608642 inhibitor molregno 581724 C[C@H](N)C(=O)Nc1ccc(O)c2ccccc12 4051 2 774527 predicted 4.44799690692992 3.17502407033593 inhibitor molregno 774527 Nc1ccc(Cc2ccc(N)c(O)c2)cc1O 4763 19 376857 predicted 4.46442425546345 3.31213830380886 inhibitor molregno 376857 Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1 141 3 754838 actual 6.205 2.00043451177402 inhibitor molregno 754838 Cc1ccc(cc1)S(=O)(=O)NNc2ccccc2 5487 27 997212 actual 4.982 2.00043451177402 inhibitor molregno 997212 COc1cccc(CNC(=O)Nc2cccs2)c1 2173 20 891783 actual 5.921 2.00043451177402 inhibitor molregno 891783 CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1 6485 4 1606448 predicted 4.3293094734352 2.89062633106716 inhibitor molregno 1606448 OC(=O)[C@@H]1CC2(CN1S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])SCCS2 9415 3 397017 predicted 5.016 2.65625564680972 inhibitor molregno 397017 CNc1cc(oc1C(=O)N=C(N)N)c2ccccc2 3003 2 396974 predicted 4.45425 3.07002109917229 inhibitor molregno 396974 Cc1cccc(c1)c2oc(C(=O)N=C(N)N)c(N)c2 3003 2 1013187 actual 5.247 2.00043451177402 inhibitor molregno 1013187 Cc1cc(C)nc(NNC(=O)c2ccccc2O)n1 4868 9 1421791 predicted 4.513 3.47379571548933 inhibitor molregno 1421791 O=C(Nc1nc(n[nH]1)c2ccccc2)C3CCCO3 5299 4 1011305 predicted 6.236 2.00043451177402 inhibitor molregno 1011305 CC(=O)NNc1nc(cs1)c2ccc(NC(=O)C)cc2 5759 7 614455 predicted 7.503 2.00043451177402 inhibitor molregno 614455 CN1C(=O)N(C)C(=O)C(=CNNc2ccccc2)C1=O 4279 16 871551 actual 3 8.99995656838041 enhancer molregno 871551 [O-][N+](=O)c1ccc(cc1)N2N=C(CC2=O)N3CCOCC3 5337 15 901633 actual 7.101 2.00043451177402 inhibitor molregno 901633 NNS(=O)(=O)c1ccc2c(Cc3cc(ccc23)S(=O)(=O)NN)c1 6898 10 184122 predicted 3.03218815757602 6.14451841577437 enhancer molregno 184122 CC(=O)CCNC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-] 327 5 110665 predicted 3.01150033481416 5.79240516046115 enhancer molregno 110665 [O-][N+](=O)c1cc(c(cc1N2CC2)C(=O)N3CCOCC3)[N+](=O)[O-] 55 2 212349 predicted 3.313125 5.16634766790446 enhancer molregno 212349 [Na+].NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1 422 4 1019867 actual 5.733 2.00043451177402 inhibitor molregno 1019867 CCn1c(S)nnc1CN2C(=O)CSc3ccccc23 7016 5 771440 actual 6.178 2.00043451177402 inhibitor molregno 771440 Cc1[nH]c2ccc(cc2c1C)c3nnc(S)n3C 5276 16 807948 actual 3 5.0871501757189 enhancer molregno 807948 CCn1c(CSc2n[nH]c(N)n2)nc3cc(ccc13)C(=O)O 5137 21 168892 predicted 4.51417193601987 3.3641179341809 inhibitor molregno 168892 COc1cc(cc(OC)c1O)c2nc3c(N)nc(N)nc3[nH]2 42 3 848772 actual 8.337 2.00043451177402 inhibitor molregno 848772 Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1 3350 14 1001343 actual 5.813 2.00043451177402 inhibitor molregno 1001343 Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1 5933 15 1365778 predicted 3.06440773092283 5.19450114377988 enhancer molregno 1365778 Cc1cc(Nc2ccnc(NCc3onc(c3)C(=O)N)n2)n[nH]1 6427 4 1686425 actual 3 5.0871501757189 enhancer molregno 1686425 Cc1no[n+]([O-])c1COc2cccc(\C=N\Nc3nncn3N)c2 5416 17 1727372 predicted 3.37417115328407 5.63088130441727 enhancer molregno 1727372 Brc1cc(Br)c2nc(SCCN3CCOCC3)[nH]c2c1 9595 3 1978209 predicted 4.328525571008 4.0854735236087 inhibitor molregno 1978209 CC(C)N(Cc1cnc[nH]1)c2ccc(Br)c(Cl)c2 8857 2 183982 predicted 4.47867348400642 3.54178917082818 inhibitor molregno 183982 CC1(C)[C@@H]([C@H]1c2ccc(F)c(Br)c2)C(=O)N=C(N)N 272 2 1222294 actual 3 6.27875360095283 enhancer molregno 1222294 COc1cc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br 7794 2 145398 predicted 3.10614805086087 5.39204026707407 enhancer molregno 145398 CC(=O)NC1[C@H](O)C(C)(C)Oc2cc(c(Br)cc12)[N+](=O)[O-] 1750 2 844050 actual 4.868 2.00043451177402 inhibitor molregno 844050 CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12 7025 4 429365 predicted 5.2335 2.54411455130937 inhibitor molregno 429365 CN1CCN(CC1)c2nc3ccccc3nc2Cl 3289 2 748669 predicted 4.4866912920282 2.4854834880806 inhibitor molregno 748669 CCn1c(S)nnc1CCNC(=O)c2ccc(Cl)cc2 6679 4 587785 predicted 4.33425 3.18735206461181 inhibitor molregno 587785 CCN(CC)c1[s+]c(cs1)c2ccc(Cl)cc2 4114 3 1217575 actual 3 5.2498774732166 enhancer molregno 1217575 FC(F)Sc1ccc(NC(=O)CN2CCNC(=O)C2)cc1 7757 3 381680 predicted 4.35721751613029 3.33349955358692 inhibitor drug ACETYLTRYPTOPHANAMIDE CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N 2890 3 933046 predicted 4.4772285759851 2.55045809413479 inhibitor molregno 933046 Cc1onc(c1)C(=O)NNc2ccc(C)c(C)c2 6113 14 1685388 actual 5.435 2.00043451177402 inhibitor molregno 1685388 CC(=O)c1ccc(N\N=C/2\CCCNC2=O)cc1 6345 7 1274173 predicted 4.54667986046859 3.15841746415945 inhibitor molregno 1274173 CSc1nc(O)c(Nc2ccc(C)c(C)c2)c(O)n1 8006 2 617010 predicted 4.56925465497266 3.27677006859779 inhibitor molregno 617010 COc1ccc(Nc2cnccc2NS(=O)(=O)C)cc1 4291 3 617009 predicted 4.772375 2.80772492367621 inhibitor molregno 617009 COc1cccc(Nc2cnccc2NS(=O)(=O)C)c1 4291 2 896074 actual 3 5.78837041556533 enhancer molregno 896074 O=C(CN1C(=O)C2CCCCC2C1=O)Nc3nccs3 6517 3 1219706 actual 3 5.72015930340596 enhancer molregno 1219706 Cc1occc1C(=O)Nc2cnn(CCCC(=O)O)c2 7821 2 1262675 predicted 4.3894538246393 3.06570996577538 inhibitor molregno 1262675 COc1cc(cc(OC)c1OC)C(=O)c2sc(N)nc2N 7957 5 903670 actual 3 8.99995656838041 enhancer molregno 903670 CCOCCCNC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C#N 5073 25 785782 actual 6.249 2.00043451177402 inhibitor molregno 785782 CCc1nc(SCc2cccnc2)nc(O)c1C 5151 4 885363 predicted 5.43675 3.63913622430329 inhibitor molregno 885363 CCc1c(C)nc(SCc2cccnc2)nc1O 5151 2 725154 predicted 4.33251423971799 2.60457745843682 inhibitor molregno 725154 CCOc1ccccc1c2nnc(S)n2CC=C 5360 8 378482 predicted 3 5.29672752265203 enhancer molregno 378482 CN(C)c1ccc(cc1)C(=O)Nc2ncc(C)s2 2894 2 17359 predicted 4.66110978429427 2.95995889566505 inhibitor molregno 17359 S=C(Nc1ccccc1)OCCCc2c[nH]cn2 1613 2 886221 actual 6.931 2.00043451177402 inhibitor molregno 886221 Cc1ccc(cc1)C(=O)NCCSc2snnc2C 5677 9 711631 predicted 4.6619293051101 2.91631091198814 inhibitor molregno 711631 CC1S\C(=N\N=C\CCSc2ccccc2)\NC1=S 4609 3 535751 predicted 4.46085284323327 2.85379714929182 inhibitor molregno 535751 Cl.Cc1nc(NC(=N)N)nc2cc3CCCc3cc12 3492 3 1686035 predicted 5.525 2.00043451177402 inhibitor molregno 1686035 COc1nc(Oc2ccc(\C=N\O)cc2)nc(n1)N(C)C 6810 6 313427 predicted 3 5.18810483662618 enhancer molregno 313427 C[C@@]1(O)[C@H](O)[C@@H](CO)OC1n2cc(C#N)c3c(N)ncnc23 67 2 1233774 actual 3 6.69019608002852 enhancer molregno 1233774 COc1ccc(NC(=O)Cn2nc(C)c(c2C)[N+](=O)[O-])cn1 7767 2 2076776 predicted 5.06606854145011 3.63481396725581 inhibitor molregno 2076776 OC[C@H]1N\C(=N/OC(=O)Nc2ccc3nsnc3c2)\[C@H](O)[C@@H](O)[C@@H]1O 3275 3 1175673 predicted 3.03283979218701 5.91468465786277 enhancer molregno 1175673 CC(O)c1cccc(c1)c2c(C)onc2C 7645 4 1122907 predicted 3.08252737854733 5.50019554007722 enhancer molregno 1122907 CC(CS)C(=O)N1C(Cc2cc(O)ccc12)C(=O)O.C3CCC(CC3)NC4CCCCC4 1108 2 1122907 predicted 3.08252737854733 5.50019554007722 enhancer molregno 1122907 CC(CS)C(=O)N1C(Cc2cc(O)ccc12)C(=O)O.C3CCC(CC3)NC4CCCCC4 1108 2 1366446 predicted 3.38144609665226 6.07852046553369 enhancer molregno 1366446 COc1cc(\C=C\C(=O)OCCCO[N+](=O)[O-])ccc1O 8629 11 1514374 predicted 4.42306820289677 3.79140578490433 inhibitor molregno 1514374 C1CCC(CC1)SSc2nc3ccccc3s2 9048 2 1952885 predicted 5.14640739610867 2.18667388785894 inhibitor molregno 1952885 CCCCCC(=O)c1c(O)c(Br)c(OC)c(Br)c1O 6887 2 1978185 predicted 4.59166401174647 3.6248649455211 inhibitor molregno 1978185 CC(C)N(Cc1cnc[nH]1)c2cccc(Br)c2 8857 2 1608481 predicted 3.20857034864573 6.26389746879076 enhancer molregno 1608481 OC(=O)\C=C\C(=O)O.Brc1cncc(c1)C(=O)N2C[C@@H]3CNC[C@@H](C3)C2 9425 4 1952889 predicted 4.46496968632009 2.18667388785894 inhibitor molregno 1952889 CCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O 6887 2 1574073 predicted 4.57990647598265 2.18667388785894 inhibitor molregno 1574073 CCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O 6887 3 1446005 predicted 4.96589554623262 3.45009092657436 inhibitor molregno 1446005 CC(C)N(Cc1ncc[nH]1)c2cccc(Cl)c2 8857 2 1446003 predicted 4.93682285894696 3.44045013330547 inhibitor molregno 1446003 CC(C)N(Cc1ncc[nH]1)c2ccc(Cl)cc2 8857 2 374795 predicted 4.6887420348297 3.10126810046531 inhibitor molregno 374795 Cl.CN(C)CCC(=O)\C=C\c1ccccc1Cl 2860 2 374795 predicted 4.6887420348297 3.10126810046531 inhibitor molregno 374795 Cl.CN(C)CCC(=O)\C=C\c1ccccc1Cl 2860 2 1634278 actual 3 8.99995656838041 enhancer molregno 1634278 CC(C)(C)C1=CC(=O)N(N1)c2ccccc2 5012 27 1575283 predicted 5.08875 3.86280741151081 inhibitor molregno 1575283 CC(C)CC1=Cc2c(N)cccc2C(=O)N1 9304 2 45601 predicted 4.28342079073709 3.97694884015451 inhibitor molregno 45601 C\C(=C/CN\N=C(/C)\C(=O)O)\c1ccccc1 2136 2 46166 predicted 4.28342079073709 3.97694884015451 inhibitor molregno 46166 C\C(=N/NC\C=C\c1cccc(C)c1)\C(=O)O 2136 2 91371 predicted 4.11675 5.36474451773191 enhancer molregno 91371 COc1cc(N2CCNCC2)c3occc3c1 678 2 92249 predicted 4.11675 5.36474451773191 enhancer molregno 92249 COc1ccc(N2CCNCC2)c3occc13 678 2 550302 predicted 3.68609414819758 5.19638417888229 enhancer molregno 550302 Cl.CCOC1(COc2ccccc2O1)C3=NCCN3 933 7 550302 predicted 3.68609414819758 5.19638417888229 enhancer molregno 550302 Cl.CCOC1(COc2ccccc2O1)C3=NCCN3 933 7 1082321 actual 3 5.10473535052001 enhancer molregno 1082321 CC1C(=O)N2CCCc3cc(NS(=O)(=O)C)cc1c23 6683 2 917434 actual 3 5.03476210625921 enhancer molregno 917434 OCCN(CCO)S(=O)(=O)c1cccc2cccnc12 6061 2 969132 predicted 4.84200838213406 2.43582562358054 inhibitor molregno 969132 CC(=O)N1CCN=C1SCc2ccc(C)cc2 5380 5 1107542 actual 3 5.0871501757189 enhancer molregno 1107542 S=C(NC1CC1)N2CCCc3ccccc23 7420 3 600718 predicted 3 5.90244983639358 enhancer molregno 600718 C1CN2CCC1N(CC2)c3oc4ncccc4n3 3998 3 600717 predicted 3 5.90244983639358 enhancer molregno 600717 C1CN2CCC1N(CC2)c3oc4cnccc4n3 3998 3 861242 predicted 3.04950966618999 4.99793306862073 enhancer molregno 861242 CCc1ccc(cc1)n2nc(CO)c(n2)C(=O)NC 4695 8 1035048 actual 5.235 2.00043451177402 inhibitor molregno 1035048 Cc1onc(c1)C(=O)Nc2nnc(s2)C3CCCCC3 5905 7 835058 actual 3 5.32735893438633 enhancer molregno 835058 CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C=CSC2=N)cc1 5051 2 663463 predicted 3.25521960888811 5.18790399420796 enhancer drug FURALTADONE [O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1 5780 2 936489 predicted 3.08660155348687 5.20148522898161 enhancer molregno 936489 [O-][N+](=O)c1oc(\C=N/N2C[C@@H](CN3CCOCC3)OC2=O)cc1 5780 5 1992454 predicted 3.12182934503449 5.05510807303666 enhancer molregno 1992454 NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1 422 3 900433 predicted 3.00637407861848 5.07901863175328 enhancer molregno 900433 CN1NC(=N)c2cn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c4ncnc1c24 67 5 976592 predicted 3.00434596269442 5.20450991845683 enhancer molregno 976592 CN1NC(=N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c4ncnc1c24 67 4 193952 predicted 3.12558838975023 5.08315996783982 enhancer drug TRICIRIBINE CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ncnc1c24 67 264 738774 predicted 3.14258559196059 5.14007541918158 enhancer molregno 738774 CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c4ncnc1c24 67 11 875144 actual 3 5.12240640009291 enhancer molregno 875144 COC(=O)c1oc2CCCC3(SCCS3)c2c1C 5412 10 464000 predicted 3.23355426641187 5.21874203943617 enhancer molregno 464000 COC(=O)c1ccc(OC=C(C)C)c(OC)c1 3415 2 375307 predicted 4.4065 2.44103959517382 inhibitor drug GRANDINOL CC(C)CC(=O)c1c(O)c(C)c(O)c(C=O)c1O 1269 6 1147151 predicted 5.04174250108401 2.8608404554106 inhibitor molregno 1147151 CC(C)CC(NO)c1c[nH]c2ccc(Br)cc12 7495 3 902741 predicted 3.26190888557702 6.28513158792497 enhancer molregno 902741 Cl.Cl.CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1 4847 4 386496 predicted 4.36332142857143 4.10682875399723 inhibitor molregno 386496 Oc1ccc(Cl)cc1\C=N\CCN2CCOCC2 2911 3 568852 predicted 4.36361386409745 3.0289295831681 inhibitor molregno 568852 ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccccc1Cl 3994 2 1487471 predicted 4.48346077491333 2.49840455064742 inhibitor molregno 1487471 CCCOP1(=S)Oc2ccc(Cl)cc2CN1CC=C 8957 2 861778 predicted 4.66990718962087 2.0563063245995 inhibitor molregno 861778 CCCCCC(=O)c1c(O)cc(OC)c(Cl)c1O 6887 5 676239 predicted 3.00575016740708 5.05996245773917 enhancer molregno 676239 Br.CN1CCc2cccc3CCC(C1)c23 2043 5 862754 predicted 5.946 2.00043451177402 inhibitor molregno 862754 Cl.Nc1ccc2[nH]c(nc2c1)C3CCCCC3 5424 10 1446004 predicted 4.79420321278911 3.15218690980032 inhibitor molregno 1446004 CC(C)N(Cc1ncc[nH]1)c2ccccc2 8857 2 1446038 predicted 4.41976937515911 2.4997301065459 inhibitor molregno 1446038 CC(C)N(Cc1c[nH]cn1)c2ccccc2 8858 2 1975567 predicted 4.79420321278911 2.84191821529846 inhibitor molregno 1975567 CCN(Cc1cnc[nH]1)c2cccc(C)c2 4852 2 963662 predicted 3.0865251217778 5.18779493661632 enhancer molregno 963662 CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N 4753 17 159965 predicted 5.06432904473006 2.62678089683816 inhibitor molregno 159965 CSc1nc(CC(C)(C)C)nc(OCC(=O)O)c1C#N 532 2 908374 predicted 3.24082849404848 5.72400528046601 enhancer molregno 908374 COCCN=C(S)Nc1cc(OC)c(OC)cc1C#N 6483 5 590484 predicted 4.44722585922718 3.371957958928 inhibitor molregno 590484 CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C 4180 2 2081476 predicted 4.52862231304351 2.2984175135099 inhibitor molregno 2081476 CCc1ccc2nc(NC(=O)NC(C)C)sc2c1 11509 2 753250 actual 5.748 2.00043451177402 inhibitor molregno 753250 SC1=NC2(CCCCC2)NN1c3ccccc3 5394 13 963855 predicted 4.3384593304343 2.39489347949171 inhibitor molregno 963855 COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1 6939 3 202145 predicted 3.19684797677964 5.24417494572526 enhancer molregno 202145 CN(CC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1)C(=N)N 2189 4 859483 predicted 3.00673492869487 5.03650378062498 enhancer molregno 859483 NC1=NC2=C(N(CC=C)C(=O)N2C3OC(CO)C(O)C3O)C(=O)N1 364 3 435975 predicted 3.34614401177852 5.82753789212658 enhancer molregno 435975 CC1CCCC(C)N1[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-] 3198 2 1448100 predicted 3.0853646631799 5.09685581818102 enhancer molregno 1448100 Nc1nc(CN2C=CC(=O)C(=C2)S(=O)(=O)N)nc(n1)N3CCOCC3 8843 5 756435 actual 4.949 2.00043451177402 inhibitor molregno 756435 CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1 6358 11 756435 actual 4.949 2.00043451177402 inhibitor molregno 756435 CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1 6358 11 1004213 actual 3 5.06963592814139 enhancer molregno 1004213 OC(=O)C(=O)O.Brc1cccc(OCCN2CCCCC2)c1 5434 6 1487474 predicted 4.59067979206617 2.92019661008864 inhibitor molregno 1487474 CCOP1(=S)Oc2cc(Cl)c(Cl)cc2CN1CC(C)C 8957 2 1952888 predicted 4.89808671055965 2.86885919386446 inhibitor molregno 1952888 CCCCCCc1c(O)c(Cl)c(OC)c(Cl)c1O 199 2 1839234 predicted 4.38085602492206 3.00645249555613 inhibitor molregno 1839234 CC(C)Oc1ccc(Cl)cc1[C@@H]2C[C@H]2CN.OC(=O)C(F)(F)F 10061 3 1839235 predicted 4.3777413088562 3.11625466309523 inhibitor molregno 1839235 CC(C)Oc1ccc(Cl)cc1[C@H]2C[C@@H]2CN.OC(=O)C(F)(F)F 10061 4 211913 predicted 4.41311780390201 3.91892642420039 inhibitor molregno 211913 [I-].C[N+]1(C)CCN(CC1)c2cccc(c2)C(F)(F)F 763 3 214833 predicted 4.33425 3.66069108265106 inhibitor molregno 214833 C[N+]1(C)CCN(CC1)c2cccc(c2)C(F)(F)F 763 6 854318 actual 3 5.03476210625921 enhancer molregno 854318 Fc1ccccc1OCCCN2CCOCC2 5576 6 756241 predicted 5.529 2.00043451177402 inhibitor molregno 756241 CC(=O)Nc1ccc(cc1)N2CCCCC2 5716 6 1961158 predicted 4.40981896789979 3.84849700906806 inhibitor molregno 1961158 CCC(=O)NCC1CCc2ccccc2N1 10813 2 622649 predicted 4.4577833239325 2.82618582043149 inhibitor molregno 622649 OP(=O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)P(=O)(O)O 4327 2 883626 actual 3 8.99995656838041 enhancer molregno 883626 CCS(=O)(=O)NCc1ccc2c(cc(C)n2C)c1 5126 9 838158 actual 5.04 2.00043451177402 inhibitor molregno 838158 CC(C)c1cc(C(=O)N)c(NC(=O)C2CCC2)s1 6630 3 910806 actual 3 5.03476210625921 enhancer molregno 910806 CC1CCc2nc(NC(=O)C3CCCO3)sc2C1 5299 18 799666 actual 3 8.99995656838041 enhancer molregno 799666 Nc1sc2CCCCc2c1C(=O)NC3CCS(=O)(=O)C3 5265 17 553920 predicted 3 5.07771189599828 enhancer molregno 553920 CC\N=C(/S)\[C@@]1(CCCC[S+]1[O-])c2cccnc2 91 2 256919 predicted 4.3229829612694 3.21077062660455 inhibitor molregno 256919 CO\N=C(/C)\c1ccccc1NCC2=NCCN2 1083 4 879710 actual 3 8.99995656838041 enhancer molregno 879710 CCCSc1nc(N)c2c3CCN(C)Cc3sc2n1 5478 12 856956 predicted 3.19341546317979 5.36689011637014 enhancer molregno 856956 CC(C)Sc1nc(N)c2c3CCN(C)Cc3sc2n1 5478 20 73445 predicted 3.29298363785498 6.07601567416372 enhancer molregno 73445 CN1CCN(CC1)S(=O)(=O)c2ccc3nc(N)nc(N)c3c2 651 3 1169638 predicted 3.24565647598264 5.40320571977074 enhancer molregno 1169638 CCOP(=O)(OCC)C(Cc1ccccc1)N=C=S 7570 5 298532 predicted 5.13306714551854 2.3634182437659 inhibitor molregno 298532 CCCC\C=C\C=C\[C@@]1(C)SC(=CC1=O)O 415 3 1475636 predicted 3.15856310080462 5.44352178097451 enhancer molregno 1475636 CC12OC(C)(C3OOC1O3)C4CCCCC2C4=O 1516 5 1475635 predicted 3.14201022600963 4.99164834736622 enhancer molregno 1475635 CC12OOC(O1)C3OC2(C)C4CCCCC3C4=O 1516 3 889409 actual 3 8.99995656838041 enhancer molregno 889409 Cl.CCN1CCCC1CNS(=O)(=O)c2ccc(Br)cc2 6375 5 1487472 predicted 5.24966703570879 3.02177788818022 inhibitor molregno 1487472 CCOP1(=S)Oc2ccc(Cl)cc2CN1CC(C)C 8957 2 971957 predicted 4.955 2.00043451177402 inhibitor molregno 971957 CC1CCCCN1c2ccc(N)cc2C(=O)N 5948 7 724544 actual 3 5.30756086282294 enhancer molregno 724544 Cc1ccc(N)cc1NC(=O)CN2CCOCC2 6815 4 1085274 actual 5.12 2.00043451177402 inhibitor molregno 1085274 COc1ccc(N)cc1NC(=O)CN2CCCC2 4945 6 752754 actual 3 5.14017870316504 enhancer molregno 752754 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(C)CC2 6104 3 965241 predicted 3.01697610136611 5.21127199573693 enhancer molregno 965241 CS(=O)(=O)c1ccc(NCCN2CCOCC2)c(c1)[N+](=O)[O-] 6647 2 846458 actual 5.662 2.00043451177402 inhibitor molregno 846458 CN(C)c1ccc(cc1)C(=S)N2CCNCC2 3475 2 1310833 predicted 3.00711908495012 5.34051428461441 enhancer molregno 1310833 CN1C(=O)N(C)c2nc(C[N+]3([O-])CCOCC3)n(C)c2C1=O 8272 2 1385695 predicted 3 4.99019512100109 enhancer molregno 1385695 CCNC(=O)N=NNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 67 5 1701310 actual 3 5.06963592814139 enhancer molregno 1701310 Cl.COc1ccc(\C=N\NC(C)(C)C)c(OC)c1 5044 9 776208 actual 3 5.2498774732166 enhancer molregno 776208 CC(O)CNCCCOc1cc(C)ccc1[N+](=O)[O-].OC(=O)C(=O)O 5540 8 2023307 predicted 4.32829223333414 4.19227845767619 inhibitor molregno 2023307 CCCNC(=O)c1ccc(s1)N2CCCCC2 10360 3 837624 predicted 5.761 2.00043451177402 inhibitor molregno 837624 Cl.CCN1CCN(CC1)c2ccc(N)cc2C 5208 11 1833141 predicted 3 5.15039442328661 enhancer molregno 1833141 O=C1CCCN1C2CC(=NO2)CCN3CCCC3 10028 2 1300682 predicted 4.37785602492206 2.96737507169974 inhibitor molregno 1300682 CCOC(=O)c1csc(NC(=O)CCN(CC)CC)n1 8357 2 812512 predicted 3.07576311559524 5.08391438993917 enhancer molregno 812512 CCSc1oc(nn1)[C@@H]2CCCN2C(=O)OC(C)(C)C 6478 3 1163221 predicted 3.07310745597551 5.07534595372827 enhancer molregno 1163221 Cl.CN1CC(=O)N(CC(=O)NO)C(=O)C12CCCCCC2 7544 2 79110 predicted 3.06111396491799 5.29806915159834 enhancer molregno 79110 COc1ccc(cc1C(=O)NC(C)CN(C)C)S(=O)(=O)N 1057 5 1424172 predicted 3.09376531584793 5.14673472632604 enhancer molregno 1424172 NC1=Nc2c(ncn2CCN(CCCC(=O)O)CCP(=O)(O)O)C(=O)N1 8752 2 1311309 predicted 4.33278295379268 3.03768899578984 inhibitor molregno 1311309 CN(C)CC1CCC(=C2CCCC2)C1=O 7886 2 1488199 predicted 3.10071684650197 5.24549186458385 enhancer drug TREHAZOLIN OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O 611 2 543410 predicted 3.02005300434265 4.98278681841368 enhancer molregno 543410 Cl.CC(C)(CCCCCCn1ccnc1)C(=O)O 1295 2 543434 predicted 3.02935628419675 4.98278681841368 enhancer molregno 543434 Cl.CC(C)(CCCCCCC(=O)O)n1ccnc1 1300 2 543412 predicted 3.67640150623051 5.16520736350099 enhancer molregno 543412 Cl.CC(C)(CCCCn1ccnc1)CCC(=O)O 1295 2 1382812 predicted 3 5.38886035082012 enhancer drug RANITIDINE HYDROCHLORIDE Cl.CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1 28 2 1382812 predicted 3 5.38886035082012 enhancer drug RANITIDINE HYDROCHLORIDE Cl.CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1 28 2 620275 actual 3 5.38886035082012 enhancer molregno 620275 Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1 28 8 620275 actual 3 5.38886035082012 enhancer molregno 620275 Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1 28 8 620275 actual 3 5.38886035082012 enhancer molregno 620275 Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1 28 8 754749 predicted 3.0139920348297 5.38886035082012 enhancer molregno 754749 Cl.CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1 28 3 754749 predicted 3.0139920348297 5.38886035082012 enhancer molregno 754749 Cl.CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1 28 3 1153672 predicted 3.00162809283832 5.38734405047448 enhancer chemblDrug RANITIDINE CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1 28 33 752880 actual 5.469 2.00043451177402 inhibitor molregno 752880 CCN(CC)CCNS(=O)(=O)c1ccc(cc1)C(=O)NN 6513 5 827678 predicted 3 5.04309735257291 enhancer molregno 827678 CN(C)S(=O)(=O)c1c(C)nn(CC(=O)NC2CCS(=O)(=O)C2)c1C 6674 2 1992424 predicted 3 5.18057936508087 enhancer molregno 1992424 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)NCC3CCCCN3 422 3 291152 predicted 3 5.24174930048184 enhancer molregno 291152 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O 5 2 213318 predicted 3.21209750278794 5.4593751974481 enhancer molregno 213318 CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 438351 predicted 4.36220405123936 3.75158847515662 inhibitor molregno 438351 CCCCCCCCCCSCC(=O)C(F)(F)F 3185 6 676081 predicted 3.16421071498029 5.24294840327054 enhancer molregno 676081 CN(CC#CCN1CCCC1)C(=O)CCCN.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F 1286 3 2060510 predicted 4.33657238920513 2.69365714028651 inhibitor molregno 2060510 CCCCCCCOCCc1scnc1C 11390 2 1741118 predicted 4.47059974717187 3.37089860042448 inhibitor molregno 1741118 S=C1SSCCN1CCCCC2CCCCC2 9692 2 477029 predicted 3 5.04452363101907 enhancer molregno 477029 CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)C)C(=O)O 5 3 1828129 predicted 3.19684797677964 6.08545157531361 enhancer molregno 1828129 NC1=Nc2c(ncn2CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)C(=O)N1 8752 2 1828131 predicted 3.10983087896569 5.50801145322564 enhancer molregno 1828131 NC1=Nc2c(ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)C(=O)N1 8752 2 1495047 predicted 4.383992501084 3.13090221786293 inhibitor molregno 1495047 C[C@H]1COP(=S)(N1)OC\C=C(/C)\CCC=C(C)C 9021 3 472353 predicted 4.33425 2.84754966505916 inhibitor molregno 472353 CCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F 3405 2 990225 predicted 3 5.07482054923238 enhancer molregno 990225 O[C@H](CN1CCCCC1)CN2CCN(CC2)C=O 7031 2 551395 predicted 3 5.12933115342754 enhancer molregno 551395 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N 138 7 551395 predicted 3 5.12933115342754 enhancer molregno 551395 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N 138 7 1073631 predicted 3.02525598260577 5.17614378596434 enhancer molregno 1073631 CN(C1CNC(=NC1=O)NC(=O)N)C(=O)C[C@@H](N)CCCN\C(=N/O)\N 138 2 1672560 predicted 4.52485714285714 2.57816859108107 inhibitor molregno 1672560 CCCCCCCCCCCCSC#N 9542 2 1741117 predicted 5.12622441235771 3.36047002818279 inhibitor molregno 1741117 CCCCCCCCCCN1CCSSC1=S 9692 2 140857 predicted 3.42120925326184 5.34244794576468 enhancer molregno 140857 CC(=CCC\C(=C\CCCC(P(=O)O)P(=O)(O)O)\C)C 253 2 275996 predicted 4.29526536724058 2.87893653185885 inhibitor molregno 275996 CC1(C)CC(CC(C)(C)N1O)OP(=S)(NCCCl)NCCCl 1485 2 164222 predicted 3.02525598260577 5.23943104129525 enhancer molregno 164222 CN([C@@H](CCCCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 822 2 1365846 predicted 3.11462665440604 6.85296542043592 enhancer molregno 1365846 [O-][N+](=O)c1cc(c(Oc2ccc(cc2)C#N)cc1Cl)[N+](=O)[O-] 3528 8 93145 predicted 3.2427270725116 5.29775197794767 enhancer molregno 93145 O=C1OC(=O)c2c1[nH]cc3nc4ccccc4c23 1130 17 486345 predicted 5.0515 2.43063748359231 inhibitor molregno 486345 OC(=O)c1cc2oc(cc2[nH]1)c3ccc(Cl)cc3Cl 3474 2 226116 predicted 5.2172799315353 2.49563515118006 inhibitor molregno 226116 OC(=O)c1cc(ccc1Oc2ccc(Cl)c(Cl)c2)[N+](=O)[O-] 824 2 622477 predicted 4.45433512056191 2.25141708518113 inhibitor molregno 622477 Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3ccc[n+]([O-])c3Cl 4311 2 2092374 predicted 4.3605 2.5078453758078 inhibitor molregno 2092374 Fc1ccc(c(F)c1)c2oc(cc2)C(=O)n3cncn3 11667 3 2092375 predicted 4.3605 2.56894424942729 inhibitor molregno 2092375 Fc1cccc(F)c1c2oc(cc2)C(=O)n3cncn3 11667 2 727908 actual 3 8.99995656838041 enhancer molregno 727908 FC(F)(F)C1=Nc2c(C=O)ccc3cccc(N1)c23 4659 26 785064 actual 3 8.99995656838041 enhancer molregno 785064 [O-][N+](=O)c1cc(ccc1n2nnc3ccccc23)C(F)(F)F 7371 4 2086823 predicted 5.04075 3.3786312954529 inhibitor molregno 2086823 Fc1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F 11577 2 2082316 predicted 4.67436642898291 4.2318827820007 inhibitor molregno 2082316 Fc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F 11565 3 452126 predicted 3.12259243280746 5.39095572295646 enhancer molregno 452126 [O-][N+](=O)c1ccc(\C=C(/C#N)\c2nc3cccnc3[nH]2)s1 3364 13 647889 predicted 4.32961190010153 3.35040592760475 inhibitor molregno 647889 Oc1cc(Br)c(cc1O)C(=O)c2cc(Br)ccc2O 1986 2 2086979 predicted 4.67566208956584 3.76674477069316 inhibitor molregno 2086979 Oc1ccc(Cl)cc1C(=O)Nc2ccc(Br)cc2F 973 2 2086981 predicted 4.64735602492206 2.92132328310665 inhibitor molregno 2086981 Oc1ccc(Br)cc1C(=O)Nc2ccc(F)cc2F 973 2 895922 actual 3 5.05217801166507 enhancer molregno 895922 [O-][N+](=O)c1cccnc1N2N=CN(C2=O)c3ccc(Br)cc3 5962 14 451476 predicted 3.29331893045052 6.5111331699229 enhancer molregno 451476 Clc1ccc(Nc2nc3cc(I)ccc3[nH]2)cc1Cl 2848 2 1685728 actual 5.315 2.00043451177402 inhibitor molregno 1685728 Sc1nnc(c2occc2)n1\N=C\c3cccc(Cl)c3Cl 5341 12 1681822 predicted 5.315 2.04634116197886 inhibitor molregno 1681822 Sc1nnc(c2occc2)n1\N=C\c3ccc(Cl)cc3Cl 5341 16 2819 predicted 4.37896041327094 3.04205196104595 inhibitor chemblDrug TICRYNAFEN OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl 513 8 2086976 predicted 4.48998381023861 2.9640954614907 inhibitor molregno 2086976 Oc1ccc(F)cc1C(=O)Nc2ccc(Cl)cc2F 973 2 1579642 predicted 4.28032251018528 3.36495865636091 inhibitor molregno 1579642 FC(F)(F)c1cccc(Cl)c1C(=O)Nc2ccncc2 9320 4 154020 predicted 3.2413094734352 5.20669439408107 enhancer molregno 154020 NS(=O)(=O)c1cc(c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl)S(=O)(=O)N 1395 4 2092371 predicted 4.42871770352998 3.55984236317782 inhibitor molregno 2092371 Clc1cccc(c1)c2oc(cc2)C(=O)n3cncn3 11667 2 2092368 predicted 4.59309101796465 3.21754145117892 inhibitor molregno 2092368 Clc1ccc(cc1)c2oc(cc2)C(=O)n3cncn3 11667 3 2092370 predicted 4.3605 2.6322584866488 inhibitor molregno 2092370 Clc1ccccc1c2oc(cc2)C(=O)n3cncn3 11667 2 778230 actual 3 5.10473535052001 enhancer molregno 778230 [O-][N+](=O)c1oc(cc1)C(=O)Nc2cc(Cl)ccc2n3cncn3 4870 17 486344 predicted 4.73 3.17252959156206 inhibitor molregno 486344 OC(=O)c1cc2oc(cc2[nH]1)c3cccc(Cl)c3 3474 2 486403 predicted 4.7145 2.41329067814735 inhibitor molregno 486403 OC(=O)c1cc2occ(c3cccc(Cl)c3)c2[nH]1 3473 2 486402 predicted 4.7145 2.41329067814735 inhibitor molregno 486402 OC(=O)c1cc2occ(c3ccc(Cl)cc3)c2[nH]1 3473 2 151075 predicted 3.31102457136463 5.50019554007722 enhancer molregno 151075 Oc1nc2ccc(cc2s1)c3cccc(Cl)c3 1469 2 2008833 predicted 4.428 2.89876484096536 inhibitor molregno 2008833 FC(F)(F)Oc1ccc2nc([nH]c2c1)c3ccccn3 11024 2 2086975 predicted 4.4575 3.0896904869637 inhibitor molregno 2086975 Oc1ccc(F)cc1C(=O)Nc2ccc(F)cc2F 973 2 2086988 predicted 4.56246245607028 2.48624078572833 inhibitor molregno 2086988 Oc1ccc(I)cc1C(=O)Nc2ccc(I)cc2F 973 2 705276 actual 5.495 2.00043451177402 inhibitor molregno 705276 Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2ccccc2F 1001 48 823246 actual 3 5.78837041556533 enhancer molregno 823246 Nc1oc(c2occc2)c(c3occc3)c1C#N 4742 23 2000787 predicted 4.32179550898233 3.11143680817255 inhibitor molregno 2000787 OC(=O)c1ccc(cc1O)n2cc(C#N)c(c2)C(=O)O 11176 2 1568111 predicted 4.78458459000021 3.34113620433529 inhibitor molregno 1568111 [O-][N+](=O)c1cc2cn[nH]c2c3c4ccccc4[nH]c13 9252 6 1612078 predicted 3.049742501084 5.15764470551545 enhancer molregno 1612078 [O-][N+](=O)c1cccc(c1)c2onc(n2)c3cccnc3 9448 4 887901 actual 3 5.06963592814139 enhancer molregno 887901 OC(=O)c1cccc(Nc2ccc(c3nonc23)[N+](=O)[O-])c1 4709 7 815657 actual 3 5.15806815492241 enhancer molregno 815657 OC(=O)c1ccccc1Nc2ccc(c3nonc23)[N+](=O)[O-] 4709 14 775403 actual 3 5.05217801166507 enhancer molregno 775403 [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2nnnc2c3ccccc3 4638 24 2076327 predicted 3 4.99335507807408 enhancer molregno 2076327 Oc1ccc2C(=O)C=C(Oc2c1)c3occc3 11466 2 422308 predicted 3.25280928588217 5.01053703957955 enhancer molregno 422308 Oc1ccc(Cc2cc(Br)c(O)c(Br)c2)cc1Br 3169 6 1315365 predicted 3.02300066962833 6.06194053782268 enhancer molregno 1315365 Brc1ccc2[nH]nc(c3ccccc3)c2c1 8461 35 1264556 predicted 3.99937071433832 5.21032105811805 enhancer molregno 1264556 NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c3ccc(Br)cc3 7952 4 397367 predicted 4.55476968323215 2.82215232549472 inhibitor molregno 397367 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Br)[N+](=O)[O-] 3010 3 1831564 predicted 5.17890478663362 2.57362655743862 inhibitor molregno 1831564 Nc1nc(O)c2nc([nH]c2n1)c3c[nH]c4cccc(Br)c34 10008 6 812380 predicted 4.72841352559011 2.93457044289088 inhibitor molregno 812380 ON1N(C(=O)Nc2cc(Cl)c(Cl)cc12)c3ccccc3 5357 4 920999 actual 3 5.01737409606942 enhancer molregno 920999 CC(OC(=O)c1ccc(s1)[N+](=O)[O-])C(=O)Nc2ncc(Cl)cc2Cl 5699 13 29533 predicted 4.43267398838982 2.20285379258832 inhibitor molregno 29533 OC(=O)c1ccccc1Nc2ccc(Cl)c(Cl)c2 450 2 1365672 predicted 4.36455717912693 2.99173546631302 inhibitor molregno 1365672 Oc1cc(Cl)ccc1C(=O)Nc2cccc(Cl)c2 1762 4 29424 predicted 4.44873517955689 2.43180757363714 inhibitor molregno 29424 OC(=O)c1ccccc1Nc2cc(Cl)cc(Cl)c2 450 8 1446735 predicted 4.41964086488252 2.84325297704488 inhibitor molregno 1446735 Clc1ccc(Cn2ccnn2)c(NS(=O)(=O)c3cc(Cl)c(Cl)s3)c1 8849 4 1493099 predicted 4.34568937264017 3.18006634496351 inhibitor molregno 1493099 CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC(=O)O)sc3cc2Cl 9006 8 2082300 predicted 5.23475 2.52332655345884 inhibitor molregno 2082300 Clc1cc(c2ccccc2)c3cn[nH]c3c1 11564 2 99689 predicted 3 5.15304199151461 enhancer molregno 99689 CON1C(=O)c2ccc(Cl)cc2C3(CC(=O)NC3=O)C1=O 69 2 983135 actual 3 8.99995656838041 enhancer molregno 983135 Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1 5294 13 532467 predicted 3.07595171562383 4.99808807177663 enhancer molregno 532467 Clc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1 3979 2 460690 predicted 3.01774533523996 7.12485771223047 enhancer molregno 460690 Nc1nc(nn1C(=O)c2ccccc2Cl)c3occc3 799 5 736970 predicted 3.09783029543806 8.7880486049986 enhancer molregno 736970 Nc1nc(nn1C(=O)c2occc2)c3ccc(Cl)cc3 5341 5 460614 actual 3 8.99995656838041 enhancer molregno 460614 Nc1nc(nn1C(=O)c2ccc(Cl)cc2)c3occc3 799 11 397384 predicted 4.59254551427042 2.89138275448291 inhibitor molregno 397384 Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-] 3010 7 1686148 predicted 4.46687439314586 2.24423545370945 inhibitor molregno 1686148 Sc1nnc(c2cccc(Cl)c2)n1\N=C\c3occc3 4795 10 273393 predicted 3.19441144427996 4.99555519256609 enhancer molregno 273393 Nc1nc(O)c2c(Sc3ccncc3)c(Cl)ccc2n1 1239 5 1304083 predicted 4.33071245607028 3.5148483224319 inhibitor molregno 1304083 CSc1nc(Cl)c2C(O)n3c(Sc2n1)nc4ccccc34 8293 2 147635 predicted 4.34180013443098 3.75700872410096 inhibitor molregno 147635 Cn1cnc2c(Nc3nc4ccccc4s3)nc(Cl)nc12 1065 4 711662 predicted 4.325 3.37319981465224 inhibitor molregno 711662 OC(=O)c1cc(cc(Cl)c1O)c2ccccc2 1632 3 1779882 predicted 5.1065 3.53372168958192 inhibitor molregno 1779882 Cc1nc(SCc2cccc(F)c2F)nc(O)c1C#N 5555 2 976961 actual 5.291 2.00043451177402 inhibitor molregno 976961 Fc1ccc(cc1F)S(=O)(=O)Nc2ccc3OCOc3c2 6690 3 441850 predicted 4.52336559061216 3.16514245405952 inhibitor molregno 441850 OC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccccc2 3224 2 2059835 predicted 3.24521337810571 6.86112629166339 enhancer molregno 2059835 COC(=O)CSc1c(F)c(F)c2cc(sc2c1F)C(=O)OC 11381 3 2082302 predicted 4.59817098517352 3.53521374083318 inhibitor molregno 2082302 Fc1cc(c2ccccc2)c3cn[nH]c3c1 11564 2 898094 predicted 3.02755174137062 5.96768957551855 enhancer molregno 898094 Fc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1 4687 7 1961100 predicted 4.48403491229497 2.79291474896305 inhibitor molregno 1961100 [C-]#[N+]c1ccccc1c2ccccc2 10816 2 532572 predicted 4.68937722390845 3.95085475224959 inhibitor molregno 532572 Cl.Nc1c2ccccc2nc3cc(ccc13)[N+](=O)[O-] 1900 3 889583 actual 3 4.98262590393058 enhancer molregno 889583 O=C(Nc1ccc2nccnc2c1)c3occc3 4843 15 1276175 predicted 4.45075 2.63311980664023 inhibitor molregno 1276175 Oc1ccccc1c2nc3ccc(cc3[nH]2)[N+](=O)[O-] 8014 2 875912 predicted 4.33963525707701 2.3602331954553 inhibitor molregno 875912 Cc1snc(SCC(=O)c2ccc(cc2)[N+](=O)[O-])c1C#N 5367 29 1414907 predicted 3 5.45770192344088 enhancer molregno 1414907 [O-][N+](=O)c1ccc(NC(=O)c2cccc(c2)[N+](=O)[O-])cc1 6437 2 1441468 predicted 3.05672052032206 5.37728415674633 enhancer molregno 1441468 [O-][N+](=O)c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1 8839 2 1619416 predicted 5.1555 4.25519783662296 inhibitor molregno 1619416 O=C(Nc1cccnc1)c2ccc3ncsc3c2 6613 3 1619417 predicted 5.1555 4.15604620002088 inhibitor molregno 1619417 O=C(Nc1cccnc1)c2ccc3scnc3c2 6613 3 799695 actual 5.874 2.00043451177402 inhibitor molregno 799695 O=C(Nc1ccncc1)c2ccc3ncsc3c2 6613 3 145597 predicted 4.65724250108401 3.38996270894866 inhibitor molregno 145597 Oc1nc2ccc(cc2n3ccnc13)n4ccnc4 282 2 1406608 predicted 4.596 2.82708102081211 inhibitor molregno 1406608 [O-][N+](=O)c1ccccc1N2N=Nc3ccccc3C2=N 3845 3 1305304 predicted 3 5.14941304715016 enhancer molregno 1305304 [O-][N+](=O)c1oc(\C=N\N2C(=O)NN=C2c3ccccc3)cc1 8218 6 1681526 actual 3 5.19426522798427 enhancer molregno 1681526 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N\N=C\c2ccccn2 4908 17 1684303 predicted 4.29483712071638 3.62748226984421 inhibitor molregno 1684303 Oc1ccc(cc1\C=N\Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 4730 16 1178519 predicted 4.72228827151262 3.31657582064986 inhibitor molregno 1178519 ONC(=O)c1cnc(Nc2nnc(s2)c3ccc(cc3)[N+](=O)[O-])nc1 2854 3 486342 predicted 4.97565647598264 3.02730114750025 inhibitor molregno 486342 OC(=O)c1cc2oc(cc2[nH]1)c3ccccc3 3474 2 1078419 predicted 4.3638624853554 2.95342420699346 inhibitor drug CLAUSINE O Oc1ccc2c(c1)[nH]c3cc(O)c(C=O)cc23 1492 3 700453 predicted 4.54866127098693 2.47697220113612 inhibitor molregno 700453 Oc1ccc2nc(sc2c1)c3cc(O)cc(O)c3 334 3 68397 predicted 4.57178680223769 2.40949910753135 inhibitor molregno 68397 Oc1ccc2nc(sc2c1)c3ccc(O)c(O)c3 334 5 700481 predicted 4.54866127098693 2.40949910753135 inhibitor molregno 700481 Oc1ccc(cc1)c2nc3cc(O)cc(O)c3s2 334 2 68799 predicted 4.44150134549014 2.67100159943879 inhibitor molregno 68799 Oc1ccc(cc1)c2nc3c(O)cc(O)cc3s2 334 8 68869 predicted 4.57178680223769 2.61290790336345 inhibitor molregno 68869 Oc1ccc(cc1)c2nc3cc(O)c(O)cc3s2 334 5 700454 predicted 4.54866127098693 2.46010392773493 inhibitor molregno 700454 Oc1cc(O)cc(c1)c2nc3cccc(O)c3s2 4529 3 313143 predicted 4.28563058177858 2.66536081644341 inhibitor molregno 313143 Oc1ccc(c(O)c1)c2noc3cc(O)ccc23 2436 4 313052 predicted 4.28563058177858 2.6677158542349 inhibitor molregno 313052 Oc1ccc(c(O)c1)c2noc3ccc(O)cc23 2436 3 333689 predicted 3 5.29014110387729 enhancer molregno 333689 OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O 2574 2 245506 predicted 4.46799343137299 2.53874491886198 inhibitor molregno 245506 Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2ccccc2 1001 2 1350801 predicted 3.16087185029663 5.33167106516902 enhancer molregno 1350801 OCCOc1c(Br)cc(Br)cc1Oc2ccc(Br)cc2Br 8578 2 728512 actual 3 8.99995656838041 enhancer molregno 728512 Nc1c(Cl)cc(NC(=O)c2ccccc2C(=O)O)cc1Br 6280 5 257632 predicted 4.85800539529295 4.18051799774391 inhibitor molregno 257632 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(Br)cc2 424 2 258342 predicted 4.76266140898527 3.78942438700001 inhibitor molregno 258342 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(Br)c2 424 3 903727 predicted 3.25380924405573 5.1187562413571 enhancer molregno 903727 CC1=NOC(=O)/C/1=C/c2ccc(OCC#C)c(Br)c2 6608 13 879149 actual 5.272 2.00043451177402 inhibitor molregno 879149 OC(=O)c1c2CSCn2c(c3ccc(Br)cc3)c1C(=O)O 5806 5 1698922 predicted 4.91658047648287 3.40997695812441 inhibitor molregno 1698922 NC(=O)c1cccc(c1)\N=C\c2cc(Cl)cc(Cl)c2O 4862 6 1018744 actual 3 5.01737409606942 enhancer molregno 1018744 CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2s1 4794 13 1369122 predicted 4.46383201953293 2.12592579847758 inhibitor molregno 1369122 Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl 526 3 912971 actual 6.74 2.00043451177402 inhibitor molregno 912971 OC(=O)c1ccccc1NC(=O)Nc2ccc(Cl)c(Cl)c2 424 23 258152 predicted 5.89628498242811 2.51176525647068 inhibitor molregno 258152 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(Cl)cc2 424 2 258343 predicted 5.89628498242811 2.13538069898355 inhibitor molregno 258343 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(Cl)c2 424 2 257375 predicted 5.08613439478582 2.13538069898355 inhibitor molregno 257375 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccccc2Cl 424 2 616096 predicted 5.92984941235771 2.13538069898355 inhibitor molregno 616096 OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2 424 2 942993 predicted 4.45230786904212 2.80602714848149 inhibitor molregno 942993 Clc1ccc(cc1Cl)N2C(SCC2=O)c3ccccn3 3739 8 560669 predicted 3.15917457404672 5.15455726068121 enhancer molregno 560669 NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Cl)nc(Cl)c3 3882 2 901682 actual 5.383 2.00043451177402 inhibitor molregno 901682 Sc1nnc(CNC(=O)c2occc2)n1c3ccc(Cl)c(Cl)c3 7007 5 1267610 predicted 4.31836157441124 2.24594127581105 inhibitor molregno 1267610 OC(=O)c1cccc(CSc2ccc(Cl)cc2Cl)c1 7966 2 799011 predicted 4.53644980771051 2.57816859108107 inhibitor molregno 799011 OC(=O)C(Sc1ccc(Cl)cc1)Sc2ccc(Cl)cc2 5281 4 46667 predicted 4.6595 2.95372204363817 inhibitor molregno 46667 Oc1ccc(Cl)cc1NC(=O)Nc2cccc(c2)C(F)(F)F 1090 5 1738753 predicted 4.38125957979243 3.35248645667486 inhibitor molregno 1738753 Nc1nc(N)c2c(Cl)c(ccc2n1)S(=O)(=O)c3ccc(F)cc3 9670 4 257416 predicted 4.85800539529295 3.34661363274071 inhibitor molregno 257416 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(I)cc2 424 2 258259 predicted 4.85800539529295 3.8313305447088 inhibitor molregno 258259 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(I)c2 424 2 257459 predicted 4.85800539529295 3.34661363274071 inhibitor molregno 257459 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccccc2I 424 2 617081 predicted 3 5.13675585367962 enhancer molregno 617081 Clc1ccccc1NC(=O)c2cnn3ccccc23 4288 2 1567793 predicted 5.12589786313024 2.25141708518113 inhibitor molregno 1567793 Cc1sc2N=C(NC(=O)c2c1C)c3ccc(Cl)c(c3)[N+](=O)[O-] 9254 2 817587 actual 3 4.98262590393058 enhancer molregno 817587 Cc1cc(ccc1Cl)S(=O)(=O)n2cnc3cc(ccc23)[N+](=O)[O-] 2568 5 1020003 actual 3 5.06963592814139 enhancer molregno 1020003 [O-][N+](=O)c1cc(Cl)ccc1NC(=O)COC(=O)c2cc[n+]([O-])cc2 6030 2 2084326 predicted 4.92800100444249 2.4515817330265 inhibitor molregno 2084326 COc1ccc(cc1Cl)c2ccc(cc2)C#N 11551 2 1699838 predicted 5.69625617654471 2.1843985515501 inhibitor molregno 1699838 O\N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1 5453 9 1379449 predicted 4.82613781888105 3.05893676984246 inhibitor drug LOBENZARIT SODIUM [Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-] 450 4 1379449 predicted 4.82613781888105 3.05893676984246 inhibitor drug LOBENZARIT SODIUM [Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-] 450 4 808729 actual 5.403 2.00043451177402 inhibitor molregno 808729 COc1ccc(cc1)C(=O)c2ccc(Cl)c(c2)[N+](=O)[O-] 1001 23 1683086 predicted 5.59628280145317 2.04050777952314 inhibitor molregno 1683086 OC(=O)c1ccc(N\N=C\c2ccc(F)c(F)c2)cc1.OS(=O)(=O)O 5306 22 2086829 predicted 4.3605 2.00043451177402 inhibitor molregno 2086829 COc1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F 11577 2 2090916 predicted 3.02244976231624 5.83347797012532 enhancer molregno 2090916 FC(F)(F)c1cccc(Nc2ccccc2c3nnn[nH]3)c1 11619 2 1347984 predicted 4.3895 2.73731061926326 inhibitor molregno 1347984 OC(=O)c1ccc(Nc2cccc(c2)C(F)(F)F)cc1 7174 3 1347571 predicted 4.3895 2.73731061926326 inhibitor molregno 1347571 OC(=O)c1cccc(Nc2cccc(c2)C(F)(F)F)c1 7174 3 1072225 predicted 4.36045886188754 2.74799680692661 inhibitor molregno 1072225 OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1 7174 8 1347574 predicted 4.3895 2.73731061926326 inhibitor molregno 1347574 OC(=O)c1cccc(Nc2ccccc2C(F)(F)F)c1 8562 3 922205 actual 3 6.06069784035361 enhancer molregno 922205 Cl.Fc1ccc(Nc2ncnc3ccccc23)cc1 6814 4 883371 predicted 4.849 2.00043451177402 inhibitor molregno 883371 Fc1ccccc1C(=O)NNc2nc3ccccc3s2 5648 8 871094 predicted 4.5003068241005 2.77417473561937 inhibitor molregno 871094 Fc1ccccc1NC(=O)Nc2ccc3nc(S)sc3c2 2848 21 1000002 actual 4.465 2.00043451177402 inhibitor molregno 1000002 Cc1cc(C(C#N)c2ccccc2F)n3ncnc3n1 6141 13 1302382 predicted 4.72975 2.63414292461005 inhibitor molregno 1302382 N=C1C(=N)c2ccccc2c3ccccc13 8340 25 2092209 predicted 4.44156808333535 3.21631813107282 inhibitor molregno 2092209 o1cccc1c2ncncc2c3ccccc3 11636 5 891895 actual 6.076 2.00043451177402 inhibitor molregno 891895 Nc1ccc(cc1)c2nc3ccc(cc3s2)C(=O)O 5308 34 1685881 actual 3 5.57540779655652 enhancer molregno 1685881 O\N=C\C(=O)Nc1ccc2sc3ccccc3c2c1 6187 7 1368468 predicted 4.39128247076499 3.0977552879556 inhibitor molregno 1368468 [O-][n+]1onc2ccc(C=CSc3ccccc3)cc12 2887 2 576975 predicted 4.9810625 3.14400131510833 inhibitor molregno 576975 [O-][n+]1onc2ccc(\C=C\Sc3ccccc3)cc12 2887 4 577043 predicted 4.79621428571429 3.07199300869966 inhibitor molregno 577043 [O-][n+]1onc2ccc(\C=C/Sc3ccccc3)cc12 2887 5 950389 actual 3 8.99995656838041 enhancer molregno 950389 Cc1cc2ccccn2c1C(=O)c3oc(cc3)[N+](=O)[O-] 5771 25 313024 predicted 4.31312815077426 2.62389583735098 inhibitor molregno 313024 O\N=C\c1cc(O)ccc1c2noc3cc(O)ccc23 2436 3 892168 actual 3 8.99995656838041 enhancer molregno 892168 C(Oc1ccc2OCOc2c1)c3oc(nn3)c4cccs4 5947 11 288034 predicted 3.26173586059854 5.1004903161231 enhancer molregno 288034 [O-][N+](=O)c1cc2OCOc2cc1\C=C\3/SC(=S)N(CC=C)C3=O 1421 4 1965717 predicted 3.26336957245493 5.14299596369305 enhancer molregno 1965717 NS(=O)(=O)Oc1ccc2C(=O)c3ccc(OS(=O)(=O)N)cc3C(=O)c2c1 10852 2 969849 predicted 4.56949721298923 3.26138565242897 inhibitor molregno 969849 Nc1ccc2oc(nc2c1)c3ccc4[nH]cnc4c3 1407 23 194859 predicted 4.74675 2.77776090767854 inhibitor molregno 194859 CN1Nc2c3ccccc3nc4c(ccc1c24)[N+](=O)[O-] 1590 2 601756 predicted 3.3362099278247 5.03296936497209 enhancer molregno 601756 Cl.NC(=N)c1ccc(cc1)c2nc3ccc(cc3s2)[N+](=O)[O-] 334 6 601754 predicted 3.3362099278247 5.03296936497209 enhancer molregno 601754 Cl.NC(=N)c1ccc2nc(sc2c1)c3ccc(cc3)[N+](=O)[O-] 334 6 1568112 predicted 4.5133508789089 3.5417977902159 inhibitor molregno 1568112 COc1ccc2[nH]c3c(cc4cn[nH]c4c3c2c1)[N+](=O)[O-] 9252 6 1471532 predicted 3.59023008707426 5.20892126394136 enhancer molregno 1471532 Nc1ccccc1c2oc(nn2)c3cccc(c3)[N+](=O)[O-] 8913 2 1147181 predicted 4.42525 3.20368204937581 inhibitor molregno 1147181 Oc1ccc(Nc2ncnc3ccc(cc23)[N+](=O)[O-])cc1 3651 2 920409 predicted 3.09567187795462 5.27377063165497 enhancer molregno 920409 [O-][N+](=O)c1cccc(NC(=O)CSc2oc(nn2)c3occc3)c1 5745 2 2018843 predicted 3 5.0547939709473 enhancer molregno 2018843 Nc1[nH]nc(c2occc2)c1c3nc4ccccc4s3 11038 2 454734 predicted 5.581 2.00043451177402 inhibitor molregno 454734 Cc1nn(c2ccccc2)c3sc(cc13)c4oc(S)nn4 3670 37 125948 predicted 5.522 4.7404096227906 both molregno 125948 N(c1ccc2[nH]ccc2c1)c3ncnc4ccsc34 191 3 1787958 predicted 4.989 2.92565329745619 inhibitor molregno 1787958 NNc1nc(nc2scc(c3cccs3)c12)c4cccs4 9886 3 1968328 predicted 4.30382120785328 3.06054176469755 inhibitor molregno 1968328 c1cc(ccn1)c2cnc3[nH]cc(c4cn[nH]c4)c3n2 10868 2 239766 predicted 4.69613058177858 2.59772916923766 inhibitor drug ANTHRAROBIN Oc1ccc2c(O)c3ccccc3cc2c1O 1536 2 42613 predicted 4.35743119390698 2.62389583735098 inhibitor molregno 42613 Oc1ccc2cc(sc2c1)c3ccc(O)c(O)c3 384 3 1267442 predicted 3.01840098450542 5.33134734823901 enhancer molregno 1267442 COC12Oc3ccccc3C(=O)C1=CC(=O)C=C2 7967 3 1842297 predicted 4.28563058177858 2.88651205637719 inhibitor molregno 1842297 Oc1cc(O)cc(c1)c2oc3cc(O)c(O)cc3c2 2387 2 2031908 predicted 4.51209270725055 3.28423770790628 inhibitor molregno 2031908 Oc1cc(O)c2cc(oc2c1)c3cc(O)c(O)c(O)c3 2387 2 2044600 predicted 4.33806312421339 3.47157108065678 inhibitor molregno 2044600 Clc1cncc(Cl)c1\C=N\NC(=O)CNc2cccc(Br)c2 11345 2 1839812 predicted 3.91654608548279 5.04190943935778 enhancer molregno 1839812 FCC(Nc1ncnc2sc(Br)cc12)c3ccccc3 10065 2 1279523 predicted 4.34575033481416 2.84126710970818 inhibitor molregno 1279523 OC(=O)Cn1nnc(n1)c2onc(OCCOc3cc(F)ccc3Br)c2 8040 3 604077 predicted 4.31159452425309 3.21210735070426 inhibitor molregno 604077 [Br-].Brc1cccc2c3cc[n+](CC=C)cc3[nH]c12 284 3 150509 predicted 3.26961173334288 5.50019554007722 enhancer molregno 150509 CNc1ccc(cc1)c2nc3ccc(Br)cc3s2 334 2 584244 predicted 4.87550382219495 2.93056890635841 inhibitor molregno 584244 Oc1ccc(Br)cc1C=NNc2nc3ccccc3[nH]2 3917 3 768651 predicted 4.53398251216165 3.85471750889301 inhibitor molregno 768651 Cc1oc(cc1)C(=O)\C=C\c2ccc(Br)cc2 5028 11 358872 predicted 3.77250443811265 6.20725498738247 enhancer molregno 358872 COc1ccc(cc1)c2sc(C(=O)O)c(OCC(=O)O)c2Br 2747 2 776138 actual 6.231 2.00043451177402 inhibitor molregno 776138 Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 12 776138 actual 6.231 2.00043451177402 inhibitor molregno 776138 Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 12 776138 actual 6.231 2.00043451177402 inhibitor molregno 776138 Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 12 2094452 predicted 4.33425 3.14037829321611 inhibitor molregno 2094452 Cl.NC(=N)c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1 11673 4 1686411 actual 5.969 2.00043451177402 inhibitor molregno 1686411 Cn1cccc1\C=N\n2c(S)nnc2c3ccc(Cl)cc3Cl 5176 14 733980 actual 5.859 2.00043451177402 inhibitor molregno 733980 Cc1cc(C(=O)C(=O)O)c(C)n1c2ccc(Cl)c(Cl)c2 5641 4 166250 predicted 3.16343176184776 5.03568419643746 enhancer molregno 166250 Fc1cc(F)c(CC\N=C(/S)\Nc2ccc(Cl)cn2)c(F)c1 500 2 431370 predicted 4.3337722188326 2.73215853827825 inhibitor molregno 431370 OC(=O)Cc1ccccc1Nc2c(F)cccc2Cl 90 3 1557865 predicted 3.85975 5.08271229265958 enhancer molregno 1557865 Nc1ccc(cc1)c2cc3ccc(Cl)cc3[nH]2 3047 3 348538 predicted 3.13771922642129 6.0940593791159 enhancer molregno 348538 Nc1ccc(Cl)cc1n2ccc3ccccc23 2676 2 348540 predicted 3.13771922642129 4.9991151966315 enhancer molregno 348540 Nc1cc(Cl)ccc1n2ccc3ccccc23 2676 2 348547 predicted 3.262568638779 4.9991151966315 enhancer molregno 348547 Nc1ccc(Cl)c(c1)n2ccc3ccccc23 2676 2 526495 predicted 4.62803261266105 2.94598616975749 inhibitor molregno 526495 NC1=Nc2ccc(Cl)cc2C1(O)c3ccccc3 3908 2 338053 predicted 4.32652469220465 3.17167675013509 inhibitor molregno 338053 Clc1ccc(Nc2nccs2)cc1OCc3occc3 2605 3 257520 predicted 4.49375 2.40527307340261 inhibitor molregno 257520 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(O)cc2 424 2 258225 predicted 4.53525 2.71364468078964 inhibitor molregno 258225 OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(O)c2 424 2 291724 predicted 3.5897882093422 5.37351114269207 enhancer molregno 291724 Cc1cc2c(s1)C(=C(O)N(S)S2(=O)=O)C(=O)Nc3ccc(Cl)cc3 2200 3 295327 predicted 3 5.15226324978848 enhancer molregno 295327 Cc1oc2C(=C(O)N(O)S(=O)(=O)c2c1)C(=O)Nc3ccc(Cl)cc3 2200 3 764983 actual 6.405 2.00043451177402 inhibitor molregno 764983 Clc1cccc(c1)N2C(SCC2=O)c3ccccn3 3739 4 1204814 predicted 5.80191666666667 2.88061108701065 inhibitor molregno 1204814 Clc1ccc(cc1)N2C(SCC2=O)c3cccnc3 3739 2 1001482 predicted 5.810125 3.80491360677797 inhibitor molregno 1001482 Clc1cccc(c1)N2C(SCC2=O)c3cccnc3 3739 2 1837417 predicted 4.344 3.21177648139324 inhibitor molregno 1837417 Fc1ccc(c(F)c1)C2(Cn3cncn3)Cn4ccnc4O2 10042 2 769004 predicted 5.21354157055599 3.05903878028387 inhibitor molregno 769004 OC(=O)c1ccccc1Nc2ccc(OC(F)F)cc2 6324 11 1431728 predicted 4.4185 2.96838227427859 inhibitor molregno 1431728 Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ccnc3n1 7517 6 1493104 predicted 4.6137853964799 2.49436954650454 inhibitor molregno 1493104 CC(Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1)C(=O)O 9006 8 610659 predicted 3.82512674970763 5.05489508322489 enhancer molregno 610659 OP(=O)(O)C(F)(F)c1ccc(cc1)C(=O)Nc2cccc(F)c2 4270 2 1684466 predicted 4.85152432100047 2.9023031213932 inhibitor molregno 1684466 OC(=O)c1ccc(N\N=C\c2cccc(F)c2)cc1.OS(=O)(=O)O 5306 21 1310114 predicted 4.30803362068966 3.3427097571558 inhibitor molregno 1310114 Nc1ccc(cc1CO)c2nc3cc(F)ccc3s2 2024 8 1207893 predicted 6.06073125 3.61402722172304 inhibitor molregno 1207893 Fc1ccccc1N2C(SCC2=O)c3ccccn3 285 2 452792 predicted 4.857 4.15267572821461 inhibitor molregno 452792 Fc1ccc(cc1)C2SCC(=O)N2c3ccccn3 3739 3 1280339 predicted 3 5.3736918129716 enhancer molregno 1280339 Cc1ccc(cc1N)c2nc3ccc(F)cc3s2 334 6 1679621 actual 3 5.62973141792582 enhancer molregno 1679621 [O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2cccc(F)c2)s1 5626 12 454819 predicted 4.61436994919522 2.4127968952484 inhibitor molregno 454819 Oc1cc(O)cc(\C=C\c2ccc(F)cc2)c1 209 2 618800 predicted 4.76883130760882 5.00151843324812 both molregno 618800 Nc1ccc2cc3ccc(I)cc3nc2c1CO 4295 4 563274 predicted 4.4495 3.96784020487812 inhibitor molregno 563274 NNC(=O)COc1nc(nc2ccc(I)cc12)c3cccs3 3792 11 591137 predicted 4.41275 4.44374783481397 inhibitor molregno 591137 C1Nc2ccccc2c3ccnc4[nH]cc1c34 4195 2 1092960 actual 3 5 enhancer molregno 1092960 Nc1ccc2nc(cnc2c1)c3ccccc3 309 12 885450 predicted 4.32876093568566 4.05547319937246 inhibitor molregno 885450 Cl.Oc1ccc(Nc2ncnc3ccccc23)cc1 1464 7 1781699 predicted 4.95497718523608 3.22770077851052 inhibitor molregno 1781699 Cc1ccccc1C(=O)Nc2cccc(n2)C#N 2007 2 997144 actual 3 5.03476210625921 enhancer molregno 997144 Cc1ccc2cccc(Oc3cnccn3)c2n1 4772 4 279002 predicted 4.31459589209796 2.67549737364826 inhibitor molregno 279002 Oc1ccc(Nc2ncnc3ccccc23)cc1 1464 6 278109 predicted 4.41268835131837 2.96042314675076 inhibitor molregno 278109 Oc1ccccc1Nc2ncnc3ccccc23 1512 6 2092377 predicted 4.3605 3.28644750373603 inhibitor molregno 2092377 Cc1ccc(cc1)c2oc(cc2)C(=O)n3cncn3 11667 3 473274 predicted 3.22645928556591 5.31887519733388 enhancer molregno 473274 Cc1ccc2c(c1)nnn2C(=O)c3ccccc3O 3397 2 981920 actual 3 4.98262590393058 enhancer molregno 981920 Cc1onc(c1)C(=O)Nc2cccc3ncccc23 6987 3 1431749 predicted 4.52844317649337 3.33068246404289 inhibitor molregno 1431749 OC(=O)c1cccc(Nc2nc3ccccc3[nH]2)c1 3815 2 878654 actual 3 8.99995656838041 enhancer molregno 878654 Cn1cnc(c1Oc2cccc3ccccc23)[N+](=O)[O-] 4960 20 1501613 predicted 3 5.07464864097857 enhancer molregno 1501613 COc1cccc(c1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-] 1422 2 748753 predicted 3.03172746584494 5.02903729410438 enhancer molregno 748753 COc1ccc(cc1)n2cnc3cc(ccc23)[N+](=O)[O-] 7361 3 160187 predicted 4.55704521052503 2.7357164289877 inhibitor molregno 160187 CSc1nc(nc(OCC(=O)O)c1C#N)c2ccccc2 501 3 915736 actual 3 4.98262590393058 enhancer molregno 915736 CC1=C(C(=O)Nc2ccc3nsnc3c2)C(=CC(=O)O1)C 5495 9 806001 actual 3 8.99995656838041 enhancer molregno 806001 ON1N(C(=O)Nc2ccccc12)c3cccc(c3)C(=O)O 5357 8 752503 actual 3 5.0871501757189 enhancer molregno 752503 CC(=O)N(c1ccccc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-] 6759 6 1104977 actual 3 5 enhancer molregno 1104977 [O-][N+](=O)c1oc(C=NNC(=O)Cc2ccc3OCOc3c2)cc1 4885 9 1081913 actual 3 5.82557590031178 enhancer molregno 1081913 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NNC(=O)c2ccccc2 7335 11 1423971 predicted 4.8755 3.1438015020646 inhibitor molregno 1423971 Oc1ccccc1c2nnc(S)n2c3ccccc3 5104 2 1469612 predicted 4.4117 3.13588862444065 inhibitor molregno 1469612 S=C1NN=C(N1)c2ccccc2Sc3ccccc3 8911 2 152561 predicted 4.6853094734352 3.03882027295929 inhibitor molregno 152561 NC(=N)c1ccc2[nH]c(nc2c1)c3cc(ccc3O)[N+](=O)[O-] 595 7 152020 predicted 4.6853094734352 2.94019015346328 inhibitor molregno 152020 NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)[N+](=O)[O-] 595 7 1846256 predicted 3.03730847888454 5.47103358602115 enhancer molregno 1846256 [O-][N+](=O)c1cnn(Cc2ccccc2C(=O)Nc3nccs3)c1 10090 4 1819478 predicted 4.39190739610867 2.65713328671312 inhibitor molregno 1819478 Nc1ccc(O)c(c1)C(=O)Nc2nc3ccc(cc3[nH]2)[N+](=O)[O-] 6230 2 848571 actual 6.711 2.00043451177402 inhibitor molregno 848571 C(Sc1nc2ccccc2[nH]1)c3cn4cccnc4n3 5303 10 908758 predicted 4.7272418070991 2.81955717827404 inhibitor molregno 908758 Nc1ccc2C=Cc3ccccc3Oc2c1 5593 10 795532 predicted 4.38764705882353 3.20328978473166 inhibitor molregno 795532 COc1ccc2cc(ccc2c1)c3ccon3 5916 10 1215776 predicted 3.03108642211764 5.07036226069015 enhancer molregno 1215776 O=C(CC(=O)c1cccnc1)c2ccccc2 7784 6 230554 predicted 4.59075 3.0860020620392 inhibitor molregno 230554 Oc1ccc(C(=O)\C=C\c2ccccn2)c(O)c1 1986 2 369640 predicted 3.28232946349777 5.56125637905967 enhancer molregno 369640 CN1C(=C(C)SC2=C1C(=O)c3ccccc3C2=O)O 2807 11 313904 predicted 4.39659031076374 3.41269515833585 inhibitor molregno 313904 OCc1cc(O)cc2nc(oc12)c3ccc(O)cc3 2433 2 833617 actual 7.144 2.00043451177402 inhibitor molregno 833617 OC(=O)c1cncc(OC(=O)OCc2ccccc2)c1 5248 3 807045 predicted 3.01343144776278 5.2547044365546 enhancer molregno 807045 OC(c1ccccc1)c2nc3ccccc3s2 6853 6 595956 predicted 3.24565647598264 5.19856134619845 enhancer molregno 595956 OCc1cccnc1c2cc3ccccc3s2 4168 2 1559490 predicted 4.4055 4.17061189539071 inhibitor molregno 1559490 Cn1c(Br)c(Br)cc1\C=C\C(=O)c2cccc(N)c2 9209 2 1387275 predicted 3.58946121633998 5.33250345224688 enhancer molregno 1387275 CCN1c2cc(Br)c(Br)nc2N(C)C(=O)c3cccnc13 1075 2 708866 predicted 4.39016649523217 2.56578341695935 inhibitor molregno 708866 NC(=S)N\N=C(/c1cccc(O)c1)\c2cccc(Br)c2 4594 5 1577916 predicted 4.37080372798776 3.27918648549375 inhibitor molregno 1577916 CCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N 9311 3 1626110 predicted 4.627375 4.01543144044197 inhibitor molregno 1626110 Brc1c[nH]c(c1)C(=O)NC\C=C\c2cnc3ncccn23 609 3 456449 predicted 5.16521529365335 3.44570072633023 inhibitor molregno 456449 OCS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 3538 2 946366 actual 5.561 2.00043451177402 inhibitor molregno 946366 COc1ccc(Br)cc1C(=O)Nc2ccc(O)cc2 973 8 1579189 predicted 4.48321245607028 2.58733024228414 inhibitor molregno 1579189 Cc1csc(C(=O)O)c1NC(=O)CSc2ccc(Br)cc2 9318 2 1035755 actual 3 5.54967192186827 enhancer molregno 1035755 CC(=O)NC1=CC=CN(Cc2c(Cl)cccc2Cl)C1=O 387 6 854010 actual 6.062 2.00043451177402 inhibitor molregno 854010 COc1cc(SC)ccc1C(=O)Nc2c(Cl)cncc2Cl 127 4 1004884 actual 3 5.01737409606942 enhancer molregno 1004884 Cc1cccc(NC(=Nc2ccc(Cl)c(Cl)c2)S)c1 4867 17 770408 actual 3 5.12240640009291 enhancer molregno 770408 Cc1cnc(NC(=O)CSc2nnc(c3ccc(Cl)cc3Cl)n2N)s1 6462 13 734793 actual 3 5.47712125471966 enhancer molregno 734793 CCOc1ccc(N\C(=C(\C(=C(Cl)Cl)Cl)/[N+](=O)[O-])\n2cncn2)cc1 4710 16 857199 actual 3 6.12338490853968 enhancer molregno 857199 OC(=O)CCCn1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1 5768 13 630053 predicted 4.718 3.54068770054523 inhibitor molregno 630053 Clc1cccc(NCc2nc3ccccc3[nH]2)c1 4349 3 588532 predicted 4.83457811436354 2.94414996262662 inhibitor molregno 588532 Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 52 588532 predicted 4.83457811436354 2.94414996262662 inhibitor molregno 588532 Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 52 588532 predicted 4.83457811436354 2.94414996262662 inhibitor molregno 588532 Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2 4129 52 486239 predicted 4.28895549708373 2.00043451177402 inhibitor molregno 486239 OCC(O)c1cnc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)s1 3490 2 165685 predicted 4.33425 2.25141708518113 inhibitor molregno 165685 C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)c3ccccc23 108 2 1349754 predicted 5.694 2.3121651745625 inhibitor molregno 1349754 COc1ccc(C(=O)O)c(Nc2cccc(Cl)c2)c1 450 3 753059 actual 5.694 2.00043451177402 inhibitor molregno 753059 COc1ccc(Nc2cccc(Cl)c2)c(c1)C(=O)O 450 11 1349760 predicted 5.0205 2.3121651745625 inhibitor molregno 1349760 COc1ccc(C(=O)O)c(Nc2ccc(Cl)cc2)c1 450 3 1008205 predicted 5.694 2.08268691371331 inhibitor molregno 1008205 COc1ccc(Nc2ccc(Cl)cc2)c(c1)C(=O)O 450 11 2028715 predicted 4.75215647598265 2.9198844813599 inhibitor molregno 2028715 Cc1ccc(O)c(Nc2ccccc2C(=O)O)c1Cl 450 2 944316 predicted 4.93249929211077 3.20224579956609 inhibitor molregno 944316 Oc1ccccc1OCC(=O)Nc2ccccc2Cl 5882 12 1019823 actual 3 5.38886035082012 enhancer molregno 1019823 [I-].C[n+]1ccccc1\C=C\c2c(F)cccc2F 6744 13 2082968 predicted 4.36041975185606 3.40482758217679 inhibitor molregno 2082968 COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(=O)(=O)N)cc1 7244 7 987420 actual 6.206 2.00043451177402 inhibitor molregno 987420 CCc1nc(SCc2ccc(F)cc2)nc(O)c1C#N 5151 9 896231 actual 6.733 2.00043451177402 inhibitor molregno 896231 Cc1nc(C)c(s1)c2csc(Nc3ccc(F)cc3)n2 3350 23 729683 actual 3 5.10473535052001 enhancer molregno 729683 Fc1ccc(\C=C\C(=O)NCc2cccs2)cc1 5283 8 1030595 predicted 3.1272824678812 5.05342904189027 enhancer molregno 1030595 N(Nc1cccc(c1)c2nnn[nH]2)c3cccc(c3)c4nnn[nH]4 6493 3 2082303 predicted 6.012 4.07825766631764 inhibitor molregno 2082303 Cc1cc(c2ccccc2)c3cn[nH]c3c1 11564 2 2082304 predicted 5.29641808333535 3.36637274151033 inhibitor molregno 2082304 COc1cc(c2ccccc2)c3cn[nH]c3c1 11564 2 742872 actual 3 5.41017446508905 enhancer molregno 742872 Cc1ccccc1c2oc3ccc(N)cc3n2 1407 16 724720 predicted 6.053 2.00043451177402 inhibitor molregno 724720 Cl.Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3 5499 26 943615 predicted 6.254 2.00043451177402 inhibitor molregno 943615 Cl.Cc1ccn2cc(nc2c1)c3ccc(O)c(O)c3 5499 29 946920 actual 3 8.99995656838041 enhancer molregno 946920 COC(=O)c1ccc(cc1)N=Nc2ccccc2 5980 23 48298 actual 3 5.17609125905568 enhancer molregno 48298 CCn1c(C)nc2C(=O)c3ccccc3C(=O)c12 1685 23 1701184 predicted 4.57117366643716 3.43951703574611 inhibitor molregno 1701184 Oc1ccc(\C=N\N=C\c2ccc(O)cc2)cc1 6322 5 1728570 predicted 3.01143937264017 5.26379196899924 enhancer molregno 1728570 [O-][N+](=O)c1ccc2Nc3ccccc3CCc2c1 9584 3 1728567 predicted 3.01143937264017 5.26379196899924 enhancer molregno 1728567 [O-][N+](=O)c1ccc2CCc3ccccc3Nc2c1 9584 3 800576 predicted 3.2413094734352 5.00032207643972 enhancer molregno 800576 COc1ccc(cc1OC)c2csc3ncnc(O)c23 4620 2 583149 predicted 4.31143393313643 2.27687034472855 inhibitor molregno 583149 C=CCN1C(=S)NC(=O)\C(=C\C=C\c2occc2)\C1=O 4046 2 967608 predicted 4.44140647598265 2.31382640840412 inhibitor molregno 967608 Cc1cccc(Nc2ccc(cc2C(=O)O)[N+](=O)[O-])c1 450 10 1008040 predicted 5.624 2.00043451177402 inhibitor molregno 1008040 Nc1ccc(cc1C(=O)O)c2ccc(N)c(c2)C(=O)O 2492 9 926785 actual 3 5 enhancer molregno 926785 COc1cccc(c1)S(=O)(=O)Nc2noc3ccccc23 6855 3 1349747 predicted 4.30833201953293 2.4515817330265 inhibitor molregno 1349747 COc1ccc(Nc2ccccc2C(=O)O)c(c1)[N+](=O)[O-] 450 3 913223 predicted 5.826 2.00043451177402 inhibitor molregno 913223 CN1C(=O)Oc2cc(ccc12)S(=O)(=O)Nc3ccc(O)cc3 5255 4 1786785 predicted 4.34635978429426 3.15709346296167 inhibitor molregno 1786785 CCN1C(=S)S\C(=C\c2cc(ccc2OCC(=O)O)[N+](=O)[O-])\C1=O 1421 2 1081027 actual 6.649 2.00043451177402 inhibitor molregno 1081027 O=C1CSC(N1c2ccccc2)c3ccccn3 3739 1 189712 predicted 4.62741416098856 3.2948314211583 inhibitor molregno 189712 CCC(=O)c1sc2nc(ccc2c1N)c3cccs3 1365 2 187993 predicted 3.21556193367185 6.02983538300785 enhancer molregno 187993 Cc1cc(N)ccc1c2nc3ccccc3s2.CS(=O)(=O)O 2024 3 1701265 predicted 5.34606377028931 2.73423046785602 inhibitor molregno 1701265 CN1\C(=N/c2ccccc2)\Sc3ccccc13 5954 11 150842 actual 3 6.99563519459755 enhancer molregno 150842 Cc1ccc2nc(sc2c1)c3ccc(N)cc3 334 19 860919 predicted 3.04938807569203 6.99563519459755 enhancer molregno 860919 Cc1ccc2sc(nc2c1)c3ccc(N)cc3 334 13 1280340 predicted 3 5.74683502389167 enhancer molregno 1280340 Cc1ccc(cc1N)c2nc3ccccc3s2 334 6 187989 predicted 3.25030124595423 6.99563519459755 enhancer molregno 187989 Cc1cc(N)ccc1c2nc3ccccc3s2 2024 3 10042 predicted 3.13821656807648 5.79673457571594 enhancer molregno 10042 Cc1cc(ccc1N)c2nc3ccccc3s2 334 43 729299 actual 4.611 2.00043451177402 inhibitor molregno 729299 Nc1ccccc1Sc2c[nH]c3ccccc23 5895 10 583977 predicted 5.00165277801091 2.80016643379042 inhibitor molregno 583977 N(N=Cc1ccccc1)c2nc3ccccc3[nH]2 3950 2 1313291 predicted 5.00165277801091 2.69198648533913 inhibitor molregno 1313291 N(\N=C\c1ccccc1)c2nc3ccccc3[nH]2 3950 18 1684325 predicted 4.33147326333955 2.66769388044404 inhibitor molregno 1684325 O=C(N\N=C\c1ccc[nH]1)c2c[nH]c3ccccc23 5952 9 1086130 actual 3 5.28806501849961 enhancer molregno 1086130 CC(=O)CN1C=Nc2c(cnn2c3ccccc3)C1=O 4856 2 1086644 predicted 4.43778597373043 2.92424102620847 inhibitor molregno 1086644 Nn1c(nnc1c2ccc(O)cc2)c3ccc(O)cc3 7365 2 843719 actual 6.262 2.00043451177402 inhibitor molregno 843719 Cc1nnc(SCc2oc(nc2)c3ccccc3)nc1O 5842 3 239840 predicted 4.46922720029595 2.73261542545198 inhibitor molregno 239840 CCN1c2nc(O)cc(C=O)c2NC(=O)c3cccnc13 1075 2 831212 actual 3 4.98262590393058 enhancer molregno 831212 COc1ccc(cc1)c2nc(N)n(n2)C(=O)c3occc3 5341 4 881088 actual 3 5.45425837176016 enhancer molregno 881088 CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1 6782 2 1680116 actual 3 5.23113882538659 enhancer molregno 1680116 [O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2)s1 5626 13 2080315 predicted 4.759 2.69209218171651 inhibitor molregno 2080315 Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3S(=O)(=O)N 11521 2 862401 actual 5.244 2.00043451177402 inhibitor molregno 862401 Nc1cc(O)nc(SCc2csc(n2)c3ccccc3)n1 4802 8 70783 predicted 3 4.98470616263687 enhancer molregno 70783 C=CCSc1nncc2cnc(c3ccccc3)n12 1202 2 411871 predicted 4.28395437047216 2.48515142374211 inhibitor molregno 411871 Cc1ccn2ncnc(Nc3ccc4[nH]ncc4c3)c12 3081 3 524777 predicted 4.358 4.3651071671844 inhibitor molregno 524777 Nc1nc(N)c2cc(Cc3ccc(cc3)[N+](=O)[O-])cnc2n1.OS(=O)(=O)O 3911 2 43107 predicted 4.56694849642905 2.79393173030183 inhibitor molregno 43107 NNC(=O)c1cc(nnc1O)c2ccc(cc2)n3ccnc3 598 4 1837405 predicted 3.691 5.64384319641865 enhancer molregno 1837405 Cc1nc(cs1)c2cccc(NC(=O)Cn3cnc(n3)[N+](=O)[O-])c2 10041 3 24223 predicted 4.42824527628848 3.45699092037469 inhibitor molregno 24223 OC(=O)C(=O)CC(=O)c1ccc2C(CCC(N=[N+]=[N-])c2c1)N=[N+]=[N-] 289 3 1462198 predicted 5.1875 2.86190641127598 inhibitor molregno 1462198 Cc1nnsc1C2=NNC3SC(=NN23)\C=C\c4ccccc4 8875 11 880784 predicted 6.688 2.00043451177402 inhibitor molregno 880784 Oc1ccc(cc1)C(=C)c2ccc(O)cc2 2265 15 1464439 predicted 4.32515609420531 2.19933446864661 inhibitor drug (E)-3,4'-STILBENDIOL Oc1ccc(\C=C\c2cccc(O)c2)cc1 209 5 1818417 predicted 4.46662251853419 2.00043451177402 inhibitor molregno 1818417 Oc1ccc(\C=C\c2ccccc2O)cc1 9841 2 103658 predicted 5.396 2.00043451177402 inhibitor drug RESVERATROL Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 209 177 2087082 predicted 4.48983333333333 3.05960683872883 inhibitor molregno 2087082 COc1cccc(O)c1C(=O)\C=C\c2cccs2 11594 2 2087084 predicted 4.48983333333333 2.69258513674299 inhibitor molregno 2087084 COc1cccc(O)c1C(=O)\C=C\c2occc2 11594 2 405998 predicted 4.40105371641484 3.16531246784541 inhibitor molregno 405998 COc1cc(ccc1Oc2ccccc2)C(=O)O 3051 2 108981 predicted 6.162 2.00043451177402 inhibitor drug PICEATANNOL Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 283 80 727561 actual 3 8.99995656838041 enhancer molregno 727561 COc1cc2oc3C=C(C)OC(=O)c3c2cc1OC 2206 8 682584 predicted 3 5.05100961201174 enhancer molregno 682584 Oc1ccc(\C=C\c2cc(O)cc(OS(=O)(=O)O)c2)cc1 4449 3 650835 predicted 3.36798076923077 5.08141092663252 enhancer molregno 650835 [K+].[K+].Oc1ccc(\C=C\c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)cc1 4449 6 650835 predicted 3.36798076923077 5.08141092663252 enhancer molregno 650835 [K+].[K+].Oc1ccc(\C=C\c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)cc1 4449 6 650834 predicted 3.36798076923077 5.08141092663252 enhancer molregno 650834 [K+].[K+].Oc1cc(OS(=O)(=O)[O-])cc(\C=C\c2ccc(OS(=O)(=O)[O-])cc2)c1 4449 7 650834 predicted 3.36798076923077 5.08141092663252 enhancer molregno 650834 [K+].[K+].Oc1cc(OS(=O)(=O)[O-])cc(\C=C\c2ccc(OS(=O)(=O)[O-])cc2)c1 4449 7 1682469 predicted 4.51095277270747 2.72126769005346 inhibitor molregno 1682469 COc1cccc(N\N=C\c2cccc(Br)c2O)c1 4869 19 815831 actual 3 8.99995656838041 enhancer molregno 815831 Cn1c(Cn2cnc(n2)[N+](=O)[O-])nnc1SCC(=O)Nc3ccc(Br)cc3 6531 2 873312 actual 3 5.23113882538659 enhancer molregno 873312 [Br-].Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1 6652 5 1750500 predicted 4.37075 3.24375940143181 inhibitor molregno 1750500 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(Cl)c(Cl)c3 355 3 1033186 predicted 3.03385078529768 5.13331846820715 enhancer molregno 1033186 CC(NC(=O)Cc1ccsc1)c2ccc(Cl)cc2Cl 6633 4 2091181 predicted 4.4575 3.0568925689897 inhibitor molregno 2091181 OC(C1CCCC1)(c2ccc(C#N)c(Cl)c2)C(F)(F)F 11622 2 530773 predicted 4.6625 3.18513293261359 inhibitor molregno 530773 COc1ccc2C(N)c3cc(Cl)ccc3Nc2c1.OS(=O)(=O)O 3941 3 1109571 predicted 6.158 2.00043451177402 inhibitor molregno 1109571 Oc1ccc(CNNC(=O)c2ccccc2Cl)cc1 7315 5 733578 predicted 3.02399610104944 5.03732045666452 enhancer molregno 733578 Cc1oc(CCC(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])cc1 6768 7 972329 actual 3 8.99995656838041 enhancer molregno 972329 ClCCC(=O)Nc1nc2c(CCc3ccccc23)s1 5008 17 1846150 predicted 4.375 3.27220496854146 inhibitor molregno 1846150 Cc1c(Cl)c(ccc1Nc2cc(n[nH]2)C3CC3)C#N.OC(=O)C(F)(F)F 10086 5 621633 predicted 3.450283081185 5.11935094927297 enhancer molregno 621633 NC1CCN(C1)c2ncnc3c2oc4ccc(Cl)cc34 4323 3 731464 predicted 3.36325157966471 5.86342139736142 enhancer molregno 731464 CCCSc1nc(O)c2cnn(c3ccc(Cl)cc3)c2n1 6244 4 425036 predicted 4.41298919071186 2.12592579847757 inhibitor molregno 425036 Oc1ccc(O)c(COCc2cc(O)cc(Cl)c2O)c1 3280 5 307951 predicted 4.28875 3.11438049837757 inhibitor molregno 307951 COc1ccc(CCc2nc(O)cc(n2)C(F)(F)F)cc1 2403 2 389189 predicted 4.49677731966706 3.34302933380435 inhibitor molregno 389189 CN(c1ccc(cc1)c2ccc(cc2)C(F)(F)F)S(=O)(=O)N 2948 2 1199865 predicted 3.02300066962833 5.39711036514342 enhancer molregno 1199865 COc1cccc(c1)c2occ(CNCC(F)(F)C(F)(F)F)n2 7694 2 585869 predicted 3.17626706523989 5.7013228611145 enhancer molregno 585869 [I-].CC[n+]1cccc2ccc3cccnc3c12 4141 2 951070 actual 6.077 2.00043451177402 inhibitor molregno 951070 Cc1ccc2[nH]c(nc2c1)c3cccc(N)c3 1422 24 952034 actual 4.616 2.00043451177402 inhibitor molregno 952034 COc1cccc(c1)n2cnc3cccc(N)c23 378 7 123514 predicted 4.36478491229497 3.75031502592562 inhibitor molregno 123514 COc1ccc2c(c1)ncn2c3ccc(N)cc3 378 5 2008826 predicted 3 5.12392393839043 enhancer molregno 2008826 CCOc1ccc2nc([nH]c2c1)c3ccccn3 1422 2 1199968 predicted 3 5.09111204086636 enhancer molregno 1199968 COc1ccc(cc1)c2occ(Cn3ccnc3)n2 7677 2 1198799 predicted 3 5.09111204086636 enhancer molregno 1198799 COc1cccc(c1)c2occ(Cn3ccnc3)n2 7677 2 1679234 predicted 4.6822586852028 2.62544937990358 inhibitor molregno 1679234 C1COc2cc(\C=N\Nc3ccccn3)ccc2O1 5946 15 2087483 predicted 3.13065689909239 5.21783221202071 enhancer molregno 2087483 CC(=O)n1cc(C2=C(C)NNC2=O)c3ccccc13 11587 5 144897 predicted 3 5.23227130309586 enhancer molregno 144897 COc1cccc(c1)C2=C(C#N)C(=O)N(C)C(=N2)SC 95 2 925656 actual 3 8.99995656838041 enhancer molregno 925656 COc1ccc(Nc2ncnc3sccc23)cc1OC 6892 5 520172 predicted 3.48242970551384 5.1066879593749 enhancer molregno 520172 CS(=O)(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23 3692 3 957117 predicted 3.15397235963902 5.0112459222732 enhancer molregno 957117 COc1ccc(c(O)c1)c2[nH]ncc2c3csc(C)n3 5271 6 317133 predicted 4.59498732173718 3.07992662482237 inhibitor molregno 317133 Nc1ccc(cc1)S(=O)(=O)Nc2cccc3[nH]ccc23 1200 2 317134 predicted 4.59498732173718 3.07992662482237 inhibitor molregno 317134 Nc1ccc(cc1)S(=O)(=O)Nc2ccc3cc[nH]c3c2 1200 2 24215 predicted 4.72023732173718 3.07992662482237 inhibitor molregno 24215 Nc1ccc(cc1)S(=O)(=O)Nc2cccc3cc[nH]c23 1200 3 874247 actual 5.926 2.00043451177402 inhibitor molregno 874247 O=C(N1CCN=C1SCc2cccnc2)c3occc3 4845 4 186823 predicted 4.86341699333182 2.79261901024899 inhibitor molregno 186823 OC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3 1355 4 797123 predicted 4.77375 2.78751515437153 inhibitor molregno 797123 Cc1ccnc(NC(=O)COc2ccccc2[N+](=O)[O-])c1 5971 8 1109158 actual 3 4.98262590393058 enhancer molregno 1109158 NC(=O)c1cc(ccc1NCc2ccc(O)cc2)[N+](=O)[O-] 7244 8 560267 predicted 3.59125 5.01905094263672 enhancer molregno 560267 OC(=O)c1cc([nH]n1)N(Cc2cocc2)Cc3cocc3 3863 2 1687752 actual 5.564 2.00043451177402 inhibitor molregno 1687752 OC(=O)CC\C(=N/Nc1ccccc1[N+](=O)[O-])\c2cccs2 5906 14 1688885 actual 3 8.99995656838041 enhancer molregno 1688885 Cc1ccccc1OCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 4708 20 1745826 predicted 3.15352822693909 6.66630825168992 enhancer molregno 1745826 CCOc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 3101 3 1280934 predicted 3.07728066839642 5.25881622550915 enhancer molregno 1280934 CC(=O)C1=C(NNc2ccc(cc2)[N+](=O)[O-])C=C(C)OC1=O 8052 3 468219 predicted 3 5.49416181684537 enhancer molregno 468219 COc1cc(ccc1C)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 3612 2 1521317 predicted 3.23628934902717 5.10276531759812 enhancer molregno 1521317 [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3cccc(C=O)c3 4040 3 514096 predicted 3.58364087409443 5.16537076015615 enhancer molregno 514096 CN(C)C(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1 3628 2 514169 predicted 3.58364087409443 5.16537076015615 enhancer molregno 514169 CN(C)C(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)CCN3 3628 2 100653 predicted 3.04538288471552 5.28926967035128 enhancer molregno 100653 COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc(cc12)[N+](=O)[O-] 46 2 1123031 predicted 4.95285254939289 2.43341947842668 inhibitor molregno 1123031 [3H]C([3H])([3H])N(c1ccc(cn1)c2nc3ccc(O)cc3s2)C([3H])([3H])[3H] 4260 2 924429 predicted 4.8755 2.60832834533872 inhibitor molregno 924429 CCn1c(S)nnc1c2cc3ccccc3cc2O 5360 14 1490700 predicted 4.36580551824653 2.09798137223738 inhibitor molregno 1490700 Cc1ccc(C)n1c2ccc(cc2)c3oc(S)nn3 3674 8 989864 actual 5.134 2.00043451177402 inhibitor molregno 989864 Cc1cccc(c1)n2c(S)nnc2c3ccoc3C 5423 13 825274 predicted 4.648893427388 2.22912519043965 inhibitor molregno 825274 Cc1occc1c2nnc(S)n2c3ccccc3C 5423 8 738478 predicted 4.40092925558488 2.11380399644669 inhibitor molregno 738478 Cc1ccc(C)c(c1)n2c(S)nnc2c3occc3 5310 6 981680 actual 5.896 2.00043451177402 inhibitor molregno 981680 O=C(N1CCN=C1SCc2cccnc2)c3cccs3 4845 6 689806 predicted 4.47121907182741 2.95722836131539 inhibitor molregno 689806 NC(=S)Nc1ccc2c(Cc3cc(N)ccc23)c1 4499 3 550309 predicted 4.55792135362528 3.79639298895769 inhibitor molregno 550309 Br.Oc1nc2cc(cc(C(NCc3occc3)P(=O)(O)O)c2nc1O)[N+](=O)[O-] 1170 8 911919 actual 3 5.41017446508905 enhancer molregno 911919 CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccccc3 3856 59 1579410 predicted 3.03550255650241 5.05389723550686 enhancer molregno 1579410 CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3cccc(C)c3 3856 3 873064 predicted 3.01420102260096 5.07068838320406 enhancer molregno 873064 CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccccc3C 3856 11 888709 actual 3 5.32735893438633 enhancer molregno 888709 CN(C)c1cc(Nc2cccc(O)c2)c(c3nonc13)[N+](=O)[O-] 4711 8 440875 predicted 4.51663029473965 3.32726465062935 inhibitor molregno 440875 NS(=O)(=O)c1ccc(N\N=C\2/C(=O)Nc3ccc(cc23)S(=O)(=O)N)cc1 935 3 1612002 predicted 3.0853646631799 5.63980666196391 enhancer molregno 1612002 CN1C(=O)C(\C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])C(=O)N(C)C1=O 9444 2 75027 predicted 3.24854792068404 5.81226593639813 enhancer molregno 75027 CCN1c2ncccc2c3nnnn3c4c(C)ccnc14 219 2 145506 predicted 4.42163212207407 3.12694888877311 inhibitor molregno 145506 Oc1nc2cc3cc(OCCCc4nnn[nH]4)ccc3[nH]c2n1 2025 5 584803 predicted 3.48725 5.20344888398881 enhancer molregno 584803 [I-].C[n+]1ccc(C=Cc2ccc(O)cc2)cc1 4142 2 584803 predicted 3.48725 5.20344888398881 enhancer molregno 584803 [I-].C[n+]1ccc(C=Cc2ccc(O)cc2)cc1 4142 2 384617 predicted 3.02371647598433 6.30641878135481 enhancer molregno 384617 CC(=O)N\C=C\c1cccc2ccccc12 2931 4 384618 predicted 3.02964559498042 6.21035172688351 enhancer molregno 384618 CC(=O)N\C=C\c1ccc2ccccc2c1 2931 2 436246 predicted 5.958 2.00043451177402 inhibitor molregno 436246 CC(=O)Nc1cc(ccc1O)c2ccccc2 3200 9 30316 predicted 4.42065520887157 2.8116471958755 inhibitor molregno 30316 Cc1cccc(Nc2ccccc2C(=O)O)c1 450 4 986694 actual 5.079 2.00043451177402 inhibitor molregno 986694 COc1ccc2[nH]c3ccc(OC)cc3c2c1 3092 17 929061 actual 3 5.72015930340596 enhancer molregno 929061 CSc1cccc(NC(=O)\C=C\c2occc2)c1 4751 21 752561 actual 5.475 2.00043451177402 inhibitor molregno 752561 COc1cccc(Nc2ccccc2C(=O)O)c1 450 13 1349751 predicted 4.3921875 2.13115752219523 inhibitor molregno 1349751 COc1ccc(C(=O)O)c(Nc2ccccc2)c1 450 3 1020877 predicted 4.70718222916843 2.40934063239131 inhibitor molregno 1020877 COc1ccc(Nc2ccccc2C(=O)O)cc1 450 8 1487082 predicted 5.28716933075463 2.57241060466817 inhibitor molregno 1487082 COc1ccc(NC(=S)c2ccc(O)cc2O)cc1O 8983 6 793494 predicted 6.407 3.29474075814684 inhibitor molregno 793494 Cc1ccc2OC=C(C3NC(CS3)C(=O)O)C(=O)c2c1 4743 8 793494 predicted 6.407 3.29474075814684 inhibitor molregno 793494 Cc1ccc2OC=C(C3NC(CS3)C(=O)O)C(=O)c2c1 4743 8 988835 actual 6.407 2.00043451177402 inhibitor molregno 988835 Cc1ccc2OC=C(C3N[C@@H](CS3)C(=O)O)C(=O)c2c1 4743 18 728340 predicted 5.383 2.00043451177402 inhibitor molregno 728340 C\C(=C/1\SC(=S)N(CCC(=O)O)C1=O)\c2ccc(O)cc2 5218 18 998451 actual 3 5.15806815492241 enhancer molregno 998451 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)NCC=C 5583 10 1097600 actual 3 5.10473535052001 enhancer molregno 1097600 CC(=O)Nc1ccccc1Sc2ccccc2 1519 3 984243 actual 3 5.12240640009291 enhancer molregno 984243 CNC(=O)c1cc2CCc3ccccc3c2s1 5436 15 877695 predicted 5.52025 2.89239778091743 inhibitor molregno 877695 Cc1ccc(cc1)N2C(SCC2=O)c3cccs3 6648 8 184371 predicted 4.00132272219099 5.60569278668846 enhancer molregno 184371 N[C@H](COc1cnc(Cl)c(Br)c1)Cc2ccccc2 492 12 99777 predicted 3.09842398838982 5.04550698227972 enhancer molregno 99777 C[C@H](\N=C(/S)\Nc1ccc(Br)cn1)c2ccccc2 1089 2 980882 predicted 3.03076812551202 5.01486903921034 enhancer molregno 980882 CCc1cc(cs1)C(=O)Nc2ccc(C)cc2Br 5928 15 873597 actual 3 5.06963592814139 enhancer molregno 873597 Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1 6819 5 1100174 predicted 4.5485581664654 3.03623676775467 inhibitor molregno 1100174 Clc1ccc(cc1)N2CCN(CC2)c3ccnc(Cl)n3 764 9 1559210 predicted 4.57120549708373 4.86189160135933 inhibitor molregno 1559210 CCCSc1c(Cl)c(SCCC)c(C#N)c(F)c1C#N 9198 2 805083 predicted 5.70175 2.38117214370956 inhibitor molregno 805083 Fc1cnc(Cl)nc1N2CCN(CC2)c3ccccc3 3289 5 114439 predicted 3.20212846096962 5.36026042999008 enhancer molregno 114439 CCN1c2nc(N)c(Cl)cc2N(C)C(=O)c3cccnc13 1075 2 1110147 predicted 5.04052688519027 2.9756833164298 inhibitor molregno 1110147 COc1cccc(CNc2nc3nc(C)c(Cl)c(O)n3n2)c1 5708 2 1750499 predicted 4.37028078290773 3.62430092805114 inhibitor molregno 1750499 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(Cl)cc3 355 3 47031 predicted 4.08775 5.01418231642135 both molregno 47031 CN(Cc1ccccc1Cl)c2cnc3nc(N)nc(N)c3n2 685 4 925591 actual 3 5.14017870316504 enhancer molregno 925591 Cc1cc(C)n(n1)c2nnc(NCc3ccc(Cl)cc3)nn2 5673 16 329152 predicted 3.28073942745683 6.30696922925653 enhancer molregno 329152 OC(Cc1cccc(c1)c2ccc(F)c(F)c2)(P(=O)(O)O)P(=O)(O)O 2545 2 1740850 predicted 4.38399250108401 2.83851048358426 inhibitor molregno 1740850 CCCCCCNc1c(F)c(C#N)c(F)c(F)c1C#N 9711 2 1740852 predicted 4.87859468632008 2.57184218759008 inhibitor molregno 1740852 CCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N 9710 2 1368678 predicted 5.00537151781563 2.90610178927986 inhibitor molregno 1368678 Cc1n[nH]c(C)c1CC(=O)NCc2ccc(F)c(F)c2F 8653 2 389243 predicted 4.4175 3.89919989333984 inhibitor molregno 389243 CNc1cc(ccc1NS(=O)(=O)N)c2ccc(cc2)C(F)(F)F 2947 2 2083304 predicted 4.31247846901999 3.84604559031461 inhibitor molregno 2083304 CN1CCN(CC1)C(=O)c2nc3cc(ccc3s2)C(F)(F)F 11544 3 771863 predicted 3.0849184406887 5.00333032852577 enhancer molregno 771863 NC(=O)Nn1c(CCC(=O)O)ccc1c2ccc(F)cc2 4639 8 855423 actual 3 8.99995656838041 enhancer molregno 855423 OC(=O)CCCn1cc(NC(=O)c2cccc(F)c2)cn1 5768 2 1262209 predicted 3.22362179593623 5.01503845229846 enhancer molregno 1262209 Nc1nc(N2CCNCC2)c3oc4cccc(F)c4c3n1 7943 2 47990 predicted 3.39977313270889 5.1534653496192 enhancer molregno 47990 CN(Cc1ccc(F)cc1)c2cnc3nc(N)nc(N)c3n2 671 4 289362 predicted 3.36117529778696 4.98757507293885 enhancer molregno 289362 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3nnc(\C=N\O)n3 1282 7 1488588 predicted 4.89775 3.57364238118973 inhibitor molregno 1488588 CCc1nc2ccc(F)cc2c(OC(=O)C)c1C 8975 4 296516 predicted 4.34625 3.16423788963015 inhibitor molregno 296516 C1C\C(=C/c2c[nH]cn2)\c3ccccc3C1 2315 5 296527 predicted 4.34625 3.16423788963015 inhibitor molregno 296527 C1C\C(=C\c2c[nH]cn2)\c3ccccc3C1 2315 5 1016374 actual 6.619 2.00043451177402 inhibitor molregno 1016374 CCc1ccc2cccc3N(C)C=Nc1c23 5729 7 1679495 predicted 4.43253867192685 3.0388741357596 inhibitor molregno 1679495 Cc1ccc(\C=N\Cc2ccncc2)c(O)c1 5441 5 882979 actual 3 5.03476210625921 enhancer molregno 882979 CCc1ccc(NC(=O)c2cccnc2)cc1 5717 9 838536 predicted 4.72535313828755 3.00459247414189 inhibitor molregno 838536 COc1ccc2C(=NN(C)c3cccc1c23)C 4734 20 166153 predicted 4.29052527341708 3.37200052989933 inhibitor molregno 166153 ON\C=N\c1ccc(Cc2ccccc2)cc1 1525 3 1491254 predicted 4.73255958869521 3.82454817851255 inhibitor molregno 1491254 [Cl-].O\N=C\c1cc[n+](COCc2ccccc2)cc1 8998 2 901523 predicted 6.61 2.00043451177402 inhibitor molregno 901523 Cc1ccc(Nc2ccc(cc2N)C(=O)O)cc1 2153 17 559025 predicted 3.23056371992791 5.16838692938446 enhancer molregno 559025 NC(=O)c1ccccc1Nc2cccc(CO)c2 2905 2 434482 predicted 4.36844756908352 2.00043451177402 inhibitor molregno 434482 Oc1cc2CCNC(c3ccccn3)c2cc1O 3239 2 972920 predicted 5.41086982890186 2.86587288006476 inhibitor molregno 972920 COc1ccccc1c2nc(C)c(C(=O)C)c(S)n2 6414 6 1700955 actual 6.507 2.00043451177402 inhibitor molregno 1700955 Cc1ccc(N\N=C\2/CCS(=O)(=O)c3sccc23)cc1 5026 16 385634 predicted 4.83316160459969 2.63537971491398 inhibitor molregno 385634 NC(=O)c1c2CCCCc2sc1NC(=O)c3cccs3 2921 3 971441 predicted 5.932 2.00043451177402 inhibitor molregno 971441 COc1cccc(Nc2ccc(cc2N)C(=O)O)c1 2153 13 1681228 predicted 5.378 2.00043451177402 inhibitor molregno 1681228 COc1cc(\C=C\2/SC3=NCCCN3C2=O)ccc1O 5218 13 235720 predicted 3 5.45109635012557 enhancer molregno 235720 C[S+]([O-])c1ccc(NC(=O)\C(=C(/O)\C2CC2)\C#N)cc1 35 3 103323 predicted 3.05629100976647 5.32877895104373 enhancer molregno 103323 NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2 1583 2 1610688 predicted 4.59440463885564 3.09111130521024 inhibitor molregno 1610688 CN1[C@@H](CS[C@@H]1c2csc(n2)c3ccccc3O)C(=O)O 9430 2 1698196 predicted 5.919 2.00043451177402 inhibitor molregno 1698196 COc1ccc(\C=N\NC(=O)c2ccoc2C)cc1O 5569 11 967683 actual 3 5.26884531229258 enhancer molregno 967683 COc1cc(ccc1NC=O)S(=O)(=O)Nc2ccccc2 789 2 1264543 predicted 3.95659184841598 5.36478829841688 enhancer molregno 1264543 Cc1ccc(cc1C)S2=NS(=O)(=O)c3ccc(cc23)S(=O)(=O)N 7952 2 988344 predicted 5.861 2.00043451177402 inhibitor molregno 988344 COC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(O)cc2 5100 8 1002844 actual 3 8.99995656838041 enhancer molregno 1002844 CCOC(=O)c1sc2cc(cc(SCC(=O)OC)c2c1N)[N+](=O)[O-] 6148 19 1332011 predicted 4.54240745021484 3.5659657556523 inhibitor molregno 1332011 OC(=O)CN(CCc1cccs1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-] 8479 2 920209 actual 3 4.98262590393058 enhancer molregno 920209 COC(=O)C(CC=C)(C(=O)OC)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] 6125 3 192736 predicted 4.981 3.74867201548454 inhibitor molregno 192736 Cc1nc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O 1969 6 1290779 predicted 4.5227830869481 3.22494185505291 inhibitor molregno 1290779 I.C1CNC(=N\N=C\c2ccc3ccccc3c2)N1 8390 2 1290779 predicted 4.5227830869481 3.22494185505291 inhibitor molregno 1290779 I.C1CNC(=N\N=C\c2ccc3ccccc3c2)N1 8390 2 123668 predicted 3.02273923450999 5.87129755490343 enhancer molregno 123668 CN(C)c1ccc(cc1)c2cc3[nH]ccnc3n2 792 7 935381 predicted 3.01157089318982 5.18429911430564 enhancer molregno 935381 C1CN(CCO1)c2[nH]cnc3c4ccccc4nc23 5429 9 1686651 actual 6.525 2.00043451177402 inhibitor molregno 1686651 C\C(=N/Nc1nc2ccccc2[nH]1)\c3oc(C)cc3 5921 16 1634496 predicted 5.267 2.00043451177402 inhibitor molregno 1634496 CC1=C(C(=O)N(N1)c2ccccc2)c3cc(C)n[nH]3 5036 18 1685164 predicted 6.12198671041151 2.41443890746558 inhibitor molregno 1685164 C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2ccc(N)cc2 4768 23 1301322 actual 6.854 2.00043451177402 inhibitor molregno 1301322 C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2cccc(N)c2 4768 27 248963 predicted 5.411 2.03628916511789 inhibitor molregno 248963 CC(C)c1n[nH]c2c3cccc(NC(=O)N)c3C(=O)c12 1092 6 1067354 predicted 3.11540652286285 5.77146009570523 enhancer molregno 1067354 CNc1nn2c(C)ccnc2c1S(=O)(=O)c3ccccc3 7145 2 814246 actual 6.556 2.00043451177402 inhibitor molregno 814246 CN(C)S(=O)(=O)c1cccc(c1)c2cn3cccnc3n2 5274 11 1147733 predicted 3.08546895567733 5.41717913317003 enhancer molregno 1147733 CCOC(=O)CSc1nc2ccccc2c3nc(C)nn13 2913 2 601003 predicted 4.5896471908727 3.02872022491333 inhibitor molregno 601003 COc1ccccc1Sc2oc3nc(N)nc(N)c3c2C 1996 4 1051951 predicted 3.08520492638455 5.21999552196647 enhancer molregno 1051951 CC(OC(=O)Nc1ccccc1)c2sc3nncn3c2C 7089 2 1582550 predicted 3 4.99842483360109 enhancer molregno 1582550 [N-]=[N+]=Nc1ccc(cc1)S(=O)(=O)NCCc2ccccc2 9340 2 926916 actual 3 5.26884531229258 enhancer molregno 926916 Cc1onc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c1 6804 5 598818 predicted 4.32156978781258 3.33415579014512 inhibitor molregno 598818 CS(=O)(=O)[O-].CS(=O)(=O)[O-].O\N=C\c1cccc[n+]1COC[n+]2ccccc2\C=N\O 4233 2 1700261 actual 5.155 2.00043451177402 inhibitor molregno 1700261 Cn1cccc1CC(=O)N\N=C\c2ccc(cc2)[N+](=O)[O-] 4667 6 984558 actual 3 5.2498774732166 enhancer molregno 984558 [O-][N+](=O)c1ccc(s1)C(=O)N2CCN(CC2)c3ccccn3 6780 10 468011 predicted 3.23645894508649 5.33774957409956 enhancer molregno 468011 CN(C)c1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 3101 4 1022820 predicted 3.03327817085026 5.10159591754534 enhancer molregno 1022820 COc1ccc(cc1NC(=O)CSc2nccc(C)n2)[N+](=O)[O-] 6056 8 324564 predicted 3 5.00800271245424 enhancer molregno 324564 CCN1\C(=N\N=C\c2cccc(c2)[N+](=O)[O-])\SC(CC(=O)O)C1=O 2512 2 324563 predicted 3 5.00800271245424 enhancer molregno 324563 CCN1\C(=N\N=C\c2ccccc2[N+](=O)[O-])\SC(CC(=O)O)C1=O 2512 2 1577799 predicted 3.18709104203793 5.30357513543477 enhancer molregno 1577799 CC1CCN(CC1)C2=NC(=O)c3cc(cc(c3S2)[N+](=O)[O-])[N+](=O)[O-] 8763 2 198566 actual 3 8.99995656838041 enhancer molregno 198566 COc1cc(SSc2cc(OC)cc(c2N)[N+](=O)[O-])c(N)c(c1)[N+](=O)[O-] 1266 35 358324 predicted 4.72125 3.75031502592562 inhibitor molregno 358324 COc1cccc(Nc2nc(cs2)n3ccnc3C)c1 2745 2 911699 actual 3 5 enhancer molregno 911699 CCc1nnc(NC(=O)Cc2c[nH]c3ccccc23)s1 4786 4 857131 actual 5.193 2.00043451177402 inhibitor molregno 857131 CC(C)C1C(=C(N)Oc2[nH]nc(c3cccs3)c12)C#N 6835 6 350389 predicted 4.56100257620691 3.14877961571742 inhibitor molregno 350389 CC(C)CN1Cc2c(ccc3nc(C#N)sc23)N=C1 2715 5 1480922 predicted 4.47556798027957 3.10149547971554 inhibitor molregno 1480922 Cn1cccc1\C=N\C(=N)Nc2nc3ccccc3[nH]2 8929 6 1530415 predicted 3.09270081352574 5.91968079665704 enhancer molregno 1530415 Cc1ncc([N+](=O)[O-])n1CCSc2oc(nn2)c3ccc(N)cc3 9154 4 1530414 predicted 3.09270081352574 5.91968079665704 enhancer molregno 1530414 Cc1ncc([N+](=O)[O-])n1CCSc2oc(nn2)c3ccccc3N 9154 4 1822647 predicted 3.17995817183283 5.15203502456972 enhancer molregno 1822647 [O-][N+](=O)c1ncn(CCCCNC(=O)c2nc3ccccc3s2)n1 9966 5 547656 predicted 3.48947630844468 5.07736498530346 enhancer molregno 547656 Cl.Cc1ccc(cc1)c2nc3sccn3c2\C=N\N=C(N)N 73 2 2089927 predicted 4.4575 3.95734058537784 inhibitor molregno 2089927 COc1ccc(c(OC)c1)c2ccccc2O 7582 2 2089929 predicted 4.4575 3.85875240448928 inhibitor molregno 2089929 COc1ccc(c(OC)c1)c2ccc(O)cc2 7582 2 120179 predicted 4.33425 3.04170948338389 inhibitor molregno 120179 C1CSC(SC1)c2ccc3ccccc3c2 382 2 456643 predicted 4.74717166808042 3.46426953288642 inhibitor molregno 456643 Cc1ccc(SSSc2ccc(C)cc2)cc1 3535 2 358794 predicted 3.42561422579822 4.98051665515473 enhancer drug DIBENZYL TRISULFIDE C(SSSCc1ccccc1)c2ccccc2 2744 27 340952 predicted 3.7749825910649 5.07967556207422 enhancer molregno 340952 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=C(Br)Br)n2cnc3c(NC4CC4)ncnc23 67 2 905101 actual 3 5.23113882538659 enhancer molregno 905101 CC1CC1C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br 5497 4 392093 predicted 4.41824215698279 2.95405930058921 inhibitor molregno 392093 CCOC(=O)C1=C(CCNC1)c2ccc(Cl)c(Cl)c2 2970 4 2090433 predicted 5.13775 3.49139593587278 inhibitor molregno 2090433 CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccc(Cl)cc2 11640 5 2091349 predicted 4.4575 3.0568925689897 inhibitor molregno 2091349 Cc1c(Cl)c(ccc1C(O)(C(C)(C)C)C(F)(F)F)C#N 11621 2 2090432 predicted 4.292475 3.60029117607233 inhibitor molregno 2090432 CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccc(F)cc2 11640 6 179923 predicted 4.741 3.62230029090926 inhibitor molregno 179923 Nc1c2CCCCCc2nc3cccc(Cl)c13 537 2 798451 actual 5.64 2.00043451177402 inhibitor molregno 798451 Clc1ccccc1CSC2=NCCN2C(=O)C3CC3 5070 4 397006 predicted 4.28441099416747 3.36005562039335 inhibitor molregno 397006 CN(C)c1cc(oc1C(=O)N=C(N)N)c2cccc(Cl)c2 3003 2 1262486 predicted 4.34524080584436 2.78047575262061 inhibitor molregno 1262486 CN1CCN(CC1)c2nc(N)nc3c2oc4ncc(Cl)cc34 7943 2 1425748 predicted 3.28833880757259 5.52212914269409 enhancer molregno 1425748 Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4(F)F 8766 3 1096152 actual 5.358 2.00043451177402 inhibitor molregno 1096152 CCC(=O)N1CCN=C1SCc2cccc(c2)C(F)(F)F 5380 2 649806 predicted 5.40348500216801 3.30775750158932 inhibitor molregno 649806 Nc1ccc(\C=C\c2cc(N)cc(N)c2)cc1 4444 2 916433 actual 6.044 2.00043451177402 inhibitor molregno 916433 COc1ccccc1NC(=O)Nc2ncccc2C 83 4 1687585 actual 5.169 2.00043451177402 inhibitor molregno 1687585 CN(C)c1ccc(\C=N\NC(=O)c2occc2)cc1 5318 25 1683476 actual 3 5.12240640009291 enhancer molregno 1683476 Cn1cccc1CC(=O)N\N=C\C=C\c2occc2 4667 30 1680291 actual 6.113 2.00043451177402 inhibitor molregno 1680291 COc1ccc(\C=N\Nc2ccccn2)cc1OC 4850 14 2078306 predicted 4.3686626629679 3.3860465681314 inhibitor molregno 2078306 CCOC(=O)C1=C(C)Nc2nccn2C1c3cccs3 11486 2 1202946 predicted 4.76689648016218 3.62066513957186 inhibitor molregno 1202946 CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N)cc1 7722 2 1202946 predicted 4.76689648016218 3.62066513957186 inhibitor molregno 1202946 CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N)cc1 7722 2 1027767 actual 3 6.27875360095283 enhancer molregno 1027767 CC1=CN2C(=O)C(=C(N=C2C=C1)N3CCOCC3)C=O 6416 4 2078304 predicted 4.48605301246103 2.42006091668911 inhibitor molregno 2078304 CCOC(=O)C1=C(C)Nc2nccn2C1c3cocc3 11486 2 947906 predicted 4.36083184510107 3.21151221723503 inhibitor molregno 947906 Cc1ccc2sc(NNC(=O)C3=COCCO3)nc2c1C 6129 6 999751 actual 3 5.0871501757189 enhancer molregno 999751 NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2)cc1 6221 4 1022454 actual 3 5.26884531229258 enhancer molregno 1022454 COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1 4651 8 921997 actual 5.341 2.00043451177402 inhibitor molregno 921997 Cc1cc(C)n(CCc2nc(cs2)c3occc3)n1 4764 29 2084391 predicted 3.68025 5.28896696039856 enhancer molregno 2084391 CSc1sc(c2CC3(CCC3)NC(=O)c12)c4cc[nH]n4 11531 2 969829 actual 3 5.10473535052001 enhancer molregno 969829 CC(=C)CN=C(S)Nc1cccc2cnccc12 5158 10 1262207 predicted 3.06561599225988 5.01503845229846 enhancer molregno 1262207 Nc1nc(N2CCNCC2)c3oc4ccccc4c3n1 7943 2 1728507 predicted 4.561 2.99470712499307 inhibitor molregno 1728507 Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occn4 9597 3 608402 predicted 3 5.30692645889094 enhancer molregno 608402 Cc1[nH]cnc1CN2CCN(C2=O)c3cccc(c3)[N+](=O)[O-] 1796 6 398530 predicted 3.27536392570533 5.1704251484297 enhancer molregno 398530 Nc1nc(c2occc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n1 1131 3 607657 predicted 3.36454311936337 5.09264157744866 enhancer molregno 607657 OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)c4cc[nH]c4 67 5 581625 predicted 3.64269081493142 5.32979984172585 enhancer molregno 581625 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4c[nH]cn4 67 9 581599 predicted 3.64269081493142 5.53979250047332 enhancer molregno 581599 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4cn[nH]c4 67 8 581591 predicted 3.6434675283973 5.55065461035701 enhancer molregno 581591 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4ccn[nH]4 67 9 769571 actual 6.671 2.00043451177402 inhibitor molregno 769571 Cc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2 4787 9 922395 predicted 6.4515 3.50704782591799 inhibitor molregno 922395 Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2 4787 9 765681 actual 3 5.06963592814139 enhancer molregno 765681 COc1ccc(cc1)c2nnc(SCc3csc(N)n3)n2C 4846 5 1108215 actual 5.066 2.00043451177402 inhibitor molregno 1108215 Cc1ccn(Cc2nnc(S)n2Cc3ccccc3)n1 7222 4 382024 predicted 4.62012052747635 3.69360011549936 inhibitor molregno 382024 CCc1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13 2927 2 731668 predicted 4.47268636748686 2.25523236413467 inhibitor molregno 731668 Cc1ccc(cc1)n2c(S)nnc2c3cc(C)n(C)n3 5423 10 816165 actual 6.507 2.00043451177402 inhibitor molregno 816165 Cc1cc(C)nc(Nc2n[nH]c(n2)c3ccc(N)cc3)n1 5955 13 1266043 predicted 3.49325 5.23657132379171 enhancer molregno 1266043 Cl.[O-][N+](=O)c1ncn(CCCCNc2ccnc3cccnc23)n1 7969 3 1441965 predicted 4.40613453511388 3.2432454187573 inhibitor molregno 1441965 Cn1cc2c(nc(NCCCO)n3nc(nc23)c4occc4)n1 8821 5 469127 predicted 4.79271508659362 2.93012475646253 inhibitor molregno 469127 Cc1cc(Nc2ccccc2)cc(C)c1O 3517 2 865393 predicted 5.579 2.00043451177402 inhibitor molregno 865393 Cl.Cc1ccc(O)c(CCc2ccc(O)cc2)n1 5501 8 865393 predicted 5.579 2.00043451177402 inhibitor molregno 865393 Cl.Cc1ccc(O)c(CCc2ccc(O)cc2)n1 5501 8 837598 predicted 4.45217918195614 2.84599477164778 inhibitor molregno 837598 CCOC(=O)C1=C(O)\C(=C/c2sccc2C)\N=C1C 6288 7 771888 actual 3 8.99995656838041 enhancer molregno 771888 COc1cc2c(CCc3cnoc23)c(OC)c1OC 5456 7 158138 predicted 3.10093184861947 5.30015945162673 enhancer molregno 158138 COc1ccc2OC(=CC(=O)c2c1)N3CCOCC3 1783 3 30594 predicted 3.07784270725055 5.05339128300645 enhancer molregno 30594 CC(CC(=O)O)C(=O)N1[C@@H](Cc2ccccc12)C(=O)O 1942 3 31269 predicted 3.07784270725055 5.03502756553898 enhancer molregno 31269 OC(=O)CCCC(=O)N1C(Cc2ccccc12)C(=O)O 1942 3 728964 actual 3 8.99995656838041 enhancer molregno 728964 CCC1=C\C(=C\N(C)c2ccccc2)\C(=O)S1 4923 22 210411 predicted 5.19423008707426 3.3330523212885 inhibitor molregno 210411 COc1cc(Cc2cnc(N)c(Br)c2N)cc(OC)c1O 714 3 346625 predicted 5.16005342213447 3.14579102385946 inhibitor molregno 346625 OC1CCN(CC1)c2c[nH]nc2c3cc(Br)c(O)cc3O 2662 3 93051 predicted 3 5.23472493186389 enhancer molregno 93051 N[C@@H](C[C@@H](C\C=C\c1ccc(Br)cc1)C(=O)O)C(=O)O 265 3 429419 predicted 5.30346017414851 2.89855385353648 inhibitor molregno 429419 CN1CCN(CC1)c2nc3cc(Cl)c(Cl)cc3nc2C 3289 2 843289 actual 3 5.34748739690298 enhancer molregno 843289 COc1ccc(Cl)c2sc(nc12)N3CCN(CC3)C(=O)C 6562 3 2090431 predicted 4.38191666666667 3.2887561084802 inhibitor molregno 2090431 CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccccc2 11640 5 1427611 predicted 3.01840053570266 5.01468806116518 enhancer molregno 1427611 C[C@@](CCn1cc(nn1)c2cccc(F)c2F)(C(=O)NO)S(=O)(=O)C 8788 4 2091174 predicted 4.4575 3.16528568384742 inhibitor molregno 2091174 CC(C)C(O)(c1ccc(C#N)c(C)c1C)C(F)(F)F 11621 2 2018791 predicted 4.49963232474 2.57463970527641 inhibitor molregno 2018791 COc1cc2sc(nc2cc1F)c3c(N)n[nH]c3NCCCO 11037 2 705176 actual 3 4.98262590393058 enhancer molregno 705176 Cl.C1CN(CCN1)c2cccc3ccccc23 2360 12 705176 actual 3 4.98262590393058 enhancer molregno 705176 Cl.C1CN(CCN1)c2cccc3ccccc23 2360 12 1403626 predicted 4.46084998147902 4.688987138328 both molregno 1403626 Nc1ccccc1CCc2ccccc2N 8713 3 1084914 actual 5.72 2.00043451177402 inhibitor molregno 1084914 Nc1ccc(CCc2ccc(N)cc2)cc1 4443 2 649493 predicted 4.69200011149502 3.46911769760238 inhibitor molregno 649493 Nc1ccc(CCc2cccc(N)c2)cc1 4443 2 1982537 predicted 4.45543233158995 4.03614924171646 inhibitor molregno 1982537 CCc1ccc2C3=C(CCCN3)C(=O)Nc2c1 11008 2 440188 predicted 4.51601580049205 2.50330696713781 inhibitor molregno 440188 OC(=O)c1ccccc1OC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-] 3231 2 1033710 actual 3 5.01737409606942 enhancer molregno 1033710 CCC(=O)Nc1cc2CCN3C(=O)CCc(c1)c23 6950 3 774390 actual 6.496 2.00043451177402 inhibitor molregno 774390 Cc1ccc(c(C)c1)S(=O)(=O)NNc2ccccc2 6343 18 1972588 predicted 4.46093997068193 2.51176525647068 inhibitor molregno 1972588 CC(C)(C)c1cnc(NC(=O)c2ccccc2O)s1 11690 3 752825 actual 5.563 2.00043451177402 inhibitor molregno 752825 CCCc1cc(C(=O)N)c(NC(=O)c2ccoc2C)s1 5233 19 1610687 predicted 4.7035 2.05063102645544 inhibitor molregno 1610687 CN1[C@H](SC[C@H]1C(=O)O)[C@H]2CSC(=N2)c3ccccc3O 9431 2 964564 predicted 6.11 2.00043451177402 inhibitor molregno 964564 CCn1c(C)cc(\C=C/2\SC(=S)N(CC(=O)O)C2=O)c1C 4441 17 756529 actual 5.097 2.00043451177402 inhibitor molregno 756529 O=C(NCCSc1c[nH]c2ccccc12)C3CC3 6569 3 553907 predicted 4.35709170523137 2.32937824311483 inhibitor molregno 553907 C\N=C(/S)\[C@@]1(CCCC[S+]1[O-])c2nc3ccccc3s2 94 2 585979 predicted 4.38996245607028 4.74034101978149 both molregno 585979 CCn1c2ccccc2[n+]3c(C)cc(C)nc13 775 2 1059106 predicted 4.77288068405958 4.79521178615314 inhibitor molregno 1059106 [Br-].[Br-].O\N=C\c1cc[n+](CCC[n+]2ccccc2)cc1 2805 2 436004 predicted 3 7.33373691203118 enhancer molregno 436004 CN(C)c1ccc(N)c(NC(=O)c2cccnc2)c1 3201 2 1425759 predicted 3.3582989817211 5.52212914269409 enhancer molregno 1425759 Cc1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](O)C4 8765 3 1425758 predicted 3.3582989817211 5.52212914269409 enhancer molregno 1425758 Cc1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@@H](O)C4 8765 3 1280940 predicted 3.00673492869487 5.02508188694817 enhancer molregno 1280940 CC(=O)C1=C(NNc2nc(C)cc(C)n2)C=C(C)OC1=O 8052 3 1036839 predicted 3.11077283481158 5.90503410170581 enhancer molregno 1036839 CN1C(=O)N(C)C(=O)C(=C(C)Nc2ccccc2N)C1=O 4279 4 777988 actual 3 8.99995656838041 enhancer molregno 777988 CC(C)(C)NC(=O)CN1C=Nc2cc(ccc2C1=O)[N+](=O)[O-] 6552 4 1736520 predicted 5.2822158754867 3.46917524501848 inhibitor molregno 1736520 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc(n[nH]2)c3ccc(cc3)[N+](=O)[O-] 3847 2 2081481 predicted 4.3605 2.47540895797849 inhibitor molregno 2081481 CCCCCNC(=O)Nc1nc2ccc(cc2s1)C#N 11510 2 1237129 predicted 4.33425 2.41277429040416 inhibitor molregno 1237129 COCCNc1nc(NCc2cccs2)nc3ccsc13 7901 2 1008785 actual 5.604 2.00043451177402 inhibitor molregno 1008785 CCn1c(S)nnc1c2ccc3[nH]c(C)c(C)c3c2 5276 17 1140783 predicted 4.55098500216801 3.1028431941842 inhibitor molregno 1140783 CC(C)c1cc(nc(N)n1)c2ccc3c(N)n[nH]c3c2 4182 6 507416 predicted 3.12653526778196 5.09493954797104 enhancer molregno 507416 CCOC(=O)CSc1oc(CSc2nc3nc(C)cc(C)n3n2)nn1 3339 2 831904 predicted 5.09475 3.47175796671009 inhibitor molregno 831904 COc1cccc(NC(=NNC(=O)c2c(c(C)nn2C)[N+](=O)[O-])S)c1 5108 6 1320174 predicted 3.07959604437505 5.40258972543298 enhancer molregno 1320174 COCN1C(=O)N(C)C(=O)c2c1nc3N(COC)C(=O)N(C)C(=O)c3[n+]2[O-] 8221 2 162883 predicted 3.72884543648141 5.00758857588297 enhancer molregno 162883 NC(=N)Nc1nc(CSCCNC(=O)c2ccc(cc2)N=[N+]=[N-])cs1 797 2 942140 actual 3 5.15806815492241 enhancer molregno 942140 CC(=O)N1CCN(CC(=O)Nc2ccc(cc2Br)[N+](=O)[O-])CC1 5510 5 1002842 actual 5.579 2.00043451177402 inhibitor molregno 1002842 Cl.NCCCCCc1oc(SCc2ccc(Cl)cc2Cl)nn1 6012 8 1002842 actual 5.579 2.00043451177402 inhibitor molregno 1002842 Cl.NCCCCCc1oc(SCc2ccc(Cl)cc2Cl)nn1 6012 8 1788349 predicted 4.33425 3.78610068966963 inhibitor molregno 1788349 CCCCCCN1C(=S)NN=C1c2cccc(Cl)c2Cl 9046 2 2095529 predicted 4.46900033481416 2.61763008012965 inhibitor molregno 2095529 Clc1cccc(c1)C(=O)NC(=S)NC2CCCCC2 11678 3 1055550 predicted 4.62487941083771 3.07387279556206 inhibitor molregno 1055550 CN1CCN(CC1)\C(=N/O)\c2cc3cc(Cl)ccc3[nH]2 2415 5 1335777 predicted 4.5359614303457 2.96129160388686 inhibitor molregno 1335777 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3occc3 8483 2 864219 actual 3 5.19426522798427 enhancer molregno 864219 Cl.NC1=NC2(CCCCC2)N(C(=N1)N)c3ccc(F)cc3F 5052 3 2017944 predicted 4.49921968632008 3.0966935598182 inhibitor molregno 2017944 CCC(C[C@H]1COC(=N1)N)c2ccc(cc2)C(F)(F)F 11261 2 853569 actual 3 5.05217801166507 enhancer molregno 853569 CCOC(=O)C(NC(=O)Nc1ccccc1)(OCC)C(F)(F)F 6687 2 1094256 actual 6.137 2.00043451177402 inhibitor molregno 1094256 CC(C)CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C1=O)C(F)(F)F 7292 2 551695 predicted 4.3535 2.94815643401726 inhibitor molregno 551695 Cl.CN1CCN(CC1)C(C#N)c2ccc3OCOc3c2 616 2 1097294 predicted 5.884 2.00043451177402 inhibitor molregno 1097294 CN(C)c1ccc(NC(=O)c2c(C)onc2C)cc1 4758 3 1009301 actual 5.132 2.00043451177402 inhibitor molregno 1009301 OC(=O)CCCCCNc1nc(S)nc2ccccc12 6049 13 1117592 actual 3 8.99995656838041 enhancer molregno 1117592 COc1cc(N=C(S)N2CCOCC2)c(cc1OC)C#N 7399 2 138105 predicted 3.18663145971473 5.50512987815328 enhancer molregno 138105 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)\C(=N/O)\C 1282 3 1035865 actual 3 6.38021124171161 enhancer molregno 1035865 [O-][N+](=O)c1ccc(NC(=O)CCC(=O)N2CCCC2)cc1 6494 5 742608 actual 3 5.01737409606942 enhancer molregno 742608 CCCc1c(O)nc(SCC(=O)NCc2occc2)nc1O 3107 2 290896 predicted 4.60875 4.21311675825943 inhibitor molregno 290896 Cc1cccc(NS(=O)(=O)NS(=O)(=O)Nc2cccc(C)c2)c1 1657 2 290895 predicted 4.96039839997677 3.36805802895539 inhibitor molregno 290895 CSc1cccc(NS(=O)(=O)NS(=O)(=O)Nc2cccc(SC)c2)c1 1657 2 4482 predicted 3.07784270725055 5.11077451737633 enhancer molregno 4482 CC(C)(C)OC(=O)NC(Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O 1363 5 551927 predicted 4.67095532420874 2.43063748359231 inhibitor molregno 551927 Cl.CCC1N2Cc3c4CCCCc4sc3N=C2NC1=O 129 2 930399 actual 3 8.99995656838041 enhancer molregno 930399 COCCCN=C(S)Nc1cccc2ncccc12 6037 12 963588 predicted 4.75534722222222 3.27094713367913 inhibitor molregno 963588 CCCC(=O)Nc1ccc2c(c1)nc3CSCCn23 4827 12 1000120 actual 5.562 2.00043451177402 inhibitor molregno 1000120 CCN(CC)c1ccc(\C=C\2/SC(=NC2=O)N)cc1 4924 15 783418 actual 6.611 2.00043451177402 inhibitor molregno 783418 CC(C)C(=O)Nc1ccc2c(c1)nc3CSCCn23 4827 9 815578 actual 6.019 2.00043451177402 inhibitor molregno 815578 Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1 5950 13 1701715 actual 3 5.05217801166507 enhancer molregno 1701715 CN(C)\C=N\c1nc2ccc3CCCCc3c2s1 5874 15 1177686 predicted 3 5.8561428742572 enhancer molregno 1177686 OP(=O)(Nc1ccccn1)OC[C@@H]2CC[C@@H](O2)N3C=CC(=O)NC3=O 581 2 1678829 actual 4.591 2.00043451177402 inhibitor molregno 1678829 CN(C)c1ccc(\C=N\NC(=O)c2ccn(C)n2)cc1 5575 13 1700720 actual 5.983 2.00043451177402 inhibitor molregno 1700720 Sc1nnc(C2CCCCC2)n1\N=C\c3ccccn3 6520 9 1086054 predicted 4.54047167881947 2.82024495414693 inhibitor molregno 1086054 CCCc1cc(O)nc2nnc(SCC(=O)Nc3nnc(CC)s3)n12 7231 3 581766 predicted 4.96498671884448 2.00043451177402 inhibitor molregno 581766 CC(C)(C)Nc1ccc(O)c2ccccc12 4049 2 1028424 actual 5.071 2.00043451177402 inhibitor molregno 1028424 CCCn1c(CCC(=O)O)ccc1c2cccs2 2720 21 66601 predicted 4.46708321015814 3.36797736705153 inhibitor molregno 66601 C\N=C(\S)/C1=CC(C)(C)Oc2ccc(cc12)S(=O)(=O)C 941 2 752084 actual 3 8.99995656838041 enhancer molregno 752084 CCOC(=O)c1c(C)n(CCO)c2ccc(O)cc12 5102 2 926317 actual 3 5.17609125905568 enhancer molregno 926317 Cc1ccc2N[S+]([O-])C3C4CCC(C4)C3c2c1 6053 3 560387 predicted 4.77549865336559 2.65239941356926 inhibitor molregno 560387 OC(=O)CCCc1ccc(N(CCCl)CCCl)c(c1)[N+](=O)[O-] 3850 8 1846282 predicted 3.35189117964656 5.06551609633421 enhancer molregno 1846282 I.I.Clc1ccc(CN2CCN(CC2)C3=NCCN3)cc1Cl 10092 6 210977 predicted 3.0468070614233 5.14983537823366 enhancer molregno 210977 CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl 1372 8 239125 predicted 4.33425 2.99354239568891 inhibitor molregno 239125 CCN=NNc1cc(ccc1Cl)c2c(N)nc(N)nc2CC 131 2 866113 actual 3 5.01737409606942 enhancer molregno 866113 FC(F)Sc1ccc(NC(=NC2CCCCC2)S)cc1 4669 21 1251535 predicted 4.98954143198202 3.84811824617606 inhibitor molregno 1251535 C[C@H](Cc1ccccc1)N(CCF)CC#C 7935 2 811861 actual 3 8.99995656838041 enhancer molregno 811861 CC1CN(C)C(C)c2c1oc3ccc(N)cc23.OC(=O)\C=C\C(=O)O 4757 9 433592 predicted 3.17302163073858 5.15063421127566 enhancer molregno 433592 CCCCCCCC(=O)c1oc2cccnc2n1 1951 3 907168 predicted 6.152 2.00043451177402 inhibitor molregno 907168 CN(C)c1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1 6661 6 1036113 predicted 4.85516780621062 3.12416805936483 inhibitor molregno 1036113 CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(C)n2 6499 10 1088941 actual 5.355 2.00043451177402 inhibitor molregno 1088941 CCN(CC)S(=O)(=O)c1cccc(c1)c2csc(C)n2 6499 3 724367 actual 3 5.05217801166507 enhancer molregno 724367 Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1 6533 6 724367 actual 3 5.05217801166507 enhancer molregno 724367 Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1 6533 6 870913 actual 5.506 2.00043451177402 inhibitor molregno 870913 CC(C)C(=O)NCCSc1c[nH]c2ccccc12 6569 5 1534387 predicted 4.30899840616148 2.02553276911473 inhibitor molregno 1534387 CC(C)c1cc(C(=O)NCCc2cccs2)c(N)s1 9167 2 765446 actual 5.583 2.00043451177402 inhibitor molregno 765446 NC1=CC(=O)NN1C2CCN(CC2)c3ccccc3 6742 3 1685350 predicted 5.55661094031552 3.16903550015978 inhibitor molregno 1685350 Cl.CC(Cc1ccccc1)[N+]2=NO\C(=N\C(=O)N(C)C)\[CH-]2 6568 4 918819 actual 5.302 2.00043451177402 inhibitor molregno 918819 CC(=O)N1CCC2(CC1)NN(C(=O)N2)c3ccccc3 5663 7 2087445 predicted 4.41504006660085 2.85196668025211 inhibitor molregno 2087445 NS(=O)(=O)c1ccc(Nc2nc(cs2)N3CCCCC3)cc1 11581 5 955687 actual 3 5.10473535052001 enhancer molregno 955687 COc1ccc(C)cc1S(=O)(=O)NNc2nc(C)cc(C)n2 6921 4 887435 actual 3 5.43195909596147 enhancer molregno 887435 Cl.CN(C)S(=O)(=O)c1cc(NC(=O)CN2C=CSC2=N)ccc1C 5051 4 884172 predicted 3 4.99121646829645 enhancer molregno 884172 COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2 6591 3 848622 actual 3 5.0871501757189 enhancer molregno 848622 [O-][N+](=O)c1ccc(C(=O)NCCCN2CCOCC2)c(c1)[N+](=O)[O-] 6034 2 1992442 predicted 3 5.13057564418641 enhancer molregno 1992442 NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1 422 3 1992443 predicted 3 5.13057564418641 enhancer molregno 1992443 NCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1 422 3 776480 actual 5.523 2.00043451177402 inhibitor molregno 776480 CCCn1c(S)nnc1C(C)NC(=O)c2ccccc2 5455 6 2068886 predicted 3.234491479043 5.20812296058982 enhancer molregno 2068886 CCC(C)N1C=C(c2ccn(C)n2)c3[nH]nc(N)c3C1=O 11429 5 2068887 predicted 3.234491479043 5.20812296058982 enhancer molregno 2068887 CC(C)CN1C=C(c2ccn(C)n2)c3[nH]nc(N)c3C1=O 11429 5 1703074 actual 6.806 2.00043451177402 inhibitor molregno 1703074 CN(C)c1nc(Oc2ccc(\C=N\O)cc2)nc(n1)N(C)C 6810 3 395873 predicted 4.439150582269 3.69743209977806 inhibitor molregno 395873 Cc1nc(NC2CCS(=O)(=O)CC2)nc(c1[N+](=O)[O-])n3ccnc3C 2999 2 1169649 predicted 3.00571968632008 5.60640395692622 enhancer molregno 1169649 CCOP(=O)(OCC)C(=C)C(N=C=S)c1ccccc1 7573 5 1631674 predicted 4.54122574601988 3.19448588723742 inhibitor molregno 1631674 CN1CCOP1(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(\C=C\Br)C(=O)NC3=O 612 2 11002 actual 8.337 2.00043451177402 inhibitor chemblDrug CHLORAMBUCIL OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 197 74 556412 predicted 3 5.10596524977101 enhancer molregno 556412 Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CS[C@H]4CCNC4)[C@@H](O)[C@H]3O 67 3 145247 predicted 5.01281437264017 2.80710714577342 inhibitor molregno 145247 CC(C)(C)C1CSC(SC1)c2ccc(F)cc2 118 17 1248366 predicted 3.20317589422298 5.05672388675007 enhancer molregno 1248366 CN[C@]12CCCCC1Cc3ccccc23 405 8 1008779 predicted 6.558 2.00043451177402 inhibitor molregno 1008779 Cl.Cc1nc2cc(N)ccc2n1C3CCCCC3 5546 13 748360 actual 3 4.98262590393058 enhancer molregno 748360 CC1CC(=O)c2cnc(NCC3CCCO3)nc2C1 6363 5 930145 predicted 4.55383333333333 2.99441753585293 inhibitor molregno 930145 O=C(NC(=S)NCCN1CCOCC1)c2ccccc2 7061 6 1159193 predicted 4.44814763838049 2.85648057439045 inhibitor molregno 1159193 [K+].OC(=O)CCNc1sc2CCCCc2c1CC(=O)NNC(=S)[S-] 7534 3 863651 actual 5.021 2.00043451177402 inhibitor molregno 863651 CCCc1cn(nc1N)S(=O)(=O)c2ccc(OC)cc2OC 6217 5 590486 predicted 4.35494919998839 3.08701326831781 inhibitor molregno 590486 CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1OC 4180 2 2081477 predicted 4.97987231304351 2.2984175135099 inhibitor molregno 2081477 CCc1ccc2nc(NC(=O)NC(C)(C)C)sc2c1 11509 2 1058285 predicted 3.01487118443222 5.1689018320666 enhancer molregno 1058285 C1CCN(C1)c2c3CCNCCc3nc4ccnn24 5067 4 1543742 actual 7.45 2.00043451177402 inhibitor molregno 1543742 CCN(CC)C(=N)\C(=N\Nc1ccc(C)cc1)\C#N 5957 15 824601 actual 5.387 2.00043451177402 inhibitor molregno 824601 CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n12 5776 6 765915 actual 3 5.05217801166507 enhancer molregno 765915 Cc1ccc(cc1)N2NC3(CCN(CC3)C(=O)N)NC2=O 5663 8 1834069 predicted 3.2404540017017 5.15728116352193 enhancer molregno 1834069 C[C@H](CO)Nc1cc(NS(=O)(=O)N)nc(SCc2ccccc2)n1 10010 2 92401 predicted 4.13574942015876 5.04092394138048 enhancer molregno 92401 CC(=O)OCC(CO)OC(COC(=O)C)n1cnc2c(N)ncnc12 1854 2 1685726 actual 5.86 2.00043451177402 inhibitor molregno 1685726 CCN(CC)c1ccc(\C=N\NC(=O)Nc2nonc2N)cc1 5897 22 1569953 predicted 4.38094540286641 3.1515841348037 inhibitor molregno 1569953 CNc1nc(NC2(CCCC(C)C2)C#N)nc(n1)n3cncn3 9260 2 967381 actual 5.481 2.00043451177402 inhibitor molregno 967381 CC(C)c1ccc2CC(C)(C)NC(=O)c2c1 5718 10 1024531 predicted 5.419 2.00043451177402 inhibitor molregno 1024531 Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O 6997 6 1024531 predicted 5.419 2.00043451177402 inhibitor molregno 1024531 Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O 6997 6 216306 predicted 4.61 2.81007242930829 inhibitor molregno 216306 CC(C)(C)C(=O)\C=C/N(O)Cc1ccccc1 1765 3 597747 predicted 3 5.20883132598105 enhancer drug [R]-Mesopram CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2 4236 2 804960 actual 5.117 2.00043451177402 inhibitor molregno 804960 Oc1ccc(Br)cc1CN2CCCCCCC2 6110 7 1101055 actual 3 8.99995656838041 enhancer molregno 1101055 OC(=O)C(=O)O.Clc1cccc(OCCOCCN2CCNCC2)c1Cl 7267 4 100069 predicted 3 5.1215621602462 enhancer molregno 100069 C[C@H](\N=C(/S)\Nc1ccc(Cl)cn1)C2CCCCC2 1468 2 265634 predicted 3.09376531584793 5.50506195389074 enhancer molregno 265634 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@@H]2OCC(F)(F)[C@@H](O)[C@H]2O)C(=O)O 247 3 1891 predicted 3.01421640179512 5.43740517118595 enhancer molregno 1891 CC(C)(C)NCC(O)COC(=O)c1ccccc1F 448 6 550535 predicted 3.06111396491799 5.53279788893071 enhancer molregno 550535 Cl.CC(C)NC(C)C(O)COc1ccccc1C#N 1476 4 1679572 predicted 4.57485568086283 2.86633653442814 inhibitor molregno 1679572 COc1ccc(\C(=N\N2CCCCC2)\C)c(O)c1 7269 3 298232 predicted 3.83808197878126 5.01426348960558 enhancer molregno 298232 OCC1Cc2ccc(cc2CN1)S(=O)(=O)N3CCSCC3 2330 2 1525041 predicted 3 5.15465538215041 enhancer molregno 1525041 CN1C(=O)N(C)c2cc(N3CCCCC3)c(N)cc12 5142 2 1824082 predicted 4.56894647734599 3.84719743386609 inhibitor molregno 1824082 C[C@H](Nc1c(cnn2cccc12)C(=O)N)C(C)(C)C 9858 5 1824080 predicted 4.56894647734599 3.80276135620506 inhibitor molregno 1824080 C[C@@H](Nc1c(cnn2cccc12)C(=O)N)C(C)(C)C 9858 7 1825790 predicted 3.09376531584793 5.0134461785936 enhancer molregno 1825790 NC(=O)CCC(NC(=N)c1csc(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)O 8253 2 568863 predicted 4.34322204485089 2.8872599024906 inhibitor molregno 568863 Cc1cccc(c1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO 3994 2 530091 predicted 4.87018219750357 3.74922822693948 inhibitor molregno 530091 CCCC(C)NC(=O)C(N)Cc1cccc(I)c1.OC(=O)C(F)(F)F 3975 3 1493242 predicted 3.14043354950543 5.25476905288677 enhancer molregno 1493242 CC[C@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C 9027 2 1493241 predicted 3.14043354950543 5.23113396498402 enhancer molregno 1493241 CC[C@@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C 9027 2 97566 predicted 4.42391702083384 3.07085420871662 inhibitor molregno 97566 CCC(C)c1cc(C)c(cc1S(=O)(=O)C)C(=O)N=C(N)N 1161 4 1625484 predicted 4.37611071232006 3.55629340141541 inhibitor molregno 1625484 Cl.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C(=N)NCc2ccccc2 9518 2 100510 predicted 3.03017713222292 5.49824536200647 enhancer molregno 100510 C[C@H](\N=C(/S)\Nc1ccccn1)C2CCCCC2 1468 2 101160 predicted 3.03017713222292 5.49824536200647 enhancer molregno 101160 C[C@@H](\N=C(/S)\Nc1ccccn1)C2CCCCC2 1468 2 1032843 actual 5.837 2.00043451177402 inhibitor molregno 1032843 CN(C)c1ccc(cc1)C(=S)N2CCN(C)CC2 3475 12 772607 actual 3 8.99995656838041 enhancer molregno 772607 Cl.COc1cc(OC)c(OC)cc1CNCCSc2nnnn2C 6132 2 772607 actual 3 8.99995656838041 enhancer molregno 772607 Cl.COc1cc(OC)c(OC)cc1CNCCSc2nnnn2C 6132 2 1533648 predicted 3.0853646631799 5.15522430406777 enhancer molregno 1533648 CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)CNC(=O)CN)O2)C(=O)NC1=O 612 2 1633442 predicted 5.01225510528264 3.2004512281705 inhibitor molregno 1633442 CNc1nc(SCC=C)nc2c1ncn2[C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3 2162 2 485656 predicted 3 4.99082398072923 enhancer molregno 485656 CCOc1c(NC(=N)N)c(NC(=O)C)c(NC(=N)N)cc1C(=O)OC 1639 2 339074 predicted 4.37127685820742 2.93133460964734 inhibitor molregno 339074 CN(C)CCCOc1c(Br)cc(CN(C)C)cc1Br 2609 2 1617596 predicted 3.05626839406941 5.08643475168875 enhancer molregno 1617596 COc1ccc(Br)c(CCNCCCN(C)C)c1Br 9470 2 1617595 predicted 3.05626839406941 5.08643475168875 enhancer molregno 1617595 COc1cc(CCNCCCN(C)C)c(Br)cc1Br 9470 2 7736 predicted 3.00323085540999 5.50883904443615 enhancer drug METOCLOPRAMIDE CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 120 38 597164 predicted 3.02814550488323 5.27437727503184 enhancer molregno 597164 CO[C@@H]1O[C@H](Cn2cc(CCCCl)nn2)[C@H]3OC(C)(C)O[C@@H]13 4241 2 1105146 predicted 4.33425 3.83095094843901 inhibitor molregno 1105146 Cl.CCOCCCNCc1cc(Cl)ccc1OCC 7203 2 2087374 predicted 4.5428646631799 3.09856643802283 inhibitor molregno 2087374 CCC(C)NC(=O)NCCCc1ccccc1 11592 3 2087373 predicted 4.5428646631799 3.09856643802283 inhibitor molregno 2087373 CC[C@H](C)NC(=O)NCCCc1ccccc1 11592 3 755972 actual 3 5.38886035082012 enhancer molregno 755972 CCOCCCN=C(S)NCCc1ccccc1 5989 12 431813 predicted 3 4.98418517057392 enhancer molregno 431813 C[C@@H]1N[C@@H](C[C@@H]1C(=O)N(C)C)C(=O)N(CC#N)C2CC2 3254 3 53607 predicted 3 4.99376993744268 enhancer molregno 53607 CCOC(=O)CCCCCn1cnc2C(O)CN=CNc12 1877 3 1313514 predicted 3.22858376089426 5.30799224171797 enhancer molregno 1313514 CCOCCOc1ccc(OCCOCC)cc1 8407 3 1735099 predicted 3.23252743797971 5.33116353684019 enhancer molregno 1735099 CN[C@H]1CN(C[C@@H]1O)c2cc(nc(N)n2)C3CCCC3 9639 2 885224 actual 5.396 2.00043451177402 inhibitor molregno 885224 CCCCn1c(NC(C)CC)nc2N(C)C(=O)NC(=O)c12 7030 4 1633443 predicted 5.02460602492206 2.70175957683445 inhibitor molregno 1633443 CCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1 2162 2 89140 predicted 3.39369595355928 5.23130247791996 enhancer molregno 89140 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCCN=[N+]=[N-])[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F 247 3 1557585 predicted 4.2965 3.60836848941295 inhibitor molregno 1557585 CC(C)CNc1cc(NCCNc2ccnc(N)n2)nc(N)n1 9197 2 27938 predicted 3.03019734044484 5.04704571025123 enhancer molregno 27938 C[C@@H]1OC(=O)C[C@H]1C\C=C\[C@H]2CCCCN2C 491 3 2041573 predicted 4.52582876510139 2.5558466688095 inhibitor molregno 2041573 CCCC(CCC)NC(=O)c1oc(C)c(C)c1 11299 3 1960818 predicted 4.33425 2.93477818845403 inhibitor molregno 1960818 CCOC(=O)c1cn(CCCCCCCCCI)nn1 10811 2 736821 predicted 4.2866600181646 3.66466568383705 inhibitor molregno 736821 CC(C)Oc1ccc(cn1)S(=O)(=O)N(C(C)C)C(C)C 6507 4 393425 predicted 3.12232072682057 5.52540162803965 enhancer molregno 393425 OCCNCCP(=O)(O)OC[C@H]1O[C@@H](CN2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O 2979 2 1267542 predicted 3.42355972297639 5.30095225999174 enhancer molregno 1267542 [I-].[I-].C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1 7962 2 1168560 predicted 3 5.27535648267098 enhancer molregno 1168560 CCOC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO.OC(=O)C(F)(F)F 247 3 213336 predicted 3.12519581052411 5.49094161490263 enhancer molregno 213336 CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 135290 predicted 3.21997796100626 4.98724523179252 enhancer molregno 135290 CC(C)C(=O)N\N=C\1/CC2(CCN(C)CC2)OC1C 1809 2 89470 predicted 3.19684797677964 5.08281613584373 enhancer molregno 89470 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCCN)[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F 247 3 545771 predicted 3 5.04455192846383 enhancer molregno 545771 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N 138 3 545771 predicted 3 5.04455192846383 enhancer molregno 545771 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N 138 3 545771 predicted 3 5.04455192846383 enhancer molregno 545771 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N 138 3 545766 predicted 3 5.36088262445216 enhancer molregno 545766 Cl.Cl.C\N=C(\N)/NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(=O)N)NC1=O 138 4 545748 predicted 3 5.27862312265841 enhancer molregno 545748 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCCN=C(N)N 138 3 1352939 predicted 3 5.10501650191685 enhancer molregno 1352939 CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 349 3 1352717 predicted 3 5.10501650191685 enhancer molregno 1352717 CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 349 3 1487731 predicted 3.06996017414851 5.20536959809409 enhancer molregno 1487731 CCOC(=O)CSCC(CSCC(=O)OCC)CN(C)C.OC(=O)C(=O)O 8959 3 1100588 predicted 4.48809169517512 2.97502015769287 inhibitor molregno 1100588 CN(CC=CCN(C)P(=S)(N1CC1)N2CC2)P(=S)(N3CC3)N4CC4 7273 3 163256 predicted 3.17160802309848 5.16303156413301 enhancer molregno 163256 CC(C)(C)OC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-] 812 2 1234797 predicted 4.45043564964012 3.08283331213162 inhibitor molregno 1234797 CCCCCCCCCCCCCC(=O)NO 886 11 1495436 predicted 4.33425 2.9173541168807 inhibitor molregno 1495436 CCOP(=S)(OCC)OCCC(C)CCC=C(C)C 9026 2 359436 predicted 3.19684797677964 5.31243265068871 enhancer molregno 359436 NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[C@@H]2N=C(N)N)N=C(N)N)[C@H](N)[C@@H](O)[C@@H]1O 2316 2 359437 predicted 3.19684797677964 5.31243265068871 enhancer molregno 359437 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@H](O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O 2316 2 359469 predicted 3.36470938761625 5.53160896450823 enhancer molregno 359469 NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O 2316 2 359706 predicted 3.19684797677964 5.31243265068871 enhancer molregno 359706 N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@H]1O 2316 2 359705 predicted 3.19684797677964 5.31243265068871 enhancer molregno 359705 N[C@@H]1C[C@H](N=C(N)N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O 2316 2 359468 predicted 3.19684797677964 5.31243265068871 enhancer molregno 359468 N[C@H]1C[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N 2316 2 252525 predicted 4.33425 3.70519897733682 inhibitor drug SULFAMIC ACID TETRADECYL ESTER CCCCCCCCCCCCCCOS(=O)(=O)N 1792 4 1050089 predicted 4.36508404166768 3.54067776106221 inhibitor molregno 1050089 CCCCCCCCCCCCC[S+](=N)(C)[O-] 1482 3 712521 predicted 4.4951472660584 2.73181320856747 inhibitor molregno 712521 [O-][N+](=O)c1cc2C(=O)NC(=O)c2cc1Sc3c(Cl)cccc3Cl 4597 2 1242130 predicted 4.5597195184984 3.28709687866044 inhibitor molregno 1242130 ON=C1C=C(Cl)C(=C(C#N)c2ccc(Cl)cc2)C=C1Br 7234 10 2086833 predicted 4.3605 3.22788716948208 inhibitor molregno 2086833 FC(F)(F)c1nnc2ccc(cn12)c3ccc(cc3)C#N 11577 2 622554 predicted 4.35165537220799 2.87947059063199 inhibitor molregno 622554 Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3ccc([n+]([O-])c3)C(F)(F)F 4311 2 622409 predicted 4.35546849642138 2.83980999988159 inhibitor molregno 622409 Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3c[n+]([O-])ccc3C(F)(F)F 4311 2 452181 predicted 4.6785 3.5426149379481 inhibitor molregno 452181 [O-][N+](=O)c1oc(\C=C(/C#N)\c2oc3ccccc3n2)cc1 3365 11 342101 predicted 3.10920642709305 5.3154919665579 enhancer molregno 342101 Cc1c(O)ccc2c1OC(=O)c3c(Br)cc(Br)cc23 1808 3 1791375 predicted 5.20583201953293 2.98416498921241 inhibitor molregno 1791375 Oc1c(Br)cc(Br)c(Br)c1\C=N\c2ccc3NC(=O)Nc3c2 9965 2 817015 actual 6.105 2.00043451177402 inhibitor molregno 817015 OC(=O)c1cc(nc2ccc(Br)cc12)c3occc3 4644 46 1115793 predicted 4.52815013120068 3.02443878281271 inhibitor molregno 1115793 ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1Cl 7234 12 2092214 predicted 4.42216808333535 3.09838321457092 inhibitor molregno 2092214 Fc1cc(F)cc(c1)c2cncnc2c3occc3 11636 5 2092213 predicted 4.57495299563032 3.07513885276318 inhibitor molregno 2092213 Fc1ccc(c(F)c1)c2cncnc2c3occc3 11636 5 2092361 predicted 4.3605 3.27146365787449 inhibitor molregno 2092361 Fc1ccc(c(F)c1)c2oc(cc2)C(=O)n3cccn3 11667 3 2092362 predicted 4.3605 3.30380209624344 inhibitor molregno 2092362 Fc1cccc(F)c1c2oc(cc2)C(=O)n3cccn3 11667 2 2092203 predicted 4.70816808333535 2.86671374119487 inhibitor molregno 2092203 Fc1cc(F)cc(c1)c2cncnc2c3cccs3 11637 5 2092202 predicted 4.70816808333535 2.86671374119487 inhibitor molregno 2092202 Fc1ccc(c(F)c1)c2cncnc2c3cccs3 11636 5 709383 predicted 3.0771945446774 5.82753789212658 enhancer molregno 709383 FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c3ccc(I)cc23 4585 9 2090292 predicted 4.50601998115962 2.92825904176215 inhibitor molregno 2090292 FC(F)(F)C1=NN(C2=CC(=O)C=CC2=N1)c3ccccc3 11607 29 391369 predicted 4.35108732173718 3.53344664498328 inhibitor molregno 391369 Oc1cc(cc2Nc3ccccc3C(=O)c12)C(F)(F)F 2962 2 1162844 predicted 3 5.65340523839745 enhancer molregno 1162844 [O-][n+]1ccc2ccnc3c4ccccc4c1c23 7536 3 1162841 predicted 3 4.99660907360852 enhancer molregno 1162841 Oc1ccc2c(c1)c3nccc4ccnc2c34 7537 3 355122 predicted 5.13986935943075 3.61759566869865 inhibitor molregno 355122 Oc1ccc2[nH]c3ccc4C(=O)NC(=O)c4c3c2c1 2728 3 466370 predicted 4.50007485651448 3.45605836705556 inhibitor molregno 466370 Oc1cc2C(=O)NC(=O)c2c3[nH]c4ccccc4c13 2728 4 1264458 predicted 4.38906089125364 3.59087527224842 inhibitor molregno 1264458 [O-][N+](=O)c1ccccc1c2oc(\C=C\3/SC(=S)NC3=O)cc2 7044 2 766840 predicted 4.40193540705996 3.17001589447571 inhibitor molregno 766840 [O-][N+](=O)c1ccc(cc1)c2oc(\C=C/3\SC(=O)NC3=S)cc2 4045 2 583140 predicted 4.36735660819665 2.70097074955413 inhibitor molregno 583140 [O-][N+](=O)c1ccc(cc1)c2oc(\C=C\3/SC(=O)NC3=S)cc2 4045 2 1210563 predicted 3.33568525023771 5.18469104088569 enhancer molregno 1210563 OC(=O)c1cc(ccc1c2ccc(cc2C(=O)O)[N+](=O)[O-])[N+](=O)[O-] 1786 3 499677 predicted 4.37675 2.43838173435374 inhibitor molregno 499677 Cl.O=C1Nc2ccncc2c3c1sc4ccccc34 3585 4 499677 predicted 4.37675 2.43838173435374 inhibitor molregno 499677 Cl.O=C1Nc2ccncc2c3c1sc4ccccc34 3585 4 1612065 predicted 4.29988244299364 3.86318949951089 inhibitor molregno 1612065 N#Cc1cccc(c1)c2onc(n2)c3cccnc3 9448 4 1055112 predicted 5.02118557148409 3.96274317996892 inhibitor molregno 1055112 [O-][N+](=O)c1ccc(cc1)n2c(C#N)c3ccccc3[n+]2[O-] 7085 2 379727 predicted 4.4737620986498 3.5344487492432 inhibitor molregno 379727 [O-][n+]1onc2cc(\C=C/c3ccc4nonc4c3)ccc12 2887 2 1026845 actual 3 8.99995656838041 enhancer molregno 1026845 [O-][N+](=O)c1ccc(N2C=Nc3ccccc3C2=O)c(c1)[N+](=O)[O-] 4638 9 797768 actual 3 5.34748739690298 enhancer molregno 797768 OC(=O)c1cccc2c3ccccc3C(=O)c12 5022 5 1680600 predicted 3.02971307307878 5.65127498691322 enhancer molregno 1680600 Oc1c(Br)cc(Br)cc1\C=N\c2ccc3[nH]ncc3c2 4730 13 2079308 predicted 4.43141727944421 2.4694796566956 inhibitor molregno 2079308 Brc1ccc(cc1)c2nnc(Nc3cccc(Br)c3)s2 2854 2 1353815 predicted 4.65224577515321 3.39323782777606 inhibitor molregno 1353815 Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 4407 7 1028322 actual 5.44 2.00043451177402 inhibitor molregno 1028322 [O-][N+](=O)c1cccc(c1)c2nnc(S)n2c3ccc(Br)cc3 5395 13 622344 predicted 4.45433512056191 2.37291326394387 inhibitor molregno 622344 Cc1ccc(c(Br)[n+]1[O-])c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-] 4311 2 1835950 predicted 4.3245 2.76418043944588 inhibitor molregno 1835950 Oc1cc(c(Br)c(O)c1O)c2oc3ccccc3c2 2387 2 1835952 predicted 4.48930552265064 2.68782066080362 inhibitor molregno 1835952 Oc1ccc(cc1O)c2oc3c(O)ccc(Br)c3c2 2387 2 1835948 predicted 4.3245 2.76418043944588 inhibitor molregno 1835948 Oc1cc(Br)c(cc1O)c2oc3c(O)cccc3c2 2387 2 1072049 predicted 4.29650045052448 2.83762855660855 inhibitor molregno 1072049 OC(=O)c1cc(Br)cc(C(=O)\C=C\c2ccsc2)c1O 7167 2 213387 predicted 4.36802624319036 2.97530392478379 inhibitor molregno 213387 Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c(Cl)cc(cn23)C(F)(F)F 1619 2 213425 predicted 4.36802624319036 2.95666734158033 inhibitor molregno 213425 Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c(cc(Cl)cn23)C(F)(F)F 1619 3 342816 predicted 3.05924153140676 5.02519720981792 enhancer molregno 342816 COC1CC(F)(F)c2nn(cc12)c3c(Cl)cc(cc3Cl)C(F)(F)F 2636 18 1783926 predicted 3.04752371108451 6.29287510731849 enhancer molregno 1783926 Clc1ccc(cc1Cl)\N=C\c2ccc3[nH]ncc3c2 9921 3 1075996 predicted 3 6.64770829778728 enhancer molregno 1075996 Cc1nc(cc(c2ccc(Cl)cc2Cl)c1C#N)C(=O)N 7190 2 1745833 predicted 3 5.02314670430705 enhancer molregno 1745833 CC(=O)N1N=C(OC1c2oc(cc2)[N+](=O)[O-])c3ccc(Cl)c(Cl)c3 6410 2 1095995 actual 3 8.99995656838041 enhancer molregno 1095995 [O-][N+](=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)c(Cl)c1 6030 2 863415 actual 5.324 2.00043451177402 inhibitor molregno 863415 Sc1nnc(c2ccc(Cl)cc2)n1c3ccc(Cl)cc3 5395 6 2079313 predicted 5.6685 3.03746807783867 inhibitor molregno 2079313 Clc1ccc(Nc2nnc(s2)c3ccccc3)cc1Cl 2854 2 1746473 predicted 3.01357848527192 5.07884140665973 enhancer molregno 1746473 NC(=O)c1sc(nc1c2ccc(Cl)cc2Cl)c3ccnc(N)n3 9740 107 499575 predicted 3.01073462182047 5.03371776381987 enhancer molregno 499575 Clc1cccc(c1)C2ON=C(O2)c3ccccc3Cl 3586 2 499511 predicted 3.01073462182047 5.07787432516374 enhancer molregno 499511 Clc1ccc(cc1)C2ON=C(O2)c3ccccc3Cl 3586 2 499631 predicted 3.01073462182047 5.03371776381987 enhancer molregno 499631 Clc1cccc(c1)C2ON=C(O2)c3cccc(Cl)c3 3586 2 499693 predicted 3.01073462182047 5.03371776381987 enhancer molregno 499693 Clc1ccc(cc1)C2ON=C(O2)c3ccc(Cl)cc3 3586 2 499577 predicted 3.01073462182047 5.03371776381987 enhancer molregno 499577 Clc1ccc(cc1)C2ON=C(O2)c3cccc(Cl)c3 3586 2 769299 predicted 5.272 2.04387975936277 inhibitor molregno 769299 OC(=O)c1c2CSCn2c(c3ccc(Cl)c(Cl)c3)c1C(=O)O 5806 11 593461 predicted 3.01157089318982 5.33378351182471 enhancer molregno 593461 Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl 4171 5 644975 predicted 4.84447397024002 2.86686370828268 inhibitor molregno 644975 Clc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 4407 7 343202 predicted 4.67069214551855 2.54407371471999 inhibitor molregno 343202 Oc1ccc(N2C=Nc3cc(O)cc(O)c3C2=O)c(Cl)c1 2641 3 622411 predicted 4.45433512056191 2.25141708518113 inhibitor molregno 622411 Cc1ccc(c(Cl)[n+]1[O-])c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-] 4311 2 28403 predicted 4.2921899240309 3.80126263636573 inhibitor molregno 28403 Cn1c2C(=O)C=C(Oc2c3cc(Cl)ccc13)C(=O)Nc4nn[nH]n4 218 2 2080789 predicted 4.46900033481416 2.36780262767917 inhibitor molregno 2080789 Oc1ccc(cc1)c2oc3ccc(Cl)cc3c2 2387 2 2080790 predicted 4.46900033481416 2.36780262767917 inhibitor molregno 2080790 Oc1ccc(cc1)c2oc3c(Cl)cccc3c2 2387 2 1267461 predicted 3.25349995867683 5.3545987630727 enhancer molregno 1267461 COC12Oc3ccc(Cl)cc3C(=O)C1=CC(=O)C=C2 7967 2 2082305 predicted 4.4575 2.39296009370187 inhibitor molregno 2082305 FC(F)(F)c1cc(c2ccccc2)c3cn[nH]c3c1 11565 2 805020 predicted 5.468 2.00043451177402 inhibitor molregno 805020 Oc1ccc(cc1)c2cn3cc(ccc3n2)C(F)(F)F 5305 23 576511 predicted 3.03367464347437 4.98512066352397 enhancer molregno 576511 FC(F)(F)c1ccccc1Nc2noc3ccccc23 4088 2 2082309 predicted 4.4575 3.35236077799904 inhibitor molregno 2082309 FC(F)(F)Oc1cc(c2ccccc2)c3cn[nH]c3c1 11566 2 440459 predicted 5.10512738594939 2.09849398828747 inhibitor molregno 440459 OC(=O)c1ccc(cc1Nc2cccc(c2)C(F)(F)F)[N+](=O)[O-] 608 2 2045464 predicted 4.776 3.01177607115469 inhibitor molregno 2045464 CSc1nn2cc(nc2s1)c3oc4nc(C)cc(c4c3)C(F)(F)F 11341 2 734419 actual 5.371 2.00043451177402 inhibitor molregno 734419 COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1 450 6 2092211 predicted 4.57495299563032 3.21133293122268 inhibitor molregno 2092211 Fc1cccc(c1)c2cncnc2c3occc3 11636 5 2092212 predicted 4.57495299563032 3.21133293122268 inhibitor molregno 2092212 Fc1ccc(cc1)c2cncnc2c3occc3 11636 5 2092210 predicted 4.42216808333535 3.21133293122268 inhibitor molregno 2092210 Fc1ccccc1c2cncnc2c3occc3 11636 5 2092359 predicted 5.13775 3.818902970708 inhibitor molregno 2092359 Fc1cccc(c1)c2oc(cc2)C(=O)n3cccn3 11667 2 2092360 predicted 5.13775 3.818902970708 inhibitor molregno 2092360 Fc1ccc(cc1)c2oc(cc2)C(=O)n3cccn3 11667 3 499015 predicted 3.1206547367176 4.99123499994315 enhancer molregno 499015 [O-][n+]1onc2cc(\C=N\NC(=O)c3ccc(F)cc3)ccc12 3551 3 595885 predicted 3.15278491229497 5.01958136603596 enhancer molregno 595885 [O-][S+]1C=C(Oc2ccc(F)cc2)c3ccccc13 4167 2 342871 predicted 4.7903664707859 3.77004358994498 inhibitor molregno 342871 Oc1ccc(cc1)N2C=Nc3cc(O)c(I)c(O)c3C2=O 2641 3 2082306 predicted 4.4575 2.99171315228759 inhibitor molregno 2082306 N#Cc1cc(c2ccccc2)c3cn[nH]c3c1 11564 2 560302 predicted 4.436 2.32777686382339 inhibitor molregno 560302 [O-][N+](=O)c1ccccc1C(=O)n2ccc3ncccc23 3845 2 1473017 predicted 3 5.1879837526889 enhancer molregno 1473017 Cc1ccc2C(=O)N(C(=O)c2c1)c3ccc(cn3)[N+](=O)[O-] 6902 2 775009 predicted 3.20312359797174 5.09129295747772 enhancer molregno 775009 Cc1ccnc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-] 6902 2 967326 actual 3 5.10473535052001 enhancer molregno 967326 NC(=O)\C(=C/c1oc(cc1)c2ccccc2[N+](=O)[O-])\C#N 6464 9 2092366 predicted 4.3605 3.16159669306612 inhibitor molregno 2092366 [O-][N+](=O)c1cccc(c1)c2oc(cc2)C(=O)n3cccn3 11667 3 515364 predicted 3.10698287319075 5.1143337778009 enhancer molregno 515364 COc1ccc(Sc2c(cc(cc2[N+](=O)[O-])C#N)[N+](=O)[O-])cc1 3528 2 987705 actual 5.612 2.00043451177402 inhibitor molregno 987705 Nc1nc2ccc(cc2s1)c3oc4ccccc4n3 1407 25 160715 predicted 4.40376160735271 3.03678759459217 inhibitor molregno 160715 Oc1nc2ccccc2c3nc(nn13)c4ccncc4 753 19 161376 predicted 4.40376160735271 3.50663968450951 inhibitor molregno 161376 Oc1nc2ccccc2c3nc(nn13)c4cccnc4 753 19 907788 actual 5.793 2.00043451177402 inhibitor molregno 907788 [O-][N+](=O)c1cccc(c1)C(=O)Nc2oc(nn2)c3cccnc3 5186 8 999359 predicted 4.86693937264017 2.78388375527382 inhibitor molregno 999359 Sc1nc2ccccc2c3nc(nn13)c4cccnc4 753 7 1302430 predicted 4.47525 2.76669798187934 inhibitor molregno 1302430 [O-][N+](=O)c1oc(\C=C\C=N\Nc2c(cc3NC(=O)Nc3c2[N+](=O)[O-])[N+](=O)[O-])cc1 3753 2 2081134 predicted 6.569 2.94842108875326 inhibitor molregno 2081134 N#C\C(=C/c1ccsc1)\c2ccc3OCOc3c2 11515 27 130558 predicted 4.33655922463544 3.24153293252523 inhibitor molregno 130558 Oc1cccc(\C=C\2/C(=O)ON=C2c3cccs3)c1 1710 2 200714 predicted 3.18981850622388 5.38524319499792 enhancer molregno 200714 [O-][n+]1ccc(cc1)C2=CC(=O)c3ccccc3S2(=O)=O 399 2 515121 predicted 3.07898516569458 5.04773457980496 enhancer molregno 515121 O=C1NC(=S)S/C/1=C\c2cccc3ccccc23 3530 3 256601 predicted 4.33461334451422 2.68408349597691 inhibitor molregno 256601 Cc1nc2c(OCc3c(Cl)ccc(c3Cl)[N+](=O)[O-])cccn2c1Br 339 2 256564 predicted 3.09395071684844 5.21579813024287 enhancer molregno 256564 Cc1nc2c(OCc3c(Cl)ccc(Cl)c3Cl)cccn2c1Br 339 2 305868 predicted 3.24456972534578 5.99222911556335 enhancer molregno 305868 COc1cc(O)c(Br)c2cc(oc12)c3ccc(O)c(F)c3 2387 3 429555 predicted 3.08998138691735 4.98881556298876 enhancer molregno 429555 Brc1ccc2[nH]c3c(CC(=O)Nc4ccncc34)c2c1 103 5 220185 predicted 3.05290739610867 5.06818283371053 enhancer molregno 220185 Brc1ccc2[nH]c3c(CC(=O)Nc4ncccc34)c2c1 103 8 1014077 actual 6.413 2.00043451177402 inhibitor molregno 1014077 Sc1oc(nn1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 6886 5 943863 actual 3 5.47712125471966 enhancer molregno 943863 OC1(CC(=O)c2ccncc2)C(=O)Nc3cc(Cl)cc(Cl)c13 6273 9 19798 predicted 4.52925 2.63604063542244 inhibitor molregno 19798 FC(F)(F)C1(OCc2cccnc2)OC(=O)Nc3ccc(Cl)cc13 1112 2 682765 predicted 4.51129284034556 2.9084706592555 inhibitor molregno 682765 Nc1nc(N)c2c(F)c(C#N)c(Nc3ccccc3)c(Cl)c2n1 4463 6 736015 actual 6.388 2.00043451177402 inhibitor molregno 736015 Cc1cc(Oc2ncccc2[N+](=O)[O-])c3cc(Cl)ccc3n1 6329 3 762417 actual 5.132 2.00043451177402 inhibitor molregno 762417 Clc1c(CSc2oc3ccccc3n2)nc4ccccn14 5303 29 1069112 predicted 3.04718670270108 6.67285356520002 enhancer molregno 1069112 Clc1nnc(Nc2cc[nH]n2)c3cc4ccccc4cc13 7162 2 1336879 predicted 4.63749502176857 3.13937918663152 inhibitor molregno 1336879 NC1=C(C(=O)c2ccc(Cl)cc2O1)c3ccccc3 8489 3 1336878 predicted 4.50299502176857 3.13937918663152 inhibitor molregno 1336878 NC1=C(C(=O)c2cc(Cl)ccc2O1)c3ccccc3 8489 3 1336880 predicted 4.50299502176857 3.13937918663152 inhibitor molregno 1336880 NC1=C(C(=O)c2ccccc2O1)c3ccc(Cl)cc3 8489 3 598785 predicted 4.73450539990705 2.47309159879233 inhibitor molregno 598785 OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3occc3 4211 2 188120 predicted 4.532 2.59351000345794 inhibitor molregno 188120 OC(=O)Cc1nc(oc1c2ccsc2)c3cccc(Cl)c3 1795 2 188564 predicted 4.64120369805434 2.59351000345794 inhibitor molregno 188564 OC(=O)Cc1nc(oc1c2ccsc2)c3ccc(Cl)cc3 1795 2 297405 predicted 4.48483642257529 3.64753514527013 inhibitor molregno 297405 OC(=O)c1ccccc1\C=N\Oc2ccccc2C(F)(F)F 2326 2 232415 predicted 3.02594756908352 5.17007344905548 enhancer molregno 232415 CN1N=C(S/C/1=N/S(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S(=O)(=O)N 945 4 1961244 predicted 4.81629699476985 2.57450780290351 inhibitor molregno 1961244 Fc1cccc(NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23)c1 10817 4 1961245 predicted 4.81629699476985 2.57450780290351 inhibitor molregno 1961245 Fc1ccc(NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23)cc1 10817 4 1961233 predicted 4.81629699476985 2.57450780290351 inhibitor molregno 1961233 Fc1ccccc1NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23 10817 4 429504 predicted 3.26621250376109 5.39515478029671 enhancer molregno 429504 Fc1ccc2[nH]c3c(CC(=O)Nc4ccncc34)c2c1 103 5 772737 actual 5.698 2.00043451177402 inhibitor molregno 772737 Fc1cccc(NC(=O)C#Cc2ccccc2)c1 1541 16 824686 predicted 4.45519065176656 2.57920954797648 inhibitor molregno 824686 Fc1ccc(NC(=O)C#Cc2ccccc2)cc1 1490 11 1208929 predicted 3.05859741870335 5.31798691138662 enhancer molregno 1208929 CC(=O)Nc1ccc2C(=O)c3cc(F)ccc3c2c1 7832 3 1315580 predicted 3 5.28036322483318 enhancer molregno 1315580 CC(=O)Nc1ccc2c(c1)C(=O)c3cccc(F)c23 7832 4 273848 predicted 3.22061498832497 6.33360728758788 enhancer molregno 273848 Ic1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3 203 6 273814 predicted 3.24585209803111 6.07630502204068 enhancer molregno 273814 Ic1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3 203 4 1832058 predicted 3 5.23167535094187 enhancer molregno 1832058 CN1C(=O)C=C2C3=C1C=CC(=O)N3c4ccccc24 4379 2 1961085 predicted 5.90109101796465 3.55773763101248 inhibitor molregno 1961085 [O-][N+](=O)c1ccc(\C=C\c2ccccc2[N+]#[C-])cc1 10814 2 2090150 predicted 4.38294976231624 3.49733327903577 inhibitor molregno 2090150 Cc1oc(\C=C\2/Sc3nc4ccccc4n3C2=O)cc1 4642 2 1463877 predicted 3.83000580367635 5.11971688198733 enhancer drug PICRASIDINE Q COC1=C(O)c2nccc3c4ccccc4n(C1=O)c23 3590 4 2001056 predicted 4.48221968632008 3.13371158638231 inhibitor molregno 2001056 OC(=O)c1cccc(c1)c2nc3ccc(O)c(C=O)c3[nH]2 11130 2 2001050 predicted 4.4765 3.13371158638231 inhibitor molregno 2001050 OC(=O)c1ccc(cc1)c2nc3ccc(O)c(C=O)c3[nH]2 11130 2 1295354 predicted 4.34809635552584 3.24616554108215 inhibitor molregno 1295354 Oc1ccc(cc1\N=C\c2sc3ccccc3c2O)[N+](=O)[O-] 4781 32 1613609 predicted 4.54839352677119 2.88057563198855 inhibitor molregno 1613609 Nc1ccc2NC(=O)c3sc4ccccc4c3c2c1 3564 4 2093284 predicted 4.59980033481416 2.60636620309051 inhibitor molregno 2093284 N#CSc1c([nH]c2ccccc12)c3ccccc3 5895 3 2093279 predicted 4.59980033481416 3.12109765364193 inhibitor molregno 2093279 N#CSc1cn(c2ccccc2)c3ccccc13 11663 3 344814 predicted 4.42353554688292 2.26850947587129 inhibitor molregno 344814 Oc1nc2cnccc2c(O)c1c3nc4ccccc4[nH]3 1902 6 1018047 actual 3 8.99995656838041 enhancer molregno 1018047 [O-][N+](=O)c1cc(ccc1n2cnnc2)C(=O)c3ccccc3 6069 3 846955 predicted 4.33167426212178 2.8397382106601 inhibitor molregno 846955 Oc1[nH]c2ccccc2c1N=Nc3nc4ccccc4s3 5814 16 648936 predicted 4.50947097934733 3.35404562302277 inhibitor molregno 648936 Oc1cccc(\C=C\2/C(=O)Oc3ccc(O)cc23)c1 4432 2 647718 predicted 4.33009597934733 3.50528888110621 inhibitor molregno 647718 Oc1ccc2OC(=O)\C(=C/c3ccccc3O)\c2c1 4432 2 2090496 predicted 4.3605 2.36177121778087 inhibitor molregno 2090496 CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3cccs3 11626 4 2090498 predicted 4.50795638372774 2.36177121778087 inhibitor molregno 2090498 CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3ccsc3 11626 4 390239 predicted 4.36809097525699 2.37999998699874 inhibitor drug RESOKAEMPFEROL OC1=C(Oc2cc(O)ccc2C1=O)c3ccc(O)cc3 1072 24 373674 predicted 4.29998898062226 2.20418981942795 inhibitor molregno 373674 Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2 1072 4 1924527 predicted 3.96560615680564 5.17049697758068 enhancer molregno 1924527 Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(OS(=O)(=O)O)cc3 10732 2 1826091 predicted 3.09943076910265 5.04360639129668 enhancer molregno 1826091 Fc1ccc(cc1Br)C2C3=C(COC3=O)NC4=C2S(=O)(=O)CC4 1439 5 902514 actual 3 5.21260809288144 enhancer molregno 902514 Cc1ccc2cccc(NC(=O)c3oc(Br)cc3)c2n1 5105 8 456750 predicted 4.80325 3.15366685453681 inhibitor molregno 456750 Brc1cccc(Nc2ncnc3cc4NCc4cc23)c1 3539 2 891306 predicted 4.3676921366413 3.13788928992438 inhibitor molregno 891306 Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1 4926 29 927542 predicted 4.36812438660951 2.97452537014259 inhibitor molregno 927542 Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c1 4926 20 228287 predicted 4.92309101796465 2.4990479217393 inhibitor molregno 228287 [O-][S+](C=C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 234 2 79584 predicted 4.42975385023821 2.43063748359231 inhibitor molregno 79584 Cc1ccc(Cl)c(Nc2ccccc2c3oc(S)nn3)c1Cl 1098 4 133382 predicted 5.12075955114996 2.98477721869087 inhibitor molregno 133382 NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3cc(Cl)ccc3N 694 3 1789115 predicted 4.4208806623577 3.4774524908198 inhibitor molregno 1789115 NC(=O)c1cc([nH]c1c2cc(Cl)ccc2Cl)c3ccnc(N)n3 4592 4 1286951 predicted 4.32952209277007 3.47969753396464 inhibitor molregno 1286951 NC(=O)c1cc([nH]c1c2ccc(Cl)cc2Cl)c3ccnc(N)n3 4592 79 2074663 predicted 5.6685 3.65955745971219 inhibitor molregno 2074663 Clc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3 3739 3 683178 predicted 3.00571968632009 4.98172723974944 enhancer molregno 683178 CCCc1cc(nc(n1)C#N)c2cc(ccc2Cl)C(F)(F)F 4470 5 2075002 predicted 5.6685 2.90207031685732 inhibitor molregno 2075002 Fc1ccc(cc1)N2C(SCC2=O)c3ccc(Cl)cc3 3739 2 2075001 predicted 5.6685 3.28308969062372 inhibitor molregno 2075001 Fc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3 3739 3 823165 actual 5.088 2.00043451177402 inhibitor molregno 823165 Clc1ccc(\C=C\c2ncc3ccccn23)cc1 5910 11 1609710 predicted 4.33604166666667 2.6470554634101 inhibitor molregno 1609710 COc1cccc2C(=O)NC(=Nc12)c3ccc(Cl)cc3 4407 5 925720 predicted 4.35680087829591 3.80193827354872 inhibitor molregno 925720 Oc1ccc(c(O)c1)c2[nH]ncc2c3ccc(Cl)cc3 5271 15 813439 actual 3 5.03476210625921 enhancer molregno 813439 COC(=O)c1ccc(cc1)c2nc3cc(Cl)c(N)cc3s2 5308 19 408184 predicted 3.26493964323653 5.11712479764858 enhancer molregno 408184 Clc1cccc(NC(=O)c2cccc3OCC(=O)Nc23)c1 3072 2 1000277 actual 3 8.99995656838041 enhancer molregno 1000277 Clc1cccc(NC(=O)Nc2ccc3nccnc3c2)c1 87 19 969099 actual 3 8.99995656838041 enhancer molregno 969099 Clc1ccccc1NC(=O)Nc2ccc3nccnc3c2 83 22 622343 predicted 4.32227511154714 2.57533254475817 inhibitor molregno 622343 Cc1cc(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-] 4311 2 1323623 actual 6.098 2.00043451177402 inhibitor molregno 1323623 Sc1nnc(c2occc2)n1\N=C\C(=C\c3ccccc3)\Cl 5341 28 1688107 actual 5.711 2.00043451177402 inhibitor molregno 1688107 Sc1nnc(c2ccc(Cl)cc2)n1\N=C\C=C\c3occc3 4795 25 1688484 predicted 5.9045 2.12345286980221 inhibitor molregno 1688484 Sc1nnc(c2ccccc2Cl)n1\N=C\C=C\c3occc3 4795 17 240359 predicted 4.42771529365335 2.43063748359231 inhibitor molregno 240359 OC(=O)c1ccc2c(CCc3cc(Cl)ccc23)c1 1327 3 1428689 predicted 4.34465739610867 2.82695205190605 inhibitor molregno 1428689 Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3Cc2c1 1986 2 108110 predicted 3.22018990509832 5.00810725630123 enhancer molregno 108110 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3ccnc3 1861 9 78234 predicted 4.77365 2.50396003599855 inhibitor molregno 78234 Fc1cccc(F)c1C2SCC(=O)N2c3ccccc3 285 2 1681422 predicted 4.7607445165601 2.92542415090569 inhibitor molregno 1681422 OC(=O)c1ccc(N\N=C\c2ccc(cc2)C(F)(F)F)cc1.OS(=O)(=O)O 5315 24 189275 predicted 3.15302758166041 5.17625505442173 enhancer molregno 189275 NC(=O)Cc1nc(oc1c2ccsc2)c3ccc(F)cc3 1795 2 853139 actual 6.162 2.00043451177402 inhibitor molregno 853139 [O-][N+](=O)c1ccccc1C2SCC(=O)N2c3cccc(F)c3 285 3 785281 actual 5.469 2.00043451177402 inhibitor molregno 785281 OC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c3ccc(F)cc3 5246 7 737372 predicted 4.55293934499714 2.78037870799417 inhibitor molregno 737372 Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c3ccccc13 5880 14 1346441 predicted 3 6.54701619767306 enhancer molregno 1346441 Ic1ccc(cc1)c2csc(N\N=C\c3ccncc3)n2 5160 7 1346439 predicted 3.02300066962833 6.54701619767306 enhancer molregno 1346439 Ic1ccc(cc1)c2csc(N\N=C\c3cccnc3)n2 5160 7 1148822 predicted 3.28671684650197 5.11037724601693 enhancer molregno 1148822 O=C1Cc2c([nH]c3ccncc23)c4ccccc4N1 103 12 1366677 predicted 4.67100756084812 3.19095787954259 inhibitor molregno 1366677 Nc1cccc2[nH]c3c(cc(C(=O)O)c4cc[nH]c34)c12 7441 4 884085 actual 3 5.01737409606942 enhancer molregno 884085 NC(=O)COc1ccc2c(C#N)c3ccccn3c2c1 4701 14 918273 actual 3 5.01737409606942 enhancer molregno 918273 OC(=O)c1ccc(Nc2nc(cs2)c3cccnc3)cc1 5505 9 578110 predicted 3.22829891750305 5.27524123539747 enhancer molregno 578110 CN1C(=O)\C(=N/c2ccc(cc2)[N+](=O)[O-])\c3ccccc13 4089 2 970976 predicted 3.02715812482148 5.65541518883678 enhancer molregno 970976 [O-][N+](=O)c1oc(\C=C\C(=O)Nc2ccc(CC#N)cc2)cc1 4650 38 815056 actual 6.171 2.00043451177402 inhibitor molregno 815056 Cc1oc(cc1)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-] 6308 7 2090689 predicted 4.51235184902717 2.8563287861663 inhibitor molregno 2090689 COc1ccc(cc1)c2csc(NC(=O)c3oc(cc3)[N+](=O)[O-])n2 6308 3 1023196 actual 5.935 2.00043451177402 inhibitor molregno 1023196 NS(=O)(=O)c1ccc(cc1)c2oc(C=C3C(=O)NC(=O)NC3=O)cc2 6778 16 1616885 predicted 3.26711162345477 5.49438937932535 enhancer molregno 1616885 NS(=O)(=O)c1ccc(CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-])cc1 9477 5 801095 actual 3 6.69019608002852 enhancer molregno 801095 [O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N2CC(=O)Nc3ccccc23 6776 12 4027 predicted 3.05290739610867 5.59387416858249 enhancer molregno 4027 OC(=O)CN(C(=O)c1cccc(c1)[N+](=O)[O-])c2ccc(cc2)[N+](=O)[O-] 2283 2 282546 predicted 3.02180301246103 5.08210086251247 enhancer molregno 282546 [Na+].[O-]C(=O)C1=C(CS(=O)(=O)C2N1C(=O)/C/2=C/c3ccccn3)\C=C\[N+](=O)[O-] 1499 4 399403 predicted 4.38117464347437 2.93164480480154 inhibitor molregno 399403 O=C1Nc2ccccc2C13NN=C(S3)c4ccccc4 3034 2 157455 actual 6.246 2.00043451177402 inhibitor molregno 157455 Sc1nnc(c2ccccc2)c(n1)c3ccccc3 1522 6 481389 predicted 4.56192135362528 2.81249377579148 inhibitor drug ANNOMONTINE Nc1nccc(n1)c2nccc3c4ccccc4[nH]c23 3717 2 531607 predicted 5.85446168162138 2.37755171877234 inhibitor molregno 531607 N#Cc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 3950 2 731138 predicted 5.20107200597404 3.82052528159942 inhibitor molregno 731138 Sc1nnc(c2cc([nH]n2)c3occc3)n1c4ccccc4 5423 10 385684 predicted 3.70840739610867 6.98224878938933 enhancer molregno 385684 N#Cc1cnn2c(Nc3ccccc3)nc(Nc4ncc[nH]4)nc12 2924 2 991754 predicted 4.37267103713883 3.53272859346076 inhibitor molregno 991754 Nc1cccc(c1)C2=Cc3ccccc3OC2=O 4432 11 591759 predicted 4.869 3.4277462448348 inhibitor molregno 591759 Oc1ccc(O)c2c1Cc3c2[nH]c4ccccc34 226 7 404441 predicted 4.3519837453751 2.92352594771716 inhibitor molregno 404441 Oc1ccc(cc1)c2cnc3cc(O)ccc3c2 3020 2 1009346 actual 3 8.99995656838041 enhancer molregno 1009346 O=C(C1Cc2ccccc2C1=O)c3cccnc3 5574 16 983836 predicted 5.3325 2.73949722362568 inhibitor molregno 983836 OC(=O)c1[nH]c2ccccc2c1c3ccccc3 5270 4 1563165 predicted 4.59970638372774 4.09523343592374 inhibitor molregno 1563165 Nc1ccc(cc1)C2=CC(=O)c3c(O)cccc3O2 230 2 892111 actual 4.286 2.00043451177402 inhibitor molregno 892111 OC(=O)c1ccc(CSc2oc3ccccc3n2)cc1 5734 10 158378 predicted 4.70175 3.21804035994563 inhibitor molregno 158378 NC(C(=O)O)c1cccc2C(=O)c3ccccc3Oc12 490 2 942424 predicted 6.239 2.00043451177402 inhibitor molregno 942424 O=C1OC(Nc2ccc3OCOc3c2)c4ccccc14 4849 29 1996889 predicted 4.58406239357064 3.41076635387464 inhibitor molregno 1996889 Oc1ccc(cc1O)c2oc(nc2)c3ccc(O)c(O)c3 11131 2 1026792 actual 3 8.99995656838041 enhancer molregno 1026792 O=C(Cc1ccccc1)c2nc3ccccc3s2 5953 20 1070157 predicted 3.27376105617876 5.17811060124102 enhancer molregno 1070157 Oc1c(Br)cc(CCc2ccc(OC(F)F)cc2)cc1Br 7165 2 774722 actual 3 5.60205999132796 enhancer molregno 774722 Brc1ccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)cc1 5967 3 1683419 actual 5.204 2.00043451177402 inhibitor molregno 1683419 COc1ccc(Br)cc1\C=N\Nc2ccc(Cl)c(c2)C(=O)O 4720 12 177475 predicted 3 5.3563353715844 enhancer molregno 177475 CC1=C(C#N)C(C2=C(CCS2(=O)=O)N1)c3ccc(F)c(Br)c3 1035 5 1797083 predicted 4.62875 3.10549136414441 inhibitor molregno 1797083 OCc1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1 9840 2 930417 predicted 4.60636335807113 3.24799647863472 inhibitor molregno 930417 Cc1cc(O)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N 4873 18 373921 predicted 4.3967085178544 3.29027143261586 inhibitor molregno 373921 Cc1ccc(Nc2nnc(s2)c3ccc(Br)cc3)cc1 2854 3 273585 predicted 4.46949823928195 3.13138847456873 inhibitor molregno 273585 OC(=O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 730 3 210902 predicted 4.7145 3.05119108100774 inhibitor molregno 210902 OC(=O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 730 2 359293 predicted 3.21786614386681 5.23626003161055 enhancer molregno 359293 COC(=O)Nc1ccc(cc1)c2sc(C(=O)O)c(OCC(=O)O)c2Br 2747 2 2075000 predicted 5.89671245607028 3.64503370258875 inhibitor molregno 2075000 Brc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 2 2074659 predicted 5.89671245607028 3.64691924505187 inhibitor molregno 2074659 Brc1ccc(cc1)C2SCC(=O)N2c3ccccc3 3739 3 1250220 predicted 4.39034941235771 3.24062199559624 inhibitor molregno 1250220 Br.Clc1cc(c(Cl)s1)c2nc3ccccn3c2\C=N\NC4=NCCN4 7917 2 256234 predicted 3 5.37618102106075 enhancer molregno 256234 Cc1nc2c(NCc3c(Cl)cccc3Cl)cccn2c1Cl 387 2 2093273 predicted 4.37200033481416 2.83675317738444 inhibitor molregno 2093273 Cn1c(cc2ccccc12)c3ccc(Cl)cc3 11664 2 617297 predicted 3 5.07425813150039 enhancer molregno 617297 Cc1cccn2ncc(C(=O)Nc3ccccc3Cl)c12 4288 2 617384 predicted 3 5.10384442223504 enhancer molregno 617384 Cc1ccc2c(cnn2c1)C(=O)Nc3ccccc3Cl 4288 2 1954524 predicted 4.538 3.40212706103872 inhibitor molregno 1954524 Cc1[nH]c(\C=C\2/C(=O)Nc3ncc(Cl)cc23)c(C)c1C(=O)O 7496 2 470917 predicted 3.06898032837266 5.16203462584346 enhancer molregno 470917 CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3cccc(Cl)c3 3500 2 626346 predicted 3.00326839218291 5.12311782316353 enhancer molregno 626346 CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(Cl)cc3 3500 5 242783 predicted 4.32716808333535 2.4140824986012 inhibitor molregno 242783 C[S+]([O-])c1sc(cc1c2nc(cs2)c3ccc(Cl)cc3)C(=N)N 260 2 213928 predicted 4.50160521863157 2.45326815052694 inhibitor molregno 213928 Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23 1619 2 2074664 predicted 4.37200033481416 3.88838762255999 inhibitor molregno 2074664 Oc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3 3739 3 1778545 predicted 3.05606492104219 5.41878930426321 enhancer molregno 1778545 Oc1cc(Cl)ccc1N2C(SCC2=O)c3ccccc3 285 2 2074655 predicted 4.47109124390507 2.55311580372859 inhibitor molregno 2074655 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 4 2074657 predicted 7.00275 2.55311580372859 inhibitor molregno 2074657 Clc1ccc(cc1)C2SCC(=O)N2c3ccccc3 3739 3 1349750 predicted 4.83315647598265 2.68077549884953 inhibitor molregno 1349750 COc1ccc(C(=O)O)c(Nc2cccc(c2)C(F)(F)F)c1 608 3 30318 predicted 4.70008201953293 2.84754097153555 inhibitor molregno 30318 COc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F 608 2 1988850 predicted 4.40146245607028 2.00043451177402 inhibitor molregno 1988850 ONC(=O)c1cnc(NC2(CC2)c3cc(ccc3F)C(F)(F)F)nc1 11237 5 1988861 predicted 4.40146245607028 2.00043451177402 inhibitor molregno 1988861 ONC(=O)c1cnc(NC2(CC2)c3ccc(c(F)c3)C(F)(F)F)nc1 11237 5 155242 predicted 4.3999363529945 2.46947965669559 inhibitor molregno 155242 NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1 1856 4 823915 predicted 4.352 2.17209423823946 inhibitor molregno 823915 Fc1ccccc1c2nnc(S)n2Cc3ccccc3 5360 11 710585 predicted 3.06221757489026 5.1561091428633 enhancer molregno 710585 NC(=O)c1cc([nH]c1c2ccccc2)c3nc(N)ncc3F 4592 5 772568 actual 3 5.14017870316504 enhancer molregno 772568 Oc1ccc(cc1)N2C(SCC2=O)c3cccc(F)c3 3739 4 1080367 actual 5.912 2.00043451177402 inhibitor molregno 1080367 Fc1cccc(c1)C2SCC(=O)N2c3ccccc3 3739 1 2074656 predicted 6.47409090909091 3.08668181925946 inhibitor molregno 2074656 Fc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 3 2074658 predicted 8.337 3.08668181925946 inhibitor molregno 2074658 Fc1ccc(cc1)C2SCC(=O)N2c3ccccc3 3739 3 914168 predicted 4.44616666666667 3.113151070745 inhibitor molregno 914168 Fc1ccccc1C2SCC(=O)N2c3ccccc3 285 3 1752548 predicted 3.29441061402689 5.08247499348939 enhancer molregno 1752548 NC(Cc1cc(I)c(Oc2cccc(I)c2)c(I)c1)C(=O)O 1602 2 1561917 predicted 4.87176763396357 3.66608287992585 inhibitor molregno 1561917 Nc1ccc(\C=C\c2nc3ccc(I)cc3[nH]2)cc1 3047 3 1346435 predicted 3.23191696831347 6.61083667125089 enhancer molregno 1346435 C\C(=N/Nc1nc(cs1)c2ccc(I)cc2)\c3occc3 8528 7 1759653 predicted 4.35143483946889 2.84118343518071 inhibitor molregno 1759653 Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 4407 6 686374 predicted 4.31175 3.40893499789135 inhibitor molregno 686374 Cc1cccc(NC(=O)c2ccc(cc2)C#N)c1 4486 2 727892 predicted 3.19073873073878 5.27211237083558 enhancer molregno 727892 Cc1cccc(c1)c2oc(nn2)c3ccccc3 5688 15 2080793 predicted 4.4575 2.00043451177402 inhibitor molregno 2080793 O=C(Nc1ccccc1)c2c[nH]c3ccccc23 5952 2 953707 actual 6.498 2.00043451177402 inhibitor molregno 953707 O=C1NC(C(=N1)c2ccccc2)c3ccccc3 5399 13 950895 predicted 4.8785 3.72946288532623 inhibitor molregno 950895 Oc1nc(c2ccccc2)c([nH]1)c3ccccc3 5242 8 2094891 predicted 4.52994586111313 2.26481830189334 inhibitor molregno 2094891 Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2 4407 5 987754 actual 3 5.15806815492241 enhancer molregno 987754 O=C(Nc1ccccc1)Oc2ccc(CC#N)cc2 5949 5 1270099 predicted 4.73175 3.14898847363037 inhibitor molregno 1270099 O\N=C\c1c([nH]c2ccccc12)c3ccc(O)cc3 7973 2 360243 actual 5.359 2.00043451177402 inhibitor molregno 360243 O=C1CC(=O)N(N1c2ccccc2)c3ccccc3 2762 5 559586 predicted 4.85587815077426 2.40527307340261 inhibitor molregno 559586 Oc1ccc(cc1)c2csc(Nc3cccc(O)c3)n2 3667 2 2092365 predicted 5.13775 2.71676028751267 inhibitor molregno 2092365 COc1ccc(cc1)c2oc(cc2)C(=O)n3cccn3 11667 3 2077706 predicted 5.04063492869487 2.91249347897183 inhibitor molregno 2077706 Cc1cc(C)n2C(=O)C(=Cc12)c3ccccc3[N+](=O)[O-] 11490 2 186577 predicted 4.32502305389396 2.3372408951858 inhibitor molregno 186577 Nc1ccc(cc1)C2=CC(=O)c3cc(O)cc(N)c3O2 230 2 241136 predicted 4.887 3.41731736240457 inhibitor molregno 241136 Oc1ccc2[nH]c(cc2c1)C(=O)Nc3ccccc3O 1813 2 392529 predicted 3.13628878499787 5.97853540303234 enhancer molregno 392529 [O-][N+](=O)c1ccc2oc(CCc3ccccc3)nc2c1 2973 2 1530866 predicted 4.53493937264017 3.60181831881301 inhibitor molregno 1530866 COc1cccc(c1)c2ccc3c(N)c(sc3n2)C(=O)O 4067 2 1681681 predicted 4.53773186841054 3.46122786279705 inhibitor molregno 1681681 Oc1ccc(cc1)\N=C\2/SCC(=O)N2c3ccc(O)cc3 5724 5 916875 actual 3 5.12240640009291 enhancer molregno 916875 COc1ccc2OC(=O)C(=Cc2c1)C(=O)n3ccc(C)n3 5523 6 968047 actual 4.836 2.00043451177402 inhibitor molregno 968047 COc1ccc(cc1)S(=O)(=O)NC2=NC(=O)\C(=C\c3occc3)\S2 4905 21 1743054 predicted 3.79845 5.01742914013855 enhancer molregno 1743054 CC(=O)Nc1cccc(c1)c2c[n+]3ccccc3s2.[O-]Cl(=O)(=O)=O 9653 2 2093897 predicted 4.53856808333535 3.29260724827236 inhibitor molregno 2093897 COc1cccc(c1)C2=Nc3ccccc3C(=S)N2 11650 8 136266 predicted 4.66604512763628 3.77761915050683 inhibitor molregno 136266 O=C1N2CCSC2(c3ccccc3)c4cnccc14 1119 2 769173 actual 6.137 2.00043451177402 inhibitor molregno 769173 NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 5734 9 726863 actual 3 4.98262590393058 enhancer molregno 726863 O=C(Cc1ccccc1)Nc2nc(cs2)c3cccs3 2893 14 1784422 predicted 4.47323644179783 2.44754544169653 inhibitor molregno 1784422 N(\N=C/c1ccncc1)c2ccc(cc2)c3ocnc3 9877 4 1005352 predicted 5.765 2.00043451177402 inhibitor molregno 1005352 Cc1nc2cc(ccc2[nH]1)c3oc4ccc(N)cc4n3 1407 21 399342 predicted 4.21335130830268 5.3434688121066 enhancer molregno 399342 Nc1ccccc1NC(=O)c2ccc3nccnc3c2 3049 14 968043 predicted 4.42104561263771 2.65364168181381 inhibitor molregno 968043 Nc1[nH]c(N=NC(=O)c2ccccc2)c3ccccc13 5880 13 340082 predicted 3.9865707291347 5.00683418895751 both molregno 340082 Oc1nc2ccccc2n1Cc3nc4ccccc4[nH]3 2615 2 933392 actual 5.628 2.00043451177402 inhibitor molregno 933392 Cc1cccc(c1)C(=O)Nc2oc(nn2)c3ccncc3 5186 13 585768 predicted 5.13379724424851 2.38825883188055 inhibitor molregno 585768 C1Oc2ccc(C=NNc3nc4ccccc4[nH]3)cc2O1 3917 2 1684710 predicted 5.19556762093908 2.52990147058479 inhibitor molregno 1684710 C1Oc2ccc(\C=N\Nc3nc4ccccc4[nH]3)cc2O1 3917 20 750043 actual 6.902 2.00043451177402 inhibitor molregno 750043 Nc1c(cnn1c2cccc(c2)[N+](=O)[O-])c3ccccc3 5965 18 1113901 actual 6.06 2.00043451177402 inhibitor molregno 1113901 O=C(CC#N)Nc1ccc(cc1)C(=O)Nc2cccnc2 4854 2 1079326 predicted 4.77033732173718 3.45194313508986 inhibitor molregno 1079326 O=C(NNC(=O)c1[nH]nc2ccccc12)c3ccccc3 7349 4 954630 actual 3 5.95424250943933 enhancer molregno 954630 Nc1cc(N)cc(c1)C(=O)Nc2ccc3C(=O)NC(=O)c3c2 7260 5 1478857 predicted 4.33425 3.16347041901265 inhibitor molregno 1478857 [O-][N+](=O)c1ccc(cc1)C2=NN(CNc3ccccc3)C(=S)O2 8941 2 438122 predicted 4.65934533780569 3.82895244852194 inhibitor molregno 438122 [O-][N+](=O)c1ccc(\C=C\C(=O)NNC(=O)c2ccncc2)cc1 3189 2 975498 predicted 4.54 3.31074520466346 inhibitor molregno 975498 [O-][N+](=O)c1ccccc1\C=C\C(=O)NNC(=O)c2ccncc2 3189 4 79869 predicted 4.02926262236269 5.02880112007643 enhancer molregno 79869 Nc1cc(NS(=O)(=O)c2ccccc2)c(c3cccnc13)[N+](=O)[O-] 1323 2 523336 predicted 3.10732956478916 5.125778522481 enhancer molregno 523336 NC(=N)NS(=O)(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O 3441 3 79521 predicted 4.25017853008667 5.02081007094537 both molregno 79521 Nc1ccc(cc1)S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-] 1311 3 1700220 actual 5.681 2.00043451177402 inhibitor molregno 1700220 Sc1nncn1\N=C\c2cccc(Oc3ccccc3)c2 5758 14 647745 predicted 4.4805 3.85342992691258 inhibitor molregno 647745 Nc1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4 4437 2 1266510 predicted 4.33246245607027 2.98699990963442 inhibitor molregno 1266510 Nc1ncc(cn1)c2cncc(NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])c2 1648 4 590226 predicted 4.62208201953293 3.83806694083199 inhibitor molregno 590226 Nc1nccc(Nc2cc(c3ccsc3)c4[nH]ncc4c2)n1 4183 2 590215 predicted 4.84101790435093 3.54585037854679 inhibitor molregno 590215 Nc1nccc(Nc2ccc3[nH]nc(c4ccsc4)c3c2)n1 4184 2 733881 predicted 5.0734853782001 2.59309433734366 inhibitor molregno 733881 Sc1nnc(Cn2nnc3ccccc23)n1c4ccccc4 5159 7 64881 predicted 4.32057762960432 3.67874702205873 inhibitor molregno 64881 CC1=CC(=O)N(Nc2nc(ncc2c3nnn(C)n3)c4cccs4)C1=O 1698 6 2080785 predicted 4.46900033481416 2.90336419972898 inhibitor molregno 2080785 Cc1ccc2oc(cc2c1)c3ccc(O)cc3 2387 2 2080786 predicted 4.46900033481416 3.28782569966715 inhibitor molregno 2080786 Cc1cccc2cc(oc12)c3ccc(O)cc3 2387 2 1274687 predicted 4.31368218951767 3.85251663720491 inhibitor molregno 1274687 Cc1cc(O)c2cc3c(O)c(O)ccc3cc2c1 1070 30 2093038 predicted 4.61467562783354 3.03202149977172 inhibitor molregno 2093038 Oc1cccc(\C=C\C(=O)c2ccccc2O)c1 11657 2 138323 predicted 4.483 2.58569054701041 inhibitor molregno 138323 OC(=O)[C@@H](S)Cc1ccc2oc3ccccc3c2c1 1721 2 138432 predicted 4.483 2.76995680306547 inhibitor molregno 138432 OC(=O)[C@H](S)Cc1ccc2oc3ccccc3c2c1 1721 3 420525 predicted 4.42045532420874 2.62854246987901 inhibitor drug FIMBRIOL B COc1c(O)c(O)cc2ccc3cccc(O)c3c12 3153 2 1472333 predicted 4.82783142734336 2.00043451177402 inhibitor drug NARINGENIN HYDRATE O.Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1306 2 615028 predicted 4.3422504052889 2.00043451177402 inhibitor molregno 615028 Oc1cccc(\C=C\C(=O)c2ccc(O)c(O)c2O)c1 1986 2 1441291 predicted 4.62041655787625 2.3666757067846 inhibitor molregno 1441291 Oc1ccc(C(=O)\C=C\c2cc(O)ccc2O)c(O)c1 1986 3 1791729 predicted 4.62041655787625 4.3400191208181 inhibitor molregno 1791729 Oc1cc(O)c(cc1O)C(=O)\C=C\c2ccccc2O 1986 2 42646 predicted 4.74802532167367 2.28194990790115 inhibitor molregno 42646 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1306 16 5170 predicted 4.74802532167367 2.37342124399613 inhibitor drug NARINGENIN Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1306 59 504090 predicted 4.35740297384965 2.18220335376205 inhibitor drug STEPPOGENIN Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c1 1306 4 445310 predicted 4.60790431723687 2.25141708518113 inhibitor drug MAESOPSIN Oc1ccc(CC2(O)Oc3cc(O)cc(O)c3C2=O)cc1 3163 2 1207452 predicted 3.01453534164069 5.12177616689601 enhancer molregno 1207452 CN1C(=O)N(C)C2=C(C(CC(=O)N2)c3cc(Br)ccc3F)C1=O 3809 3 50382 predicted 3.23223579985672 5.94464644379782 enhancer molregno 50382 Fc1ccc(cc1Br)C2C3C(CSCC3=O)Nc4ccnn24 573 5 1683591 predicted 5.24085869565217 2.18257143467268 inhibitor molregno 1683591 COc1ccc(Br)cc1\C=N\Nc2cccc(c2)C(=O)O 4720 15 1679944 actual 6.077 2.00043451177402 inhibitor molregno 1679944 COc1ccc(\C=N\Nc2ccc(cc2)C(=O)O)cc1Br 5345 28 144369 predicted 4.36673346877386 2.84924120876249 inhibitor molregno 144369 COc1ccccc1c2ccsc2S(=O)(=O)Nc3onc(C)c3Br 1803 3 144324 predicted 4.36673346877386 2.84924120876249 inhibitor molregno 144324 COc1cccc(c1)c2ccsc2S(=O)(=O)Nc3onc(C)c3Br 1803 3 144322 predicted 4.36673346877386 3.33860207620488 inhibitor molregno 144322 COc1ccc(cc1)c2ccsc2S(=O)(=O)Nc3onc(C)c3Br 1803 3 580852 predicted 5.199 3.31453089330204 inhibitor molregno 580852 Cc1ncn2c1Cn3cc(CO)nc3c4cc(Br)ccc24 4071 4 497744 predicted 5.03213235294118 2.50410370776583 inhibitor molregno 497744 NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3Br)S(=O)(=O)N 3564 14 497745 predicted 5.03213235294118 3.16431767000388 inhibitor molregno 497745 NNC(=O)c1[nH]c2ccc(cc2c1c3cccc(Br)c3)S(=O)(=O)N 3564 14 497746 predicted 5.004375 3.13633604800434 inhibitor molregno 497746 NNC(=O)c1[nH]c2ccc(cc2c1c3ccc(Br)cc3)S(=O)(=O)N 3564 14 825394 actual 3 5.62973141792582 enhancer molregno 825394 COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc3nnn(C)n3 4536 3 2041089 predicted 3.31855920476901 5.24620167100275 enhancer molregno 2041089 CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1 11300 3 520898 predicted 4.460767255342 2.7450504098599 inhibitor molregno 520898 Cc1c(Cl)c(ccc1\N=C\2/O[C@@H]([C@@H]3[C@H](O)CCN23)C(F)(F)F)C#N 3693 2 520899 predicted 4.460767255342 2.7450504098599 inhibitor molregno 520899 Cc1c(Cl)c(ccc1\N=C\2/O[C@H]([C@@H]3[C@H](O)CCN23)C(F)(F)F)C#N 3693 2 520897 predicted 4.460767255342 2.7450504098599 inhibitor molregno 520897 Cc1c(Cl)c(ccc1\N=C\2/O[C@@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N 3693 2 427675 predicted 3.21342528046939 5.07934223629227 enhancer molregno 427675 C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl 3310 2 746400 actual 3 6.12338490853968 enhancer molregno 746400 Clc1ccc(OCCn2ccnc2)c3ccccc13 1245 7 733245 actual 4.743 2.00043451177402 inhibitor molregno 733245 Clc1cccc(CSC2=NCCN2C(=O)c3occc3)c1 4845 3 853703 actual 6.387 2.00043451177402 inhibitor molregno 853703 Clc1ccccc1CSC2=NCCN2C(=O)c3occc3 4845 5 343451 predicted 3.3093410518286 5.32852678608538 enhancer molregno 343451 COc1cc(O)c2C(=O)c3cc(N)c(Cl)cc3N(C)c2c1 2643 4 1687663 actual 3 5.21260809288144 enhancer molregno 1687663 COc1ccc(NC(=O)O\N=C\c2ccccc2Cl)cc1 4774 8 727659 actual 3 6.69019608002852 enhancer molregno 727659 CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(=O)O)cc1 6808 2 796167 predicted 5.09760453570879 3.04470593729188 inhibitor molregno 796167 Cc1ccc(cc1Cl)N2C(SCC2=O)c3ccccn3 3739 6 2095469 predicted 4.46900033481416 2.57100950437698 inhibitor molregno 2095469 Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 11679 3 941932 predicted 3 5.28806501849961 enhancer molregno 941932 Clc1cccc(NC(=O)N2CCSc3ccccc23)c1 5089 3 734664 actual 3 5.28806501849961 enhancer molregno 734664 Clc1ccc(NC(=O)N2CCSc3ccccc23)cc1 5089 6 1784730 predicted 4.34328306915638 2.82808807397345 inhibitor molregno 1784730 CNC(=O)Nc1nc2cc(Oc3cccc(Cl)c3)ccc2[nH]1 4805 7 1784731 predicted 4.30728451878593 2.79083088317517 inhibitor molregno 1784731 CNC(=O)Nc1nc2cc(Oc3ccc(Cl)cc3)ccc2[nH]1 4805 3 497664 predicted 4.47228947368421 3.10236599669048 inhibitor molregno 497664 NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3Cl)S(=O)(=O)N 3564 14 497742 predicted 4.52488235294118 3.36635554012805 inhibitor molregno 497742 NNC(=O)c1[nH]c2ccc(cc2c1c3cccc(Cl)c3)S(=O)(=O)N 3564 14 497743 predicted 4.52488235294118 3.36635554012805 inhibitor molregno 497743 NNC(=O)c1[nH]c2ccc(cc2c1c3ccc(Cl)cc3)S(=O)(=O)N 3564 14 1079524 actual 5.819 2.00043451177402 inhibitor molregno 1079524 Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c3ccc(Cl)cc3 6362 2 742812 predicted 4.55042780275116 2.1198657015574 inhibitor molregno 742812 CCSc1ncc(Cl)c(n1)C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C 6230 3 255045 predicted 3 5.25331486539266 enhancer molregno 255045 [O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)C(=O)OCC4CCOC4 1510 17 225615 predicted 4.32293937825116 3.88249999624542 inhibitor molregno 225615 CN=NNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1 36 4 1289617 actual 6.962 2.00043451177402 inhibitor molregno 1289617 Cc1cc([nH]n1)c2nnc(S)n2\N=C\C(=C\c3ccccc3)\Cl 4351 29 389181 predicted 4.12813216411963 5.34679748693086 both molregno 389181 CNC(=O)Nc1ccc(cc1)c2ccc(cc2)C(F)(F)F 2949 2 1270410 predicted 4.32816934211061 2.54730472308496 inhibitor molregno 1270410 CC\C(=C(/C#N)\C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)c(c1)C(=O)OC)\O 7990 2 418690 predicted 4.64878063169585 3.01537348989056 inhibitor molregno 418690 Cc1cc2N=C(N)NC(=O)c2n1Cc3ccc(OC(F)(F)F)cc3 3154 4 813347 actual 6.714 2.00043451177402 inhibitor molregno 813347 Cc1ccc(cc1F)N2C(SCC2=O)c3cccnc3 3739 5 984065 predicted 4.79553875184853 3.98579436027796 inhibitor molregno 984065 Fc1ccccc1OCCn2c(S)nc3ccccc23 5889 11 160953 predicted 4.38038912868616 2.98218809450439 inhibitor molregno 160953 NC(=O)N1CCc2nc(O)n3nc(nc3c2C1)c4ccccc4F 1980 17 1837526 predicted 4.35521968632008 3.60824430726488 inhibitor molregno 1837526 Cc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O 9905 2 845864 actual 3 8.99995656838041 enhancer molregno 845864 CC(=O)Nc1ccc2nc(cn2c1)c3ccccc3 5307 20 1682141 predicted 5.275 2.00043451177402 inhibitor molregno 1682141 Cc1oc(\C=N\Nc2ccc3ccccc3n2)cc1 5589 23 427735 predicted 3.12484941235771 5.42342036745658 enhancer molregno 427735 C1Cc2c(cccc2c3occn3)C1c4ncc[nH]4 3297 5 479222 predicted 3.03527159740578 5.37814757771919 enhancer molregno 479222 C1[C@@H](Cn2ccnc12)c3ccccc3c4occn4 3788 5 479221 predicted 3.03527159740578 5.37814757771919 enhancer molregno 479221 C1[C@H](Cn2ccnc12)c3ccccc3c4occn4 3788 5 390143 predicted 3.1881265008455 5.39937694726603 enhancer molregno 390143 CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1 2955 2 1463047 predicted 4.38749901707924 3.80051154060704 inhibitor molregno 1463047 CCOC(=O)c1cccc2nc3cc(N)ccc3nc12 4373 5 1463051 predicted 4.48392365991179 3.80051154060704 inhibitor molregno 1463051 CCOC(=O)c1cccc2nc3ccc(N)cc3nc12 4373 6 218554 predicted 4.49039074133087 2.99548324823657 inhibitor molregno 218554 COc1cccc(c1)c2nc3c(cccc3[nH]2)C(=O)N 1204 2 1688526 predicted 5.03008098879843 3.16792436916306 inhibitor molregno 1688526 COc1cccc(\C=N\c2nc3ccccc3[nH]2)c1O 6082 6 217722 predicted 4.40746968632009 3.25253755756779 inhibitor molregno 217722 NC(=O)c1cccc2[nH]c(nc12)c3ccc(CO)cc3 1204 2 218061 predicted 4.54390509338005 3.25253755756779 inhibitor molregno 218061 NC(=O)c1cccc2[nH]c(nc12)c3cccc(CO)c3 1204 2 217600 predicted 4.40746968632009 3.25253755756779 inhibitor molregno 217600 NC(=O)c1cccc2[nH]c(nc12)c3ccccc3CO 1204 2 186578 predicted 4.80209101796465 2.76744386700409 inhibitor molregno 186578 Nc1ccc(cc1)C2=CC(=O)c3cc(N)cc(N)c3O2 230 2 531461 actual 3 5.05217801166507 enhancer molregno 531461 O=C(COc1ccccc1)Nn2cnc3ccccc23 3924 8 824389 actual 6.54 2.00043451177402 inhibitor molregno 824389 Cc1ccc(Nc2nc(cs2)c3ccc(O)cc3O)nc1 3053 29 987055 predicted 5.72927520412588 2.00492978328846 inhibitor molregno 987055 Cc1cccc(Nc2nc(cs2)c3ccc(O)cc3O)n1 3053 23 399759 predicted 6.4761121250542 2.00594121937921 inhibitor molregno 399759 Cc1ccnc(Nc2nc(cs2)c3ccc(O)cc3O)c1 3053 22 1965352 predicted 3.01112237391643 5.12492941659859 enhancer molregno 1965352 O=C(CN1Sc2ccccc2C1=O)NCc3ccccn3 10839 4 856000 actual 3 5.26884531229258 enhancer molregno 856000 O=C(CCSc1ccccc1)Nc2oc(nn2)c3cccs3 5547 5 964264 actual 5.181 2.00043451177402 inhibitor molregno 964264 CN1Cc2cc(cnc2NC1=O)C(=O)c3ccccc3O 7018 6 709143 predicted 4.33425 3.17699889694598 inhibitor molregno 709143 CCc1ccc(Nc2oc3ccc(cc3n2)[N+](=O)[O-])cc1 3690 2 1679163 actual 5.587 2.00043451177402 inhibitor molregno 1679163 COc1ccc(\C=N\Nc2oc3ccccc3n2)cc1O 3917 23 1424375 predicted 4.6714829612694 3.75583386551831 inhibitor molregno 1424375 COc1c2cc(ccc2nn1Cc3ccccc3)[N+](=O)[O-] 8756 2 554335 predicted 4.54641866086859 2.85345150982795 inhibitor molregno 554335 NS(=O)(=O)c1cccc(Nc2nc(cs2)c3ccc(O)cc3)c1 3667 2 405199 predicted 5.506 2.00043451177402 inhibitor molregno 405199 NS(=O)(=O)c1ccc(Nc2nc(cs2)c3ccc(O)cc3O)cc1 3053 20 1211483 actual 3 5 enhancer molregno 1211483 COc1ccc(cc1S(=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)O 7845 3 1164085 predicted 3 5.02739674038617 enhancer molregno 1164085 [O-][N+](=O)c1ccccc1OS(=O)(=O)c2ccc(cc2)N3CCNC3=O 7550 4 136121 predicted 4.60504512763628 3.80644084814794 inhibitor molregno 136121 Cc1cccc(n1)C23SCCN2C(=O)c4cccnc34 1119 2 136120 predicted 4.50398089715148 3.79894395480278 inhibitor molregno 136120 Cc1ccnc(c1)C23SCCN2C(=O)c4cccnc34 1119 3 1013095 predicted 4.88825995999942 3.0541790984065 inhibitor molregno 1013095 Cc1cc(O)nc(SCc2cccc3cccnc23)n1 1692 5 2092885 predicted 5.0232 3.33862793416628 inhibitor molregno 2092885 CN(c1ccc(O)cc1)c2nc(cs2)c3ccccn3 6628 4 873937 actual 5.416 2.00043451177402 inhibitor molregno 873937 CN(c1ccc(O)cc1)c2nc(cs2)c3cccnc3 6628 11 934393 actual 7.238 2.00043451177402 inhibitor molregno 934393 COc1ccccc1c2nnc(S)n2c3ccccc3 5104 20 578859 predicted 4.01359101796465 5.3058335487298 enhancer molregno 578859 Cc1cc(c2ccccc2)c3c(N)c(sc3n1)C(=O)N 4067 2 1821026 predicted 4.4885 2.49338312694408 inhibitor molregno 1821026 CC(=O)Nc1nc2ccc(cc2s1)c3cncc(C)c3 5804 2 1779892 predicted 5.61 2.36044837093836 inhibitor molregno 1779892 Oc1nc(SCc2ccccc2)nc(C3CC3)c1C#N 9888 2 1779895 predicted 4.3165 2.80901501848953 inhibitor molregno 1779895 Oc1nc(CSc2ccccc2)nc(C3CC3)c1C#N 9888 2 1087589 predicted 3.67502142857143 5.78109621815608 enhancer molregno 1087589 CC(=O)Nc1sc2CNCc2c1c3nc4ccccc4s3 8588 9 528915 predicted 6.133 2.00043451177402 inhibitor molregno 528915 Cc1nc2ccc(cc2[nH]1)c3nc4cc(N)ccc4[nH]3 1422 34 808330 predicted 4.84022085802481 3.67809743739679 inhibitor molregno 808330 Nc1ccccc1C(=O)N=Nc2[nH]c(N)c3ccccc23 5880 17 831766 actual 6.491 2.00043451177402 inhibitor molregno 831766 Oc1cnnc(Nc2ccc(Nc3ccccc3)cc2)n1 1464 12 473423 predicted 3.07794174589155 5.01574766781814 enhancer molregno 473423 CN1C(=O)N(C)c2nc3[nH]c(cn3c2C1=O)c4ccccc4 362 5 473285 predicted 3.37805904935006 5.39780654328734 enhancer molregno 473285 Cc1cn2c3C(=O)NC(=O)N(Cc4ccccc4)c3nc2[nH]1 3744 5 2060271 predicted 4.4385 2.52213226233781 inhibitor molregno 2060271 N\C(=N/OC(=O)Nc1ccccc1)\c2ccc3[nH]cnc3c2 11386 2 1529058 predicted 4.79681500026144 3.51683556911497 inhibitor molregno 1529058 NC(=O)Nc1ccc2ncnc(Nc3cccc(O)c3)c2c1 9156 58 466580 predicted 4.36179645083764 3.59157048700639 inhibitor molregno 466580 [O-][N+](=O)c1ccc(s1)c2nnc(s2)N3CCN(CC3)C(=O)c4cccs4 2517 2 441159 predicted 4.29653634139814 3.00803425238849 inhibitor molregno 441159 NC(=O)c1cccc2NC(=O)\C(=N/Nc3ccc(cc3)S(=O)(=O)N)\c12 935 3 892485 actual 6.416 2.00043451177402 inhibitor molregno 892485 Cn1c(nc2cc(N)ccc12)c3ccc4nc(N)sc4c3 5327 31 527483 predicted 4.48979651504839 3.08718424663687 inhibitor molregno 527483 Cl.Nc1nc(N)c2c(ccc3nn(Cc4cccnc4)cc23)n1 3982 3 1704733 predicted 4.61971322765957 3.96213042029166 inhibitor molregno 1704733 Cl.Cl.NC(=N)c1cncc(c1)c2onc(c2)c3cncc(c3)C(=N)N 3967 3 1706047 predicted 4.53714111383216 3.00030819707886 inhibitor molregno 1706047 Cl.Cl.NC(=N)c1ccc(cn1)c2onc(c2)c3ccc(nc3)C(=N)N 3967 4 1705829 predicted 4.54162152512029 2.85201550921863 inhibitor molregno 1705829 Cl.Cl.NC(=N)c1cncc(c1)c2cc(on2)c3ccc(nc3)C(=N)N 3967 4 1704499 predicted 4.61971322765957 2.70240679235407 inhibitor molregno 1704499 Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3ccc(cn3)C(=N)N 3967 3 1705835 predicted 4.61971322765957 2.75446577045694 inhibitor molregno 1705835 Cl.Cl.NC(=N)c1ccnc(c1)c2onc(c2)c3cc(ccn3)C(=N)N 3967 3 1705153 predicted 4.61971322765957 2.88286568085507 inhibitor molregno 1705153 Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3cc(ccn3)C(=N)N 3967 3 1704947 predicted 4.61971322765957 2.88286568085507 inhibitor molregno 1704947 Cl.Cl.NC(=N)c1ccc(nc1)c2cc(on2)c3cc(ccn3)C(=N)N 3967 3 315240 predicted 4.49367464347437 3.02297029693901 inhibitor molregno 315240 NCc1ccc(cc1)n2c(nc3cnccc23)c4nonc4N 2447 79 315203 predicted 4.49367464347437 2.94274865573176 inhibitor molregno 315203 NCc1cccc(c1)n2c(nc3cnccc23)c4nonc4N 2447 2 1705030 predicted 4.54613186706781 3.02690358481074 inhibitor molregno 1705030 Cl.Cl.NC(=N)c1ccc(cn1)c2cnc(s2)c3ccc(nc3)C(=N)N 4359 4 1705475 predicted 4.61971322765957 3.02690358481074 inhibitor molregno 1705475 Cl.Cl.NC(=N)c1ccc(nc1)c2cnc(s2)c3ccc(cn3)C(=N)N 4359 3 1704827 predicted 4.54613186706781 3.03962862804965 inhibitor molregno 1704827 Cl.Cl.NC(=N)c1ccc(nc1)c2ncc(s2)c3ccc(nc3)C(=N)N 4359 4 1305930 predicted 5.69986770458869 2.53757239739644 inhibitor molregno 1305930 Cc1cccc(c1)C(=O)Oc2ccc(\C=N\O)cc2 5453 15 1609180 predicted 4.35851022600963 3.57357470852789 inhibitor molregno 1609180 Oc1cc(O)c2C(=O)C(CNc2c1)c3ccccc3 9437 5 213417 predicted 3.1810914549478 5.87267429224707 enhancer molregno 213417 O=C=NSCCOc1ccc(Oc2ccccc2)cc1 1600 2 1697021 actual 6.608 2.00043451177402 inhibitor molregno 1697021 COc1ccc(cc1)C(=O)Oc2ccc(\C=N\O)cc2 5453 9 622362 predicted 4.65725 3.30295829236352 inhibitor molregno 622362 NC(C(=O)O)c1ccc(cc1)c2ccc(cc2)C(=O)O 4333 2 781942 actual 3 5.6886291709978 enhancer molregno 781942 COc1ccc(cc1OC)C(=O)COC(=O)c2ccc(s2)[N+](=O)[O-] 6137 6 1109234 actual 3 5.14017870316504 enhancer molregno 1109234 COc1ccc(OC)c(c1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-] 6137 7 1575448 predicted 6.52671323529412 2.85066890550821 inhibitor molregno 1575448 O=C1CSC(N1c2ccccc2)c3ccccc3 3739 4 933464 actual 5.904 2.00043451177402 inhibitor molregno 933464 CCN(Cc1ccncc1)C(=O)c2cc(Br)cc(Br)c2O 5199 2 978426 actual 4.836 2.00043451177402 inhibitor molregno 978426 Cn1c(CNc2ccc(Br)cc2)nc3ccccc13 5932 13 1020733 predicted 5.968 2.00043451177402 inhibitor molregno 1020733 COc1ccc(Br)cc1CNc2ccc3[nH]c(O)nc3c2 5075 15 96663 predicted 4.33862556656498 3.28586400638628 inhibitor molregno 96663 Cc1cc(Br)c(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N 973 6 1678454 predicted 3.60497843540474 5.06566106962599 enhancer molregno 1678454 Cc1ncc(CO)c(\C=N\NC(=O)c2cc(Br)ccc2O)c1O 4704 21 1570744 predicted 4.30230081194608 4.48884560634835 inhibitor molregno 1570744 CC(C)NC(=O)Nc1cc(sc1C(=O)O)c2ccc(Cl)c(Cl)c2 9267 2 1579607 predicted 4.7567940008672 2.40527307340261 inhibitor molregno 1579607 CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 9322 4 246943 predicted 4.37656413665627 3.74819262309158 inhibitor molregno 246943 CN(Cc1cnc2nc(N)nc(N)c2c1)c3ccc(Cl)c(Cl)c3 355 2 82367 predicted 4.49559941235771 4.11427059261816 inhibitor molregno 82367 CN(Cc1ccc2nc(N)nc(N)c2n1)c3ccc(Cl)c(Cl)c3 355 3 2087191 predicted 6.44575 2.98711657055633 inhibitor molregno 2087191 Cc1cc(C)c(Nc2cc(Cl)c(Cl)c(Cl)c2)c(C)c1 1498 2 993168 actual 6.136 2.00043451177402 inhibitor molregno 993168 Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1 6801 3 608201 predicted 3.05486460281421 5.05836664108027 enhancer molregno 608201 CC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c3cc(Cl)c(Cl)cc13 2441 5 867654 predicted 5.26 2.00043451177402 inhibitor molregno 867654 Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc12 4688 12 834983 actual 3 8.99995656838041 enhancer molregno 834983 Clc1ccccc1OCc2oc(N3CCCC3)c(n2)C#N 5868 10 1221303 predicted 4.807 3.03009680080271 inhibitor molregno 1221303 Clc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3 6028 3 842914 actual 3 5 enhancer molregno 842914 COc1ccccc1NS(=O)(=O)c2ccc3[nH]c(CCl)nc3c2 6365 6 971986 actual 3 5.62973141792582 enhancer molregno 971986 [O-][N+](=O)c1oc(cc1)C(=O)Nc2cccc(Cl)c2N3CCCC3 4870 11 2094449 predicted 3 5.01851083033102 enhancer molregno 2094449 Cl.Cc1cc2[nH]c(Nc3ccc(cc3)C(=N)N)nc2cc1Cl 11673 4 29593 predicted 4.59709044109849 4.33945061115328 inhibitor molregno 29593 Cc1c(CSc2ccc(Cl)cc2)cnc3nc(N)nc(N)c13 413 5 30268 predicted 4.48425990512542 3.11606123306362 inhibitor molregno 30268 Cc1c(CSc2cccc(Cl)c2)cnc3nc(N)nc(N)c13 423 5 628762 predicted 4.37489147815066 3.07089972976195 inhibitor molregno 628762 CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccccc3Cl 4351 8 1439499 predicted 4.35916923617103 3.75186576409805 inhibitor molregno 1439499 Cc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1 1762 4 563122 actual 5.205 2.00043451177402 inhibitor molregno 563122 Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 3805 16 1036285 actual 5.318 2.00043451177402 inhibitor molregno 1036285 OC(=O)Cc1ccc(NCc2ccccc2Cl)cc1 5995 8 795627 actual 3 8.99995656838041 enhancer molregno 795627 ClCCNC(=O)C1Cc2c(O1)ccc3ccccc23 5342 5 844577 actual 3 5.72015930340596 enhancer molregno 844577 Clc1cc2OCOc2cc1\C=C/3\N4CCC(CC4)C3=O 5795 6 1523585 predicted 4.28725 2.98674466633466 inhibitor molregno 1523585 C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3 9101 5 610556 predicted 3.37024791002165 5.57698801982732 enhancer molregno 610556 OP(=O)(O)C(F)(F)c1ccc(cc1)C(=O)NCc2ccccc2 4270 2 2087193 predicted 5.24625033481416 2.57875943723049 inhibitor molregno 2087193 Cc1cc(C)c(Nc2c(F)cc(F)cc2F)c(C)c1 1498 2 2087192 predicted 5.14925033481416 3.54899453004286 inhibitor molregno 2087192 Cc1cc(C)c(Nc2cc(F)c(F)c(F)c2)c(C)c1 1498 2 278418 predicted 3.18748429444971 5.00474030052896 enhancer molregno 278418 Cc1csc2ncnc(NCCc3ccc(F)cc3)c12 1903 2 1957243 predicted 3.18753063169585 6.46434006448349 enhancer molregno 1957243 COc1ccc2N(CCCc2c1)c3nc(F)nc4[nH]cnc34 10795 4 1746389 predicted 4.29137718451878 3.34180314904081 inhibitor molregno 1746389 Nc1nc(\C=C\CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1 8011 3 1237284 predicted 4.45237090111815 3.62898650257477 inhibitor molregno 1237284 NC(Cc1ccc(F)cc1)c2csc(Nc3cnccn3)n2 7867 2 447316 predicted 3.314 5.27203080208354 enhancer molregno 447316 COc1ccccc1CC(=O)Nc2ccccc2F 3343 2 1037475 actual 4.88 2.00043451177402 inhibitor molregno 1037475 Cc1ccc2[nH]c(cc2c1)c3cccc(N)c3 3882 27 538510 predicted 4.73206169231174 2.17556871554099 inhibitor molregno 538510 Cc1ccc2[nH]c(cc2c1)c3ccccc3N 3882 3 1098676 predicted 4.30765384615385 2.57639811244297 inhibitor molregno 1098676 CN(C)c1ccc2c3ccccc3C(=NO)c2c1 7217 14 930655 actual 3 5.05217801166507 enhancer molregno 930655 CCOc1ccc2[nH]c(nc2c1)c3ccccc3 1422 27 894444 actual 3 5.2498774732166 enhancer molregno 894444 C1CN(CCO1)C2=Nc3cccc4cccc2c34 4892 9 168880 predicted 4.46425 3.04617047584192 inhibitor molregno 168880 Cc1c[nH]c(\C=C/2\C(=O)Nc3ccccc23)c1C 734 2 141293 predicted 4.46425 2.86484625336893 inhibitor molregno 141293 Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1C 734 2 849426 actual 5.937 2.00043451177402 inhibitor molregno 849426 Nc1ccc(CCc2oc3ccccc3n2)cc1 5652 18 1111020 actual 3 8.99995656838041 enhancer molregno 1111020 COCc1cc(C)nc(Oc2ccccc2)c1C#N 7359 3 331644 predicted 3.13643540705996 5.17758862542397 enhancer molregno 331644 COc1cccc(\C=C\C(=O)Nc2ccccn2)c1 2562 2 851992 actual 5.766 2.00043451177402 inhibitor molregno 851992 COc1ccc2nc(Nc3ccccc3OC)sc2c1 5322 24 1115988 actual 6.906 2.00043451177402 inhibitor molregno 1115988 COc1ccc(cc1)N2C(SCC2=O)c3ccncc3 3739 3 1746514 predicted 5.95250066962833 2.49217210414467 inhibitor molregno 1746514 COc1ccccc1N2C(SCC2=O)c3ccncc3 285 3 355998 predicted 3.62721364573901 5.26957009358256 enhancer molregno 355998 Nc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)O 2727 2 397394 actual 5.253 2.00043451177402 inhibitor molregno 397394 [O-][N+](=O)c1cccc(c1)C(=O)CCNc2ccccc2 3004 20 447342 predicted 4.28791569386763 2.48515142374211 inhibitor molregno 447342 Cn1cc(\C=C\C(=O)c2ccsc2)cc1\C=C\C(=O)NO 3344 2 2070503 predicted 3.21554816493371 6.04263937803572 enhancer molregno 2070503 COc1ccc2[nH]c(cc2c1)c3ccc(cc3)S(=O)(=O)N 7159 5 889182 predicted 4.283 2.84192885283392 inhibitor molregno 889182 COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C 4992 14 806076 actual 5.566 2.00043451177402 inhibitor molregno 806076 COC(=O)c1oc(CSc2nc3cc(C)ccc3[nH]2)cc1 4338 4 1326055 predicted 4.31712948693125 2.82580140976873 inhibitor molregno 1326055 COc1cccc(\C=N\Nc2ccccc2C(=O)O)c1O 5883 16 1978971 predicted 4.34179858545597 2.9215453801701 inhibitor molregno 1978971 Cc1ccc(cc1)c2cnc(C(=O)NCC(=O)O)c(O)c2 10987 4 233467 predicted 3.06839148149806 5.28862113049511 enhancer molregno 233467 Cc1[nH]c(nc1c2cccnc2)c3ccccc3N 198 2 1406961 predicted 4.95366033048928 2.68728973061348 inhibitor molregno 1406961 Cn1c(NC(=N)c2ccccc2)nc3ccccc13 8675 5 1406961 predicted 4.95366033048928 2.68728973061348 inhibitor molregno 1406961 Cn1c(NC(=N)c2ccccc2)nc3ccccc13 8675 5 427789 predicted 3.11151735072492 5.71923719407072 enhancer molregno 427789 C1Cc2c(cccc2c3cn[nH]c3)C1c4ncc[nH]4 3297 5 479286 predicted 3.01322387793122 5.02416909793761 enhancer molregno 479286 C1[C@H](Cn2ccnc12)c3ccccc3n4cccn4 3789 5 785940 predicted 6.097 2.00043451177402 inhibitor molregno 785940 Nc1ccc(cc1)c2cc(N)n(n2)c3ccccc3 5993 12 1779217 predicted 4.82167531310269 3.07200625379161 inhibitor molregno 1779217 Cl.NC1c2ccccc2c3ccc(cc13)C(=O)N=C(N)N 9871 3 1424473 predicted 3.05239074133087 5.21421278925457 enhancer molregno 1424473 Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1 8755 3 429514 predicted 4.39303063169585 2.922881510917 inhibitor molregno 429514 O=C(Nc1n[nH]c2cc(ccc12)c3ccc[nH]3)C4CC4 181 4 923516 actual 3 5.30756086282294 enhancer molregno 923516 O=C(Nc1ccc(NC(=O)c2ccccn2)cn1)C3CC3 5722 18 1616319 predicted 4.33065644631934 3.60436660951898 inhibitor molregno 1616319 CNC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)c3ccccc3 9474 2 1170306 predicted 3.24961135845984 5.24218085765594 enhancer molregno 1170306 CS(=O)(=O)c1ccc(cc1)c2ccc3c(N)nc(N)nc3c2 7586 5 879877 actual 6.769 2.00043451177402 inhibitor molregno 879877 Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2 5014 40 879877 actual 6.769 2.00043451177402 inhibitor molregno 879877 Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2 5014 40 879877 actual 6.769 2.00043451177402 inhibitor molregno 879877 Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2 5014 40 2055743 predicted 4.6635 3.49139880946493 inhibitor molregno 2055743 Cc1nc(cc2c3ccccc3[nH]c12)C(=O)NCC(=O)NO 7921 12 747926 predicted 4.28572434179054 3.10305869944793 inhibitor molregno 747926 COC(=O)Cc1c(C)nc2nc(nn2c1O)c3ccccc3 5439 7 1685607 actual 6.098 2.00043451177402 inhibitor molregno 1685607 Oc1cccc(\C=N\NC(=O)N\N=C\c2cccc(O)c2)c1 6698 8 1106228 predicted 4.75497718523608 2.57028605797903 inhibitor molregno 1106228 Oc1ccccc1C=NNC(=O)NN=Cc2ccccc2O 6698 10 855838 actual 3 5.17609125905568 enhancer molregno 855838 COc1ccccc1c2noc(CSc3nc(C)cc(O)n3)n2 5638 6 840046 actual 3 4.98262590393058 enhancer molregno 840046 CN(C(=O)C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1 6782 4 921371 predicted 5.48 2.00043451177402 inhibitor molregno 921371 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2 6362 10 1779493 predicted 3.12484941235771 4.98119955721107 enhancer molregno 1779493 CC(C)(NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)C(=O)O 9894 2 1348136 predicted 3.0851450650019 5.13288487469577 enhancer molregno 1348136 CCOC(=O)CSc1nnc(C)n1N2C(=O)c3ccccc3C2=O 8552 5 725911 actual 3 8.99995656838041 enhancer molregno 725911 NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1 5324 2 909812 predicted 3.03239096544254 5.09317489470699 enhancer molregno 909812 COc1ccc(NC(=Nc2ccc3c[nH]nc3c2)S)cc1 5397 10 1845157 predicted 3.30273003153825 5.41204313194583 enhancer molregno 1845157 NC(=O)C1CCCc2c1[nH]nc2c3nc4ccccc4s3 10081 3 541440 predicted 3.05333086641689 6.06759168671299 enhancer molregno 541440 CN(C)c1ccc(C=C2SC(=N)N(C2=O)c3nccs3)cc1 3959 3 587577 predicted 3.04029572529144 6.07004708628222 enhancer molregno 587577 CN(C)c1ccc(\C=C\2/SC(=N)N(C2=O)c3nccs3)cc1 3959 4 882510 actual 3 8.99995656838041 enhancer molregno 882510 Cc1ccc(NC(=Nc2ccc3c[nH]nc3c2)S)cc1 5397 11 596720 predicted 4.43275 2.68681581534811 inhibitor molregno 596720 Cc1ccsc1\C=N\n2cc(nc2N)c3ccccc3 1935 2 845498 actual 8.337 2.00043451177402 inhibitor molregno 845498 Nc1sc(cc1c2nnc(S)n2CC=C)c3ccccc3 6162 8 777412 actual 5.415 2.00043451177402 inhibitor molregno 777412 C(Cc1c[nH]c2ccccc12)Nc3[nH]cnc4ncnc34 5114 25 74444 predicted 3.17041013808884 5.36447326004437 enhancer molregno 74444 CCN1c2ncccc2c3nncn3c4c(C)ccnc14 219 2 75029 predicted 3.27997116822017 5.65486339454634 enhancer molregno 75029 CCN1c2ncccc2c3nnc(C)n3c4cccnc14 1088 2 1991708 predicted 4.52125 3.10255310723814 inhibitor molregno 1991708 Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCC(=O)O)ncc23 11152 2 923032 actual 3 5.10473535052001 enhancer molregno 923032 NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N 6427 5 923032 actual 3 5.10473535052001 enhancer molregno 923032 NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N 6427 5 923032 actual 3 5.10473535052001 enhancer molregno 923032 NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N 6427 5 2014093 predicted 4.33425 3.27271652083481 inhibitor molregno 2014093 C(Cc1cnc[nH]1)Nc2[nH]ncc2c3nc4ccccc4s3 11034 4 1001556 predicted 4.3864837453751 2.59653207842221 inhibitor molregno 1001556 Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1 5303 7 1622931 predicted 4.60158341830496 2.67817041003019 inhibitor molregno 1622931 Cc1ccc(cc1C)c2ccc(O)c(c2)C(=O)O 1632 2 1780113 predicted 4.3495 3.30977499950351 inhibitor molregno 1780113 Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1 9905 2 423041 predicted 4.63570185313501 2.74315163503857 inhibitor molregno 423041 O[C@@H](Cc1ccc(O)cc1)C(=O)c2ccc(O)cc2O 3162 2 167575 predicted 4.5445522328827 2.05854100254976 inhibitor molregno 167575 OC(=O)c1cc(CCc2cc(O)ccc2O)ccc1O 1321 3 167581 predicted 4.52208304379282 2.45976458774207 inhibitor molregno 167581 OC(=O)c1cc(CCc2ccc(O)c(O)c2)ccc1O 1321 3 1302368 predicted 3.17732770941856 5.0557291189018 enhancer molregno 1302368 CC1(O)CC2=C(CC1O)C(=O)c3c(O)ccc(O)c3C2=O 8188 5 1343917 predicted 3.01322684902717 5.4693837760802 enhancer molregno 1343917 COc1ccc(C(=O)OCC2=CC(=O)C(=CO2)O)c(OC)c1 8526 2 1010119 actual 5.769 2.00043451177402 inhibitor molregno 1010119 BrC1CCc2c(sc3N=C4CCCCCN4C(=O)c23)C1=O 4566 36 1045517 predicted 3.13897239094076 5.69332277783476 enhancer molregno 1045517 Cc1n[nH]c(O)c1C(c2ccc(Br)cc2)c3c(C)n[nH]c3O 6327 8 1512694 predicted 5.001375 3.01504105560221 inhibitor molregno 1512694 Cc1cc(C)c(Nc2cc(Cl)cc(Cl)c2)c(C)c1 1498 2 2087067 predicted 7.78 3.01504105560221 inhibitor molregno 2087067 Cc1cc(C)c(Nc2ccc(Cl)c(Cl)c2)c(C)c1 1498 2 552175 predicted 3.15777573016202 5.07007347134059 enhancer molregno 552175 Cl.CCc1cccc(NC(=N)Nc2ccc(Cl)cc2Cl)c1 828 9 547455 predicted 3.06166808333535 5.07007347134059 enhancer molregno 547455 Cl.CCc1cccc(NC(=N)Nc2cc(Cl)ccc2Cl)c1 828 9 547521 predicted 3.06166808333535 5.07007347134059 enhancer molregno 547521 Cl.CCc1cccc(NC(=N)Nc2cccc(Cl)c2Cl)c1 828 9 2090430 predicted 4.4575 3.15202339693521 inhibitor molregno 2090430 OC1(N(C2CCCC2)C(=O)C=C1Cl)c3ccc(Cl)cc3 11642 2 608178 predicted 4.79731430298581 4.00020546300587 inhibitor molregno 608178 NC(=O)N\N=C\c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c3cc(Cl)c(Cl)cc13 2441 2 1020630 actual 3 5.72015930340596 enhancer molregno 1020630 CCC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 6456 5 2087071 predicted 7.78 2.7640584821951 inhibitor molregno 2087071 Cc1cc(C)c(Nc2cc(F)cc(Cl)c2)c(C)c1 1498 2 2087072 predicted 7.78 2.7640584821951 inhibitor molregno 2087072 Cc1cc(C)c(Nc2ccc(Cl)c(F)c2)c(C)c1 1498 2 2087073 predicted 5.14925033481416 2.7640584821951 inhibitor molregno 2087073 Cc1cc(C)c(Nc2ccc(F)c(Cl)c2)c(C)c1 1498 2 792128 actual 3 8.99995656838041 enhancer molregno 792128 [O-][n+]1cc(c2ccc(Cl)cc2)[n+]([O-])c3CCCCCc13 5103 5 1748528 predicted 3.17622940792716 5.19906994301167 enhancer molregno 1748528 Clc1ccc(cc1)C2=CC(=O)NC(=N2)NN=C3CCCC3 9750 2 346308 predicted 3.00841866086859 5.06639532668695 enhancer molregno 346308 CC(=O)NCCc1nn(C)c2N(O)c3ccc(Cl)cc3C(=O)c12 2666 4 2087069 predicted 5.14925033481416 3.0158935188287 inhibitor molregno 2087069 Cc1cc(C)c(Nc2cc(F)cc(F)c2)c(C)c1 1498 2 2087070 predicted 5.14925033481416 2.58569054701041 inhibitor molregno 2087070 Cc1cc(C)c(Nc2ccc(F)c(F)c2)c(C)c1 1498 2 1748514 predicted 3.6179837453751 5.22729722197253 enhancer molregno 1748514 CC1CC\C(=N\Nc2nc(cs2)c3ccc(F)cc3F)\C1 8527 3 1262227 predicted 3.19359049265265 5.32763668469635 enhancer molregno 1262227 CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(F)c(F)c34 7942 2 699160 predicted 4.37428714284066 3.27164416722367 inhibitor molregno 699160 C[C@H](CS(=O)(=O)C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12 7493 6 2025912 predicted 4.33425 3.04641386714646 inhibitor molregno 2025912 CN1CC[C@H](C1)NC(=O)c2ccc(cc2)c3noc(n3)C(F)(F)F 11179 4 2025840 predicted 4.33425 2.32777686382339 inhibitor molregno 2025840 FC(F)(F)c1onc(n1)c2ccc(cc2)C(=O)NC3CCCNC3 11179 4 627760 predicted 3.18289699229288 5.0485212570938 enhancer molregno 627760 CC1(C)N(CCS(=O)(=O)N)C(=S)N(C1=O)c2ccc(C#N)c(c2)C(F)(F)F 4369 2 2009178 predicted 4.38275 3.60711264425769 inhibitor molregno 2009178 CNc1nc(Nc2ccc(cc2OC)c3nnn(C)n3)ncc1C(F)(F)F 11105 2 1789052 predicted 4.51344515792396 2.89475158373317 inhibitor molregno 1789052 N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc2cc(F)c(F)cc2F 9954 9 396350 predicted 4.98460602492206 2.74373543339636 inhibitor molregno 396350 NC(=O)C1=CN(CC(O)CO)C(=O)C=C1Nc2ccc(I)cc2F 2951 3 1234583 actual 3 5.12240640009291 enhancer molregno 1234583 CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cc2ccsc2 7753 2 827251 actual 3 5.12240640009291 enhancer molregno 827251 COc1ccc(N=C(S)Nc2ccc(F)cc2)c(OC)c1 6757 3 1365973 predicted 3.03316166738934 5.48931329621145 enhancer molregno 1365973 CN1C(=O)N(C)c2nc(COc3cccc(F)c3)n(C)c2C1=O 936 3 1365979 predicted 3.06632333477867 5.48931329621145 enhancer molregno 1365979 CN1C(=O)N(C)c2nc(COc3ccc(F)cc3)n(C)c2C1=O 936 3 1986598 predicted 4.52125 3.11062306643086 inhibitor molregno 1986598 C[C@@H](Oc1cc(I)cc2ncccc12)[C@H]3CNC(=O)C3 10953 2 104647 predicted 4.29064468539116 3.01511044435615 inhibitor molregno 104647 Cc1nc(C)c(COC(=O)c2ccccc2I)nc1C 661 2 807910 actual 5.163 2.00043451177402 inhibitor molregno 807910 Cc1ccc2[nH]c(NCc3ccccc3)nc2c1 1296 18 979284 predicted 4.70425520661534 2.15762179068199 inhibitor molregno 979284 Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1 4129 10 979284 predicted 4.70425520661534 2.15762179068199 inhibitor molregno 979284 Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1 4129 10 979284 predicted 4.70425520661534 2.15762179068199 inhibitor molregno 979284 Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1 4129 10 1201402 predicted 3.24565647598264 5.52463398609016 enhancer molregno 1201402 Cc1cccc(c1)c2occ(Cn3ccnc3C)n2 7688 2 1759534 predicted 3.04360602492206 5.87267429224707 enhancer molregno 1759534 Nc1cccc(Nc2ccc3NC(=O)CCc3c2)c1 5662 2 1728562 predicted 4.53525 3.16758639150638 inhibitor molregno 1728562 NC(=O)c1ccc2Nc3ccc(N)cc3CCc2c1 9584 3 399340 predicted 4.53576022600963 4.42228887172922 both chemblDrug TACEDINALINE CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N 3049 18 1014605 predicted 4.46194278445922 2.66772499123735 inhibitor molregno 1014605 CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O 6264 5 1491020 predicted 4.99816166738934 2.59594890790048 inhibitor molregno 1491020 C\C(=N\NC(=O)Nc1ccccc1)\c2cccc(O)c2 4430 2 933600 actual 7.822 2.00043451177402 inhibitor molregno 933600 CC1(NN(C(=O)N1)c2ccccc2)c3ccc(O)cc3 5620 10 928348 predicted 5.41675016740708 3.27481267788235 inhibitor molregno 928348 CNC(=O)Nc1ccccc1C(=O)Nc2ccccc2 5518 3 1310320 predicted 4.91440278911113 2.39485129814473 inhibitor molregno 1310320 CC(C)OC1=NNC(=O)C1=Cc2c[nH]c3ccccc23 8462 42 866369 predicted 5.63630769230769 2.17973201025243 inhibitor molregno 866369 CN(C)S(=O)(=O)c1cccc(c1)c2cn3ccccc3n2 5274 9 726123 actual 5.688 2.00043451177402 inhibitor molregno 726123 CN(C)S(=O)(=O)c1ccc(cc1)c2cn3ccccc3n2 5274 14 332913 predicted 4.29570193312881 2.71950361495419 inhibitor molregno 332913 CNc1ccc2ccn(c2c1)S(=O)(=O)c3ccc(N)cc3 2568 2 333026 predicted 4.33976499761348 2.71950361495419 inhibitor molregno 333026 CNc1cccc2c1ccn2S(=O)(=O)c3ccc(N)cc3 2568 2 723715 actual 3 5.17609125905568 enhancer molregno 723715 COc1ccc(cc1)C2=NN(C(C2)c3occc3)C(=N)S 5428 15 629792 predicted 4.69975 3.44583483576067 inhibitor molregno 629792 COc1ccc(cc1)c2oc(nn2)c3nc(cs3)C(C)C 4353 4 277497 predicted 3.61033404166768 5.06671947960223 enhancer molregno 277497 CN(C)c1ccc(NC(=O)c2ccc(nc2)C(=O)O)cc1 1635 2 776976 actual 3 5.0871501757189 enhancer molregno 776976 COc1ccc(cc1C)S(=O)(=O)Nc2ccc3c[nH]nc3c2 7290 5 723405 actual 5.437 2.00043451177402 inhibitor molregno 723405 COc1cccc(c1OC)c2nnc(S)n2Cc3occc3 6077 8 145975 predicted 4.40224564828263 3.6971959404621 inhibitor molregno 145975 COC(=O)CCCOc1ccc2[nH]c3nc(O)nc3cc2c1 2025 6 980143 actual 3 5.28806501849961 enhancer molregno 980143 COc1ccc(OC)c(NC(=O)C2=CN=C3SCCN3C2=O)c1 6420 10 1332041 predicted 3.22821245607027 5.0060827517077 enhancer molregno 1332041 CCOC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccc(cc2)S(=O)(=O)N 8481 7 1589735 predicted 3.22821245607027 5.26491264302571 enhancer molregno 1589735 CCOC(=O)C1=CN=C(NC1=O)SCC(=O)c2cccc(c2)S(=O)(=O)N 8481 7 804282 actual 5.437 2.00043451177402 inhibitor molregno 804282 CCc1cc(cs1)c2nnc(S)n2c3cccc(C)c3 5423 18 619773 predicted 4.52536375162601 2.35471930205873 inhibitor molregno 619773 COc1ccc(cc1)N(C)c2nc(C)nc3nccnc23 3424 2 1699097 predicted 4.5433114582518 2.66406399536726 inhibitor molregno 1699097 Cc1cc([nH]n1)C(=O)N\N=C\c2c(C)[nH]c3ccccc23 6190 5 287136 predicted 4.43707604813624 2.3989114535302 inhibitor molregno 287136 Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1 702 3 1262472 predicted 3.07784270725055 5.24860970868179 enhancer molregno 1262472 Nc1nc(N2C[C@@H]3C[C@H]2CN3)c4oc5ccccc5c4n1 7944 2 179073 predicted 4.2853079540048 2.80937113741532 inhibitor molregno 179073 Cc1nn(C)c2ncc(C(=O)N)c(Nc3cccc(O)c3)c12 578 6 881524 actual 3 5.03476210625921 enhancer molregno 881524 Cc1onc(NC(=O)CN2N=Nc3sc4CCCCc4c3C2=O)c1 4566 3 986527 actual 6.008 2.00043451177402 inhibitor molregno 986527 COc1cccc(c1)c2noc(Cn3nc(C)c(c3C)[N+](=O)[O-])n2 6702 17 466771 predicted 3.04511401611453 5.72202324877576 enhancer molregno 466771 NS(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)N)cc2)n3cncn3 3732 4 466874 predicted 3.04511401611453 6.29291456289091 enhancer molregno 466874 NS(=O)(=O)Oc1cccc(c1)C(c2cccc(OS(=O)(=O)N)c2)n3cncn3 3732 3 936577 predicted 4.72412405230954 3.41754797506971 inhibitor molregno 936577 CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4cccs4 4713 16 753902 actual 6.69 2.00043451177402 inhibitor molregno 753902 CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1 4687 17 1522757 predicted 4.35957915756572 4.07006773231083 inhibitor molregno 1522757 CC(C)Nc1c(nnc2cc(ccc12)c3cnsc3)C(=O)N 9103 2 1302293 actual 6.097 2.00043451177402 inhibitor molregno 1302293 CN(C)\C=N\c1nnc(Sc2cc(C)nc3ccccc23)s1 5992 20 551612 predicted 4.76564270521888 4.79393498915637 both molregno 551612 Cl.Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23 1273 3 168476 predicted 4.78325916308203 4.84519661279732 inhibitor molregno 168476 Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23 1273 2 1618939 predicted 4.33425 3.03004994550112 inhibitor molregno 1618939 NCc1noc(n1)c2c3ccccc3nn2CCn4ccnc4 6018 4 1178516 predicted 4.87531616237 3.58160580906401 inhibitor molregno 1178516 CN(C)c1ccc(cc1)c2oc(Nc3ncc(cn3)C(=O)NO)nn2 7666 3 1172059 predicted 4.53425 3.08199997489804 inhibitor molregno 1172059 Cl.NC1CCc2ccc3ccccc3c2CC1=O 7617 2 1172060 predicted 4.53425 3.08199997489804 inhibitor molregno 1172060 Cl.NC1CCc2c(CC1=O)ccc3ccccc23 7617 2 2051524 predicted 4.36302169779922 2.79249701179296 inhibitor molregno 2051524 COc1ccc(\C=C\c2cccc(N)c2)cc1 11349 3 2078622 predicted 4.46070710890232 3.36536583989269 inhibitor molregno 2078622 C\C(=C/c1oc(cc1)c2ccc(C)cc2)\C(=O)N 11496 4 87157 predicted 4.54761111204365 3.43601067259403 inhibitor molregno 87157 Oc1ccc(cc1)C2CCc3cc(O)ccc3N2 277 3 768901 actual 3 5.32735893438633 enhancer molregno 768901 O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34 4657 32 1349763 predicted 4.347 2.3121651745625 inhibitor molregno 1349763 COc1ccc(C(=O)O)c(Nc2ccc(C)cc2)c1 450 3 1349756 predicted 4.4469375 2.3121651745625 inhibitor molregno 1349756 COc1ccc(C(=O)O)c(Nc2cccc(C)c2)c1 450 3 1171135 predicted 3.175882740811 5.03404658855337 enhancer molregno 1171135 CC(=O)NC(CC(=O)c1ccccc1)c2occc2 7597 2 1112028 actual 3 5.65854134728041 enhancer molregno 1112028 Cc1ccc(cc1)S(=O)(=O)n2ccc3C(=O)CCCc23 7235 5 2078634 predicted 3 5.37015229494888 enhancer molregno 2078634 C\C(=C/c1cc(cs1)c2ccc(cc2)S(=O)(=O)C)\C(=O)N 11497 4 1023742 actual 3 5.06963592814139 enhancer molregno 1023742 COC1=C(N2CCOCC2)C(=O)c3ccccc3C1=O 5974 10 946840 predicted 3.21138013767675 5.17355399133378 enhancer molregno 946840 OC(=O)CCc1ccc(c2ccccc2)n1CC(=O)O 3374 9 1683754 predicted 3.00379489666898 6.15542782273761 enhancer molregno 1683754 COc1ccc(cc1)S(=O)(=O)\N=C/2\C=CC(=O)C(=C2C)C 6081 20 928631 actual 3 6.50965047954658 enhancer molregno 928631 COc1ccc(cc1)S(=O)(=O)N=C2C=C(C)C(=O)C(=C2)C 6081 13 1332850 predicted 4.81669882015314 3.17464282566408 inhibitor molregno 1332850 COc1ccc(C(=O)NCc2ccc(O)cc2O)c(O)c1 8470 3 1700947 actual 6.397 2.00043451177402 inhibitor molregno 1700947 COc1cc(\C=N\O)ccc1OS(=O)(=O)c2ccc(C)cc2 7291 2 1623366 predicted 4.0535646631799 5.24557125861076 enhancer molregno 1623366 NC(=O)CSC(c1ccccc1)c2ccccc2 9494 3 2087188 predicted 5.14925033481416 3.08765569382463 inhibitor molregno 2087188 Cc1cc(C)c(Nc2cccc(Br)c2)c(C)c1 1498 2 2087189 predicted 5.14925033481416 3.26687609223581 inhibitor molregno 2087189 Cc1cc(C)c(Nc2ccc(Br)cc2)c(C)c1 1498 2 1698300 actual 6.383 2.00043451177402 inhibitor molregno 1698300 CC(=O)N\N=C\c1cc(C)n(c1C)c2ccc(Br)cc2 7304 6 1697788 actual 4.474 2.00043451177402 inhibitor molregno 1697788 CN(C)c1ccc(\C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1 5009 9 1963432 predicted 4.32520031053303 2.29737158569551 inhibitor molregno 1963432 CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1 10826 2 1463253 predicted 4.31359797677964 3.71851629097299 inhibitor molregno 1463253 CCc1cc(C2=NC(CO2)c3ccc(Cl)cc3)n(C)n1 8885 5 346060 predicted 4.47796940252115 3.06564365309895 inhibitor molregno 346060 Cn1nc(c2C(=O)c3cc(Cl)ccc3N(O)c12)C(C)(C)C 2667 2 2086465 predicted 5.14085728036914 3.05193326771401 inhibitor molregno 2086465 Clc1cccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)c1 11574 7 2086469 predicted 5.14307874791657 3.09048629467364 inhibitor molregno 2086469 Clc1ccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)cc1 11574 7 2086461 predicted 5.12935694555498 3.05193326771401 inhibitor molregno 2086461 Clc1ccccc1CN2C(=O)CS/C/2=N\N=C3CCCC3 11574 7 1262217 predicted 3.19359049265265 5.21722149557117 enhancer molregno 1262217 CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4cccc(Cl)c34 7942 2 814419 predicted 4.48842021579313 3.89290585038173 inhibitor molregno 814419 CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(O)n2n1 6688 2 890702 predicted 4.321 3.34404113542066 inhibitor molregno 890702 CC(C)(C)c1cc([nH]n1)c2nnc(S)n2c3ccc(Cl)cc3 5899 12 2090429 predicted 4.3605 3.04298506241595 inhibitor molregno 2090429 OC1(N(C2CCCC2)C(=O)C=C1Cl)c3ccccc3 11642 2 1688285 actual 3 5.15806815492241 enhancer molregno 1688285 CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 5467 33 1113855 actual 3 5.95424250943933 enhancer molregno 1113855 CCOc1ccc2nc(NC(NC(=O)C)(C(=O)OC)C(F)(F)F)sc2c1 7363 2 2087190 predicted 5.14925033481416 3.42073208045729 inhibitor molregno 2087190 Cc1cc(C)c(Nc2cccc(F)c2)c(C)c1 1498 2 2086375 predicted 4.64823547660195 3.5891229205377 inhibitor molregno 2086375 Fc1cccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)c1 11574 7 2086457 predicted 4.64823547660195 3.78626250567441 inhibitor molregno 2086457 Fc1ccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)cc1 11574 7 2086371 predicted 4.64449783923932 3.65866021794583 inhibitor molregno 2086371 Fc1ccccc1CN2C(=O)CS/C/2=N\N=C3CCCC3 11574 7 1262218 predicted 4.28134049265265 4.59584801836934 both molregno 1262218 CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4cccc(F)c34 7942 2 1262222 predicted 4.28134049265265 4.59584801836934 inhibitor molregno 1262222 CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(F)cc34 7942 2 996052 actual 5.677 2.00043451177402 inhibitor molregno 996052 CC(C)(C)c1cc([nH]n1)c2nnc(S)n2c3ccccc3F 5899 9 1385939 predicted 3 5.00323009233379 enhancer molregno 1385939 OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc12 1691 4 985762 predicted 3.17550188727898 5.43282122103642 enhancer molregno 985762 OC(=O)C(=O)O.C(Cc1c[nH]c2ccccc12)NCc3occc3 6666 4 1296748 actual 5.786 2.00043451177402 inhibitor molregno 1296748 CN(C)c1ccc(cc1)\C(=N/O)\c2ccccc2 5977 11 753959 predicted 6.7 2.00043451177402 inhibitor molregno 753959 Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C 4797 11 753959 predicted 6.7 2.00043451177402 inhibitor molregno 753959 Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C 4797 11 753959 predicted 6.7 2.00043451177402 inhibitor molregno 753959 Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C 4797 11 981971 actual 5.77 2.00043451177402 inhibitor molregno 981971 Cc1ccc(NC(=O)N\C=C\c2occc2)cc1C 4754 19 951335 actual 5.726 2.00043451177402 inhibitor molregno 951335 CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1 5117 21 649977 predicted 5.65975 4.32941090897533 inhibitor molregno 649977 CN(C)c1cccc(OC(=O)Nc2ccccc2)c1 4457 3 724636 actual 3 5.14017870316504 enhancer molregno 724636 CCn1cc(\C=C\C(=O)c2ccc(O)cc2)c(C)n1 5431 13 832237 predicted 3.06366847500585 5.0968887792379 enhancer molregno 832237 Cn1cccc1C(=O)NCC2COc3ccccc3O2 6025 7 949158 actual 3 5.01737409606942 enhancer molregno 949158 COc1cc2CCN3COCC(=C3c2cc1OC)C#N 5401 17 2091479 predicted 4.50565371253886 3.01771648693587 inhibitor molregno 2091479 CC(C)OC1(SC=C(C)N2C(=O)ON=C12)c3ccccc3 2489 4 1033337 actual 5.358 2.00043451177402 inhibitor molregno 1033337 COc1ccccc1Nc2nc(cs2)C3(C)CCC(=O)O3 6518 8 969665 actual 3 5.47712125471966 enhancer molregno 969665 CCOC(=O)C(=O)Nc1nc(c(CC)s1)c2ccccc2 6308 2 1084931 predicted 4.41014332933564 3.02840734818503 inhibitor molregno 1084931 Cc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(cc2C)[N+](=O)[O-] 4878 3 726577 actual 4.896 2.00043451177402 inhibitor molregno 726577 COc1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(OC)cc2 6593 3 725129 actual 6.865 2.00043451177402 inhibitor molregno 725129 CCCNC(=O)c1cc2c3ccccc3n(C)c2s1 5339 14 807457 actual 3 6.69019608002852 enhancer molregno 807457 O=C(NCc1cccnc1)c2csc3CCCCc23 2921 6 1153637 predicted 3.06186921534969 5.02841008266336 enhancer drug TOLONIUM CHLORIDE [Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1 3844 65 774260 actual 3 5.0871501757189 enhancer molregno 774260 Cc1cc(C)n2nc3nc4CCCCc4cc3c2n1 4732 18 1163577 predicted 3.052062681485 5.23627098994033 enhancer molregno 1163577 Cc1[nH]c2ccccc2c1c3ccnc(NCCO)n3 7540 2 1289178 predicted 3.58399733198032 5.40724806154305 enhancer molregno 1289178 Cc1n[nH]c2ccc(cc12)c3cncc(OCCN)c3 8458 54 1308946 actual 4.45 2.00043451177402 inhibitor molregno 1308946 CN(C)c1ccc(\C=N\NC(=O)c2ccccn2)cc1 5615 21 113788 predicted 4.339 3.6555246455641 inhibitor molregno 113788 CCN1c2ncccc2N(C)C(=O)c3ccc(C)nc13 1075 2 700486 predicted 4.35470291411401 3.07078084639443 inhibitor molregno 700486 CC(C)n1cc(c2cccc(O)c2)c3c(N)ncnc13 4535 6 2039973 predicted 4.4658269203355 3.12330083311248 inhibitor molregno 2039973 Oc1ccc2[nH]c3ncnc(N4CCCCC4)c3c2c1 11295 2 967030 actual 4.771 2.00043451177402 inhibitor molregno 967030 O=C(NN=C1CCCC1)c2cc([nH]n2)c3ccccc3 5684 4 2040289 predicted 4.48750580367635 2.86134287935425 inhibitor molregno 2040289 Cl.OC1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23 11297 2 1606000 predicted 4.37012583758303 3.50153850378082 inhibitor molregno 1606000 Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N 9414 2 1606000 predicted 4.37012583758303 3.50153850378082 inhibitor molregno 1606000 Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N 9414 2 1606000 predicted 4.37012583758303 3.50153850378082 inhibitor molregno 1606000 Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N 9414 2 1680570 actual 3 6.69019608002852 enhancer molregno 1680570 CN(\N=C\C=C\c1ccccc1)C2=CC(=O)N(C)C(=O)N2 5463 10 613486 predicted 4.40693369300393 2.57703039965017 inhibitor molregno 613486 Cc1cc(O)ccc1NC(=O)c2cc(NC3CC3)ncn2 4266 2 2040272 predicted 4.5404965144459 3.39420382986585 inhibitor molregno 2040272 OC1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23 11297 2 2040312 predicted 4.5404965144459 3.39420382986585 inhibitor molregno 2040312 O[C@@H]1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23 11297 2 902626 actual 3 5.10473535052001 enhancer molregno 902626 COc1ccc(OC)c(Nc2nc(cs2)c3sc(N)nc3C)c1 6152 22 324162 predicted 4.7204803813392 2.58010004906111 inhibitor molregno 324162 COc1cc(\C=N\NC(=O)c2cc([nH]n2)C3CC3)ccc1O 2516 4 46072 predicted 4.6605 3.62987650216661 inhibitor molregno 46072 CCCN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccc(O)cc3 463 4 1760802 predicted 3.2263827785499 5.18261772404189 enhancer molregno 1760802 CCOC(=O)C1C(N=C(NC(=O)C)NC1=O)c2ccccc2[N+](=O)[O-] 9823 2 2053091 predicted 3.25213028919892 5.13658500377916 enhancer molregno 2053091 [O-][N+](=O)c1oc(CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])cc1 6165 4 600932 predicted 4.72067228528791 3.40694419989477 inhibitor molregno 600932 Cc1cccc(C)c1Sc2oc3nc(N)nc(N)c3c2C 1996 4 969328 predicted 3.8774950598321 5.60627978521695 enhancer molregno 969328 CC(C)Sc1nc(O)c2cnn(c3ccc(C)cc3)c2n1 6244 2 577439 predicted 4.63645 3.11474128662656 inhibitor molregno 577439 N#Cc1nc(NC2CCCC2)nc(Nc3ccccc3)n1 3900 3 2039925 predicted 4.56217535913891 2.00043451177402 inhibitor molregno 2039925 Cl.Cl.NC1CCN(C1)c2ncnc3[nH]c4ccc(cc4c23)C(=O)N 11294 2 2014523 predicted 4.54971968632009 3.62419265638373 inhibitor molregno 2014523 COc1nc(CO)ncc1c2cc3nc(N)nc(N)c3cc2C 11288 2 1682528 predicted 5.394 2.68698730272313 inhibitor molregno 1682528 COc1ccc(\C=N\n2c(S)nnc2c3cc(C)[nH]n3)cc1OC 6313 6 1681279 actual 5.394 2.00043451177402 inhibitor molregno 1681279 COc1cccc(\C=N\n2c(S)nnc2c3cc(C)[nH]n3)c1OC 6313 5 195032 predicted 4.31125 3.93107288468474 inhibitor molregno 195032 Nc1nc(N)c2CC(CNc3ccc(cc3)C(=O)O)C(=O)Nc2n1 1362 2 1140573 predicted 4.290125 3.05362423702236 inhibitor molregno 1140573 Cc1cc(C)c2c(N)c(sc2n1)C(=O)N\N=C\c3cncn3C 7457 2 691275 predicted 3.55166666666667 6.29700737451562 enhancer molregno 691275 COC1=CC(=O)C2C(C1=O)C3=C(CC(C)O3)C(=C2O)C 4512 3 1004401 actual 5.691 2.00043451177402 inhibitor molregno 1004401 Brc1oc(CN2CCN(CC2)c3ccccc3)cc1 6774 7 754981 predicted 6.128 2.00043451177402 inhibitor molregno 754981 CCN(CC)c1ccc(NC(=O)c2oc(Br)cc2)cc1 5314 26 861648 predicted 4.419 2.37808918294897 inhibitor drug CLIMBAZOLE CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 4756 6 497829 predicted 3.05116327764749 5.08546369258037 enhancer molregno 497829 CN(C)C(=O)N(Cc1occc1)Cc2cc(Cl)ccc2O 3556 3 894885 actual 3 4.98262590393058 enhancer molregno 894885 [O-][N+](=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)c(Cl)c1 6504 7 192896 predicted 4.62647488115812 2.80114559169218 inhibitor molregno 192896 Clc1ccccc1Cc2nc(NC(=O)NN3CCOCC3)cs2 1610 3 1205536 predicted 4.31621968632009 3.00544976053581 inhibitor molregno 1205536 CC(C)C(N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 7879 7 1567826 predicted 4.5532261159038 3.11532902423783 inhibitor molregno 1567826 Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1c2ccc(N)nc2 9246 17 995026 actual 3 5 enhancer molregno 995026 Fc1cnc(nc1NCc2ccccc2)N3CCOCC3 5517 6 924522 actual 5.441 2.00043451177402 inhibitor molregno 924522 [Br-].CCc1ccc(cc1)c2csc3N(CC[n+]23)C(=O)C 5649 19 243292 predicted 6.19675 3.0404797040309 inhibitor molregno 243292 CC(C)NC(=O)c1[nH]c2cccc3C(=O)NCCc1c23 1215 2 630458 predicted 4.43378519325023 3.16138939577282 inhibitor molregno 630458 COC(=O)c1cc2c(N)c3CCCCc3nc2nc1C 4400 4 412019 predicted 4.48392602890676 4.41864946203496 inhibitor molregno 412019 CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)N(C)C 3119 2 988684 actual 6.143 2.00043451177402 inhibitor molregno 988684 Nc1ccc(cc1)N2CCN(CC2)C(=O)c3occc3 4936 16 203411 predicted 4.477 2.97278055973882 inhibitor molregno 203411 OC1CCN(CC1)c2ccc(nn2)c3ccc(O)cc3 592 2 1696834 actual 3 5.21260809288144 enhancer molregno 1696834 C\C(=N\NS(=O)(=O)c1ccc(C)c(C)c1)\c2ccncc2 6974 3 965528 predicted 4.35043085052513 4.5114546439217 inhibitor molregno 965528 Cc1cc(C)c(cc1C)C(=O)CSc2nnc(C)c(O)n2 4821 4 1699281 actual 6.316 2.00043451177402 inhibitor molregno 1699281 COc1ccc(\C=N\Nc2ccccn2)c(OC)c1OC 4850 17 2078303 predicted 4.48121787945391 2.62083826831375 inhibitor molregno 2078303 CC(C)OC(=O)C1=C(C)Nc2nccn2C1c3occc3 11486 2 1020941 predicted 3.05467465790119 5.06252579991706 enhancer molregno 1020941 Cc1ccc(C(=O)Cn2nc(C)c(c2C)[N+](=O)[O-])c(C)c1 5920 5 750551 actual 3 5.28806501849961 enhancer molregno 750551 CN(C)CCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23 6873 3 262404 predicted 3 5.16864709718131 enhancer molregno 262404 O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C3(C1)SCCS3 1562 2 1685208 actual 6.08 2.00043451177402 inhibitor molregno 1685208 COc1ccc(c(OC)c1)S(=O)(=O)N\N=C(\C)/c2ccncc2 7303 3 176851 predicted 5.003 2.83969517374167 inhibitor molregno 176851 Cc1ccc(cc1)C(=O)NC(=N)NCCc2cccs2 2002 3 918471 actual 3 5.12240640009291 enhancer molregno 918471 Cc1ccc(N=C(S)Nc2ncccc2C)c(C)c1 5892 15 1585160 predicted 3.03367464347437 4.98189428012161 enhancer molregno 1585160 CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23 9349 2 2089648 predicted 4.37247443181818 3.3105443734076 inhibitor molregno 2089648 CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23 11604 12 2090747 predicted 3.02244976231624 5.2814731806688 enhancer molregno 2090747 CN[C@H]1CCN(C1)c2nc(N)nc3c2oc4ccccc34 7942 2 1262216 predicted 3.02244976231624 5.2814731806688 enhancer molregno 1262216 CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccccc34 7942 2 240820 predicted 4.953 3.59074896007244 inhibitor molregno 240820 CCN1c2nc(NC)ccc2N(C)C(=O)c3cccnc13 1075 2 1303026 predicted 3.06942535913891 5.5315660410686 enhancer molregno 1303026 Br.NC(=O)\N=C\1/NCCC(=O)N1CCc2c[nH]c3ccccc23 8230 2 2085318 predicted 3.18753063169585 5.09620209227233 enhancer molregno 2085318 O=S(=O)(N1CCCC(Cn2ccnc2)C1)c3ccc4nsnc4c3 11570 2 2085317 predicted 3.18753063169585 5.09620209227233 enhancer molregno 2085317 O=S(=O)(N1CCCC(Cn2ccnc2)C1)c3cccc4nsnc34 11570 2 939040 predicted 3.18835469673687 5.40787609259656 enhancer molregno 939040 CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C)cc3)c(O)n2n1 6688 2 1169819 predicted 3.07619249292647 5.47073348312731 enhancer molregno 1169819 Nc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ccc[nH]4 67 12 1623507 predicted 4.31972334135642 2.80370592265445 inhibitor molregno 1623507 Nc1nc(N)c2c(cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c4ccsc4 67 8 810017 predicted 3.03187893946736 5.35339767092399 enhancer molregno 810017 CCOC(=O)c1c2CCCCc2sc1NC(=O)Cn3cnc(n3)[N+](=O)[O-] 4953 8 988856 actual 3 5.10473535052001 enhancer molregno 988856 COC(=O)c1c2CCC(C)Cc2sc1NC(=O)Cn3cnc(n3)[N+](=O)[O-] 4953 17 2031346 predicted 5.15443369300393 3.13868686301734 inhibitor molregno 2031346 CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3cnc(C)s3 10904 2 489493 predicted 4.543685884818 3.29424790387574 inhibitor molregno 489493 CCCc1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13 2927 6 489750 predicted 4.847810884818 3.10648228264456 inhibitor molregno 489750 CC(C)c1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13 2927 6 1520659 predicted 3.17310978429427 4.99667748464564 enhancer molregno 1520659 Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1 9084 3 650171 predicted 4.45390722323356 3.05200897110001 inhibitor molregno 650171 NS(=O)(=O)c1ccc(Nc2nc(nc3[nH]cnc23)N4CCOCC4)cc1 4442 15 1058060 predicted 4.6013094734352 4.64180549266144 inhibitor molregno 1058060 COc1ccc(cc1)c2[nH]nnc2c3nc(nn3COCCO)C(=O)N 1240 2 2087205 predicted 4.46900033481416 2.77892408507587 inhibitor molregno 2087205 Cc1cc(C)c(Nc2cccc(O)c2)c(C)c1 1498 2 920616 predicted 4.29540772456084 2.86794064296384 inhibitor molregno 920616 CCc1ccc(CNc2ccc(O)cc2)cc1 3258 47 1004860 actual 5.75 2.00043451177402 inhibitor molregno 1004860 O.CN(C)Cc1ccccc1Sc2ccc(O)cc2O.OC(=O)\C=C/C(=O)O 7051 4 573474 predicted 4.35665184104468 2.25141708518113 inhibitor molregno 573474 CCOC(=O)c1c(C)c(sc1NC)c2ccccc2 4013 2 903959 actual 3 5.19426522798427 enhancer molregno 903959 COc1ccc(OC)c(c1)n2c(C)cc(C=O)c2C 6439 4 992967 actual 3 5.47712125471966 enhancer molregno 992967 COc1cc2C(C)CC(C)(C)N3C(=O)C(=O)c(c1)c23 6353 13 962451 actual 5.507 2.00043451177402 inhibitor molregno 962451 Cc1ccc(cc1)S(=O)(=O)Nc2cc(C)c(O)cc2C 4878 8 835402 predicted 6.159 2.00043451177402 inhibitor molregno 835402 Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ccc(O)cc2 4878 5 1018226 predicted 6.033 2.00043451177402 inhibitor molregno 1018226 Cc1cc(C)c(cc1C)S(=O)(=O)Nc2ccc(O)cc2 4878 5 99285 predicted 3 5.06083211694751 enhancer molregno 99285 Cn1nc(cc1NC(=O)Nc2cc(Br)cc(Br)c2)C(C)(C)C 2110 2 44410 predicted 4.56995251201096 2.91261328693669 inhibitor molregno 44410 CCCCN1CCc2c(N)c3ccc(Br)cc3nc12 1474 2 500432 predicted 4.78178203769356 2.75174548425626 inhibitor molregno 500432 C[C@H]1CN2C(=O)Nc3ccc(Br)c(CN1C=C(C)C)c23 1147 2 423407 predicted 3.01359401256452 5.09203809375631 enhancer molregno 423407 OCCNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N3CCCC3 3172 2 124262 predicted 3 5.21894771521284 enhancer molregno 124262 CN1CCC/C/1=N\CCSc2c[nH]c3ccc(Cl)cc23 236 2 500227 predicted 3.37575307846122 4.99669158984201 enhancer molregno 500227 C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1C=C(C)C)c23 1147 2 500092 predicted 3.37575307846122 4.99669158984201 enhancer molregno 500092 CC1N(CCN2C(=S)Nc3cc(Cl)cc1c23)C=C(C)C 1147 2 500091 predicted 3.37575307846122 5.2036970910091 enhancer molregno 500091 CC1N(CCN2C(=S)Nc3ccc(Cl)c1c23)C=C(C)C 1147 2 895201 actual 3 5.23113882538659 enhancer molregno 895201 Nc1nc(CSc2ccc(Cl)cc2)nc(n1)N3CCCCC3 5859 10 184681 predicted 4.72196417886314 3.33752722696189 inhibitor molregno 184681 FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1 269 15 322249 predicted 3 5.04245593495951 enhancer molregno 322249 C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)C(F)(F)F.OC(=O)C(F)(F)F 2481 3 288593 predicted 4.36090463885564 3.53902543184322 inhibitor molregno 288593 CCn1nc(c2CN(C)CCc12)c3ccc(F)cc3.CS(=O)(=O)O 1427 4 568808 predicted 5.04531616237 2.80347790705087 inhibitor molregno 568808 CC(C)(C)OC(=O)N1[C@@H](CSC1c2cc(F)ccc2O)C(=O)O 3985 5 262143 predicted 4.75 2.54496730869596 inhibitor molregno 262143 CC(C)\N=C/1\CCc2c1n(C)c3ccccc23 342 2 108586 predicted 4.56445532420874 4.27743117308279 inhibitor molregno 108586 [I-].COc1ccc2c(c1)c(CCNC(=O)C)cc[n+]2C 1018 3 958174 predicted 3.63097460456153 5.1649631358017 enhancer molregno 958174 Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O 6676 4 1271460 predicted 4.54236723901224 3.78214948498696 inhibitor molregno 1271460 CC[C@H](CO)NC(=O)Nc1cccc2ccccc12 674 2 840438 actual 5.351 2.00043451177402 inhibitor molregno 840438 CN(C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 5009 12 775474 actual 3 5.06963592814139 enhancer molregno 775474 OC(=O)CC1N(C\C=C\c2ccccc2)CCNC1=O 6533 5 775474 actual 3 5.06963592814139 enhancer molregno 775474 OC(=O)CC1N(C\C=C\c2ccccc2)CCNC1=O 6533 5 944841 actual 3 8.99995656838041 enhancer molregno 944841 COc1ccc(OC)c2nc(O)c(CCNC(=O)C)cc12 5268 5 763822 actual 3 5.17609125905568 enhancer molregno 763822 COC(=O)c1cc2ccsc2n1CC(=O)NCC3CCCO3 6998 2 747271 actual 5.624 2.00043451177402 inhibitor molregno 747271 Cl.CC(C)CC(=O)Nc1ccc(cc1)c2csc(C)n2 5893 16 138154 predicted 4.24379524023939 5.01019587199633 enhancer molregno 138154 CCOC(=O)c1c(C)nc2c(cnn2CCCC#C)c1N 1576 17 1102848 actual 5.432 2.00043451177402 inhibitor molregno 1102848 O=C(Nc1ccccc1N2CCCC2)C3=NNC(=O)CC3 7253 4 883845 predicted 6.066 2.00043451177402 inhibitor molregno 883845 CCCC(=O)Nc1ccc(cc1)c2csc(NNC(=O)C)n2 5759 9 2043776 predicted 3.01143937264017 5.36093208231075 enhancer molregno 2043776 OC(=O)CSc1nnc([nH]1)c2cccc(c2)N3CCCCC3 11309 2 995087 actual 3 5.34748739690298 enhancer molregno 995087 Cc1cc(nn1CCCC(=O)NCc2ccccc2)[N+](=O)[O-] 6432 4 231954 predicted 3.8585594734352 5.12449724534118 enhancer molregno 231954 NC(=N)c1ccc(cc1)C2=NOC(CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F 498 3 258677 predicted 3.8585594734352 5.05165146893417 enhancer molregno 258677 NC(=N)c1ccc(cc1)C2=NO[C@H](CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F 498 3 258679 predicted 3.8585594734352 5.05165146893417 enhancer molregno 258679 NC(=N)c1ccc(cc1)C2=NO[C@@H](CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F 498 3 1687251 actual 3 5.78837041556533 enhancer molregno 1687251 COc1ccc(\C=N\N(C)C2=CC(=O)N(C)C(=O)N2)cc1OC 5463 9 678135 predicted 3.16312815077426 5.54644310374509 enhancer molregno 678135 Cl.[Zn+].COC1C(N)Cn2c1c(COC(=N)[O-])c3C(=O)C(=C(C)C(=O)c23)N 270 2 855887 actual 3 5.01737409606942 enhancer molregno 855887 CCCCC(Sc1nc(N)c(NC(=O)c2occc2)c(O)n1)C(=O)O 6961 2 878512 actual 3 8.99995656838041 enhancer molregno 878512 COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cn1 5651 4 1684060 actual 3 8.99995656838041 enhancer molregno 1684060 CCNC(=O)O\N=C\1/CCCCC1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-] 6748 11 1992451 predicted 3 6.57050810148699 enhancer molregno 1992451 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4NCCc4c3 422 3 1992450 predicted 3 5.7025852319306 enhancer molregno 1992450 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCc4c3 422 3 879134 actual 5.397 2.00043451177402 inhibitor molregno 879134 CC(NC(=O)c1cccc(C)c1)c2nnc(S)n2CC=C 5455 7 758315 predicted 5.06468700732485 2.25653585158313 inhibitor molregno 758315 CC(NC(=O)c1ccc(C)cc1)c2nnc(S)n2CC=C 5455 6 901118 predicted 4.65750757575758 2.3014166827408 inhibitor molregno 901118 CC(NC(=O)c1ccccc1C)c2nnc(S)n2CC=C 5455 5 861496 predicted 4.47075 2.56386366264532 inhibitor molregno 861496 CCCCCSc1nnc2c3cccc(C)c3[nH]c2n1 6234 5 228204 predicted 3.9049351965462 5.31822549741598 enhancer molregno 228204 OCCN1CCN(CC1)c2nc3cccnc3n4ccnc24 159 3 1625222 predicted 3 5.08606160049775 enhancer molregno 1625222 CN1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)[N+](=O)[O-] 9513 2 2074643 predicted 4.48094561886303 2.75487723587 inhibitor molregno 2074643 C[C@](CCC=O)(C=C)\C=C\c1ccc(O)cc1 11459 6 1560195 predicted 3.00673492869487 5.05987481245141 enhancer drug 2-OXOALANTOLACTONE C[C@H]1CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12 9219 2 466640 predicted 4.78624510115937 2.95530714631712 inhibitor drug DESACYLCYNAROPICRIN O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13 3347 3 370831 predicted 3.08571385768586 5.11638733387107 enhancer drug MONODICTYSIN A Cc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](O)[C@H](O)[C@@]3(C)Oc2c1 2828 5 967995 predicted 3.03183643600732 5.55658894273378 enhancer molregno 967995 Cl.CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23 5682 9 967995 predicted 3.03183643600732 5.55658894273378 enhancer molregno 967995 Cl.CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23 5682 9 127923 predicted 4.34510764682667 2.02553276911473 inhibitor molregno 127923 COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]2CCCN2CCF 1274 6 894002 actual 3 5.10473535052001 enhancer molregno 894002 CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(Cl)cc2 6715 2 393395 predicted 4.29889614065556 2.87373025051506 inhibitor molregno 393395 CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)CCl 2978 3 1448139 predicted 4.55806616237 2.90560147247775 inhibitor molregno 1448139 OC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1 8870 3 614057 predicted 3.05290739610867 5.09242058101513 enhancer drug ARTANOMALIDE B C[C@]1(O)[C@@H](Cl)[C@@H]2O[C@]23[C@H]1[C@H]4OC(=O)C(=C)[C@@H]4CC[C@]3(C)O 3347 2 403628 predicted 3 5.19713138074534 enhancer molregno 403628 CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1 3057 2 1744559 predicted 4.72261968632008 3.38117391437228 inhibitor molregno 1744559 FC(F)(F)C(=O)NCCc1ccc(cc1)N2CCCCC2 9652 2 999937 actual 5.299 2.00043451177402 inhibitor molregno 999937 CC(N1CCCCC1)c2nnc(S)n2c3ccc(F)cc3 4801 9 1757087 predicted 4.30105436050738 3.28609283139188 inhibitor molregno 1757087 CCN1CCN2C(C1)Cc3c[nH]c4cccc2c34 9807 2 981148 actual 3 6.12338490853968 enhancer molregno 981148 CN1C2CCC1CC(C2)NC(=O)c3ccc(cc3)[N+](=O)[O-] 1019 5 988624 actual 3 8.99995656838041 enhancer molregno 988624 COc1ccc(NC(=O)NCc2cccn2C)c(OC)c1 5695 8 921882 actual 5.284 2.00043451177402 inhibitor molregno 921882 CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1 6249 10 747338 actual 5.359 2.00043451177402 inhibitor molregno 747338 Cl.Cc1cc(nc(N)n1)N2CCN(CC2)c3ccccc3 788 5 747338 actual 5.359 2.00043451177402 inhibitor molregno 747338 Cl.Cc1cc(nc(N)n1)N2CCN(CC2)c3ccccc3 788 5 1543748 actual 6.642 2.00043451177402 inhibitor molregno 1543748 Cc1ccc(N\N=C(/C#N)\C(=N)N2CCCCC2)cc1 5805 20 308952 predicted 3.22952058470425 5.34204461729876 enhancer molregno 308952 Cc1nc(\N=C(/N)\NCCc2ccccc2)nc(C)c1O 2408 2 1543694 predicted 7.113 2.00043451177402 inhibitor molregno 1543694 COc1ccc(N\N=C(/C#N)\C(=N)N2CCCCC2)cc1 5805 12 875806 actual 5.409 2.00043451177402 inhibitor molregno 875806 CN1C(=O)NC(=O)C(=C1N)N2CCN(CC2)c3ccccc3 5309 3 927560 actual 3 5.05217801166507 enhancer molregno 927560 COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1 5775 4 927560 actual 3 5.05217801166507 enhancer molregno 927560 COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1 5775 4 927560 actual 3 5.05217801166507 enhancer molregno 927560 COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1 5775 4 1277683 predicted 4.41296519637942 3.2520677662235 inhibitor molregno 1277683 CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]3OC[C@@H](O)[C@H]3O 967 4 478453 predicted 3.04197610448911 5.16730216681509 enhancer molregno 478453 COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)N 3414 3 93704 predicted 4.741 3.37322695204437 inhibitor molregno 93704 COc1ccc2CCC3CC=CCC3(N)c2c1 397 8 581635 predicted 4.29463804338049 2.51406141165757 inhibitor molregno 581635 CCC(CC)Nc1ccc(O)c2ccccc12 4050 2 1610004 predicted 4.36388642950058 3.18552104510941 inhibitor molregno 1610004 Cl.Oc1cccc2C[C@@H]3[C@@H](Cc12)OCCN3CC=C 9435 3 231451 predicted 3 5.44446157914345 enhancer molregno 231451 CC(C)Oc1ccc2occ(CCNC(=O)C)c2c1 2233 2 1175677 predicted 3 5.27018389561211 enhancer molregno 1175677 CCOc1cc(cc(c1)c2c(C)onc2C)C(C)O 7645 4 568801 predicted 4.38328063169585 2.80347790705088 inhibitor molregno 568801 CC(C)(C)OC(=O)N1[C@@H](CSC1c2ccccc2)C(=O)O 3985 5 2078514 predicted 4.60340541246803 3.0417102479542 inhibitor molregno 2078514 C\C(=C/c1cc(cs1)C2CCC(=C)CC2)\C(=O)N 11495 4 145240 predicted 4.33425 4.84191343302752 enhancer molregno 145240 CC(C)(C)C1CSC(SC1)c2ccc(cc2)C#N 118 17 175134 predicted 4.45224196201304 2.47540895797849 inhibitor molregno 175134 CC1CCC(=CC1)Cc2cccc(C)c2 56 2 1012413 predicted 4.47695479476651 2.50589133296892 inhibitor molregno 1012413 CCOC(=O)N1CCN(CC(=O)Nc2cccc(Br)c2)CC1 6850 4 1951995 predicted 4.60097122207695 3.27384596622881 inhibitor molregno 1951995 Cl.CC(=O)NCC[C@@H]1CNCCO[C@H]1c2ccc(Cl)c(Cl)c2 10771 4 1377171 predicted 3.15107526975295 5.05596010957722 enhancer drug ZACOPRIDE HYDROCHLORIDE Cl.COc1cc(N)c(Cl)cc1C(=O)NC2CN3CCC2CC3 934 2 868836 actual 3 5 enhancer molregno 868836 COc1ccc(Cl)cc1N=C(S)NCCCN2CCCC2=O 5744 5 843849 predicted 4.35042383244351 2.76088749590839 inhibitor molregno 843849 ClCCCC(=O)NC(=S)Nc1ccc(cc1)N2CCOCC2 5922 11 1514284 predicted 4.35473197395685 2.58700404526446 inhibitor molregno 1514284 CCCCCCCN1C(=S)NN=C1c2cccc(Cl)c2 9046 2 1165545 predicted 4.28612071433832 2.82599219848616 inhibitor molregno 1165545 C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23 67 3 97710 predicted 3 5.2946333862808 enhancer molregno 97710 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C 2096 2 183981 predicted 4.57779550898233 4.06516197691728 inhibitor molregno 183981 CCc1cc(ccc1F)[C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C 272 2 1357132 predicted 5.03175 3.46129401074345 inhibitor molregno 1357132 CC(C(=O)O)c1ccc(NC2CCCCC2)cc1F 8600 3 831447 actual 3 4.98262590393058 enhancer molregno 831447 C(Cn1cnc2ccccc12)C3CCCCC3 5098 14 1000012 actual 3 6.27875360095283 enhancer molregno 1000012 CCS(=O)(=O)NCc1ccc2[nH]c3CCCCc3c2c1 4765 15 317419 predicted 4.40170661472609 2.47699021843939 inhibitor molregno 317419 CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O 140 3 245100 predicted 4.695 3.5711233057911 inhibitor molregno 245100 Oc1ccc(CCNC(=O)CCC2CCC(=O)N2)cc1 1428 2 991093 actual 3 5.0871501757189 enhancer molregno 991093 O=C(N1CCOCC1)c2cccc(c2)S(=O)(=O)N3CCOCC3 5220 4 1088994 actual 3 6.12338490853968 enhancer molregno 1088994 CCN(C1CCCCC1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-] 7210 5 923594 actual 3 5.10473535052001 enhancer molregno 923594 CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-] 6356 6 434445 predicted 3.3712425088634 5.16106790290733 enhancer molregno 434445 COC(=O)CCc1sc[n+](Cc2ccc(C)nc2N)c1C 3219 2 434602 predicted 3.3712425088634 5.12494718239631 enhancer molregno 434602 CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C 3219 2 56190 predicted 3.14031956002496 5.11134103968069 enhancer molregno 56190 COC1=CC(=O)c2c(C1=O)c(COP(=O)(N)N3CCOCC3)cn2C 1027 8 646341 predicted 3.04974250108401 5.31810731333491 enhancer molregno 646341 O=C1CCC(=NN1CN2CCNCC2)c3ccccc3 4423 2 1298853 predicted 4.69418540705996 2.35164999037672 inhibitor molregno 1298853 CC(C)c1cc(\C=N\NC(=O)C)c(O)c(\C=N\NC(=O)C)c1 5610 10 956142 actual 4.919 2.00043451177402 inhibitor molregno 956142 COc1cccc(c1)n2c(S)nnc2CNC(=O)OC(C)(C)C 6791 8 1004055 actual 3 5.10473535052001 enhancer molregno 1004055 O=C(CN1C(=O)CSc2ncccc12)NCCN3CCOCC3 6936 3 1992445 predicted 3.00575016740708 5.41973810691465 enhancer molregno 1992445 CNCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1 422 3 1992446 predicted 3.00575016740708 5.41973810691465 enhancer molregno 1992446 CNCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1 422 3 568866 predicted 4.34322204485089 2.8872599024906 inhibitor molregno 568866 ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)\C=C\c1ccccc1 3994 2 552651 predicted 4.32309797677964 2.48128200470338 inhibitor molregno 552651 Cl.CN1CCN(CC1)C(=N)Nc2nnc(s2)c3ccccc3C 1366 2 1442954 predicted 3.40636578729754 5.08692443673333 enhancer molregno 1442954 CC1=NN(c2nc(N)nc(CN3C=CC(=O)C(=C3)S(=O)(=O)N)n2)C(C)(C)C1 8174 5 393387 predicted 4.29889614065556 2.58249833386972 inhibitor molregno 393387 CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)C 2978 3 1606032 predicted 3.14399174560865 5.53709079512682 enhancer molregno 1606032 [Br-].C[N+]1(C)[C@@H]2C[C@@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)c4cccs4 9417 2 2074644 predicted 4.68131616237 2.41653706907586 inhibitor molregno 2074644 C[C@](CCCO)(C=C)\C=C\c1ccc(O)cc1 11460 6 402518 predicted 4.43986244057906 2.68575272321551 inhibitor molregno 402518 OC(=O)c1c(O)cccc1CCC2CCCCC2 3023 3 1068076 predicted 4.06288052999656 5.19781120880136 enhancer drug CHLORAJAPOLIDE D CC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]4C[C@@H]4[C@]3(O)CO 458 9 145929 predicted 3.06528220889032 5.26125848479564 enhancer molregno 145929 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NN4CCCC(O)C4)nc(Cl)nc23 67 5 347734 predicted 3 5.19499145132843 enhancer molregno 347734 CC(C)C[C@H]1C[C@@H](Cl)C[C@H](O1)c2ccccc2 2686 4 145250 predicted 4.33425 3.1327672782519 inhibitor molregno 145250 CC(C)(C)C1CSC(C)(SC1)c2ccc(I)cc2 118 17 1360826 predicted 4.28290981939816 3.58035878009285 inhibitor molregno 1360826 Cl.CC(C)(C)NCC(=O)Nc1cccc2NC(=O)CCc12 8622 2 787186 predicted 4.33291322105463 2.92708445333906 inhibitor molregno 787186 CC(C)OCC(O)CCc1nnc(S)n1c2ccccc2 6798 4 1623125 predicted 4.4225 3.20920242863529 inhibitor molregno 1623125 CN1CCc2c(C1)sc(NC(=O)C3CCCC3)c2C(=O)N 6555 3 733886 actual 3 5.12240640009291 enhancer molregno 733886 CCCCCCCC(=O)NNC(=O)c1ccc(cc1)[N+](=O)[O-] 6521 5 875430 actual 3 5.05217801166507 enhancer molregno 875430 CC(C)(C)CC(C)(C)NC1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-] 6488 7 736533 actual 5.949 2.00043451177402 inhibitor molregno 736533 CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)C(=O)C 3475 9 986148 actual 6.359 2.00043451177402 inhibitor molregno 986148 CNc1nc(N)c(s1)C(=O)C23CC4CC(CC(C4)C2)C3 5178 12 167752 predicted 3.05344454022453 5.17656565440866 enhancer molregno 167752 CCCCOC(=O)OCC1OC(CC1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O 612 3 314475 predicted 3.00575016740708 4.98109523325718 enhancer molregno 314475 CNC(=O)COC(=O)[C@H](CCC(=O)N)\N=C(/S)\Nc1ccc(cc1)S(=O)(=O)N 2446 3 1102733 predicted 3.7479513323855 6.65791360839607 enhancer molregno 1102733 C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3NC[C@H]1N23)[C@@H](O)c4cc(O)nc(O)n4)OS(=O)(=O)O 7276 6 971717 actual 5.233 2.00043451177402 inhibitor molregno 971717 Cl.O=C(CCN1CCCCCC1)c2ccccc2 5773 7 1218327 predicted 4.67475 2.41083929045658 inhibitor molregno 1218327 CC1CCCN(CCC(=O)c2ccccc2)C1 7828 4 801487 actual 3 4.98262590393058 enhancer molregno 801487 Cl.COC(=O)C(N1CCCCCC1)c2ccccc2 4990 6 801487 actual 3 4.98262590393058 enhancer molregno 801487 Cl.COC(=O)C(N1CCCCCC1)c2ccccc2 4990 6 801487 actual 3 4.98262590393058 enhancer molregno 801487 Cl.COC(=O)C(N1CCCCCC1)c2ccccc2 4990 6 546648 predicted 3.00057196863201 5.01395958090695 enhancer molregno 546648 Cl.CCOC(=O)[C@]1(CC1CN(C)C)c2ccccc2 851 2 1266109 predicted 4.41395805303911 2.84331138393287 inhibitor molregno 1266109 CCCCCCCCN1Sc2ccccc2C1=O 1553 3 167627 predicted 3.17997340787837 5.00192297972264 enhancer molregno 167627 CCCN(CCc1ccsc1)CCc2ccsc2 1196 3 168357 predicted 3.17997340787837 5.00192297972264 enhancer molregno 168357 CCCN(CCc1ccsc1)CCc2cccs2 1180 3 283484 predicted 4.44883049708373 3.57715034208033 inhibitor molregno 283484 CCCSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl 2249 3 316942 predicted 3.27100874634321 5.05184716249434 enhancer molregno 316942 CN1CCC(C(C[S+]([O-])CCO)C1)c2ccc(Cl)cc2 2475 4 176123 predicted 4.52499461010113 3.59622998650989 inhibitor molregno 176123 CCCCCNC1=NCCN1OCc2cccc(F)c2 2251 8 175621 predicted 4.52499461010113 3.59622998650989 inhibitor molregno 175621 CCCCCNC1=NCCN1OCc2ccc(F)cc2 2251 8 176739 predicted 4.52499461010113 3.59622998650989 inhibitor molregno 176739 CCCCCNC1=NCCN1OCc2ccccc2F 2251 8 793637 actual 3 5.17609125905568 enhancer molregno 793637 CC1CCN(CC(O)COc2ccc(F)cc2)CC1 4940 4 1219136 predicted 4.478404236363 3.91503173195656 inhibitor molregno 1219136 O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1 7769 4 804251 actual 3 5.52476288915489 enhancer molregno 804251 CC(C)CNC(=O)COC(=O)c1[nH]c(C)c(C(=O)C)c1C 7066 5 915565 actual 6.039 2.00043451177402 inhibitor molregno 915565 CC1CCN(CC1)C(=S)c2ccc(cc2)N(C)C 4186 14 902902 predicted 5.26433676470588 2.81186965466658 inhibitor molregno 902902 CN(C)c1ccc(cc1)C(=S)N2CCCCCC2 6123 18 225705 predicted 4.48670549708373 3.49123000780535 inhibitor molregno 225705 CCCc1cc2[nH]c(C)nc(N3CCCCC3)c2n1 1521 2 1036042 predicted 3.00635656233482 5.04247691544535 enhancer molregno 1036042 COCC(=O)N1CCC[C@@]2(CCN(C2)c3ncccn3)C1 5376 3 204889 predicted 4.30498500216801 2.86128824446109 inhibitor molregno 204889 Nc1nc(O)c2[nH]cc(C(CCO)C3CCCCC3)c2n1 1830 2 44918 predicted 5.72475 2.95205677156072 inhibitor molregno 44918 CCCCCCCCc1cccc(O)c1C(=O)O 613 2 753087 predicted 4.45632001809989 2.37283700542126 inhibitor drug OCTISALATE CCCCC(CC)COC(=O)c1ccccc1O 4831 3 1250618 predicted 3.13581774754185 5.01948657670298 enhancer molregno 1250618 CCCOC(=O)CCc1cc(OC)c(OC)c(OC)c1 7926 2 120751 predicted 3.04511401611453 5.04774802217086 enhancer molregno 120751 CCCCN(CCCC)C(=O)Nc1cccc(Br)c1 1259 2 29967 predicted 4.36070369805434 3.38916997484738 inhibitor molregno 29967 COCCc1ccc(OC(F)(F)[C@@H](O)CNC(C)C)cc1 2017 5 55862 predicted 3.2413094734352 5.05664394574136 enhancer molregno 55862 [Br-].O=C(CCN1CC[N+]2(CCCC2)CC1)c3ccsc3 1009 2 990483 actual 3 5.0871501757189 enhancer molregno 990483 Cl.CCN(CC)C(=N)N1C(C)CCc2ccccc12 6807 4 175588 predicted 4.41064994111682 3.13444849792582 inhibitor molregno 175588 CCCCCNC1=NCCN1OCc2ccccc2 2251 15 828616 predicted 3.10908657003613 5.20526633189529 enhancer molregno 828616 Nc1cc(ccc1N2CCOCC2)S(=O)(=O)N3CCCCC3 5468 4 929238 actual 3 5 enhancer molregno 929238 COc1cc(CN2CCCN(C)CC2)c(cc1OC)[N+](=O)[O-] 6914 7 785069 predicted 3.02969516455414 5.14891277210653 enhancer molregno 785069 COCCN=C(S)Nc1ccc(cc1)N2CCCCC2 5931 17 1826143 predicted 4.38136414257867 3.71809706753379 inhibitor molregno 1826143 [Br-].C[S+](CCC(N)C(=O)N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 67 2 119806 predicted 3.31910807270889 5.41094778460345 enhancer molregno 119806 C\C(=N/N=C(\S)/N\N=C(/S)\NCCN1CCOCC1)\c2ccccn2 1543 5 967591 actual 3 5.36797678529459 enhancer molregno 967591 Cc1ccc(C)c(OCCCN2CCCC2)c1.OC(=O)C(=O)O 5448 12 1486926 predicted 4.41383800173441 2.64270219729043 inhibitor molregno 1486926 CCCCCCCCC(=O)CC(=O)c1ccc[nH]1 8953 2 1103825 actual 3 8.99995656838041 enhancer molregno 1103825 Cl.COc1cccc(c1)C2(O)CCSCC2CN(C)C 7360 3 1103825 actual 3 8.99995656838041 enhancer molregno 1103825 Cl.COc1cccc(c1)C2(O)CCSCC2CN(C)C 7360 3 674696 actual 3 5.28806501849961 enhancer drug OXPRENOLOL HYDROCHLORIDE Cl.CC(C)NCC(O)COc1ccccc1OCC=C 222 3 674696 actual 3 5.28806501849961 enhancer drug OXPRENOLOL HYDROCHLORIDE Cl.CC(C)NCC(O)COc1ccccc1OCC=C 222 3 674696 actual 3 5.28806501849961 enhancer drug OXPRENOLOL HYDROCHLORIDE Cl.CC(C)NCC(O)COc1ccccc1OCC=C 222 3 185301 predicted 3.79056714551855 5.05829926894216 enhancer molregno 185301 COCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)S(=O)(=O)[O-] 940 2 1223989 predicted 4.85321232173718 2.81297654057297 inhibitor molregno 1223989 CCC(CC)NC(=O)CN1CCN(CC1)S(=O)(=O)c2ccc(Br)s2 3945 2 432348 predicted 3 4.98418517057392 enhancer molregno 432348 CCN(CC#N)C(=O)[C@@H]1C[C@@H]([C@H](C)N1)C(=O)N2CCCC2 3254 3 1225504 actual 3 6.06069784035361 enhancer molregno 1225504 CN(C)S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c2ccccc2 6656 2 266029 predicted 3.01150033481416 4.99934464939505 enhancer molregno 266029 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@@H]2OCCC[C@@H](O)[C@H]2O)C(=O)O 247 3 584460 predicted 4.32727416580044 3.4720904304849 inhibitor molregno 584460 CCC(=O)NNc1cc(nc(n1)N2CCCC2)N3CCCC3 4136 2 1825615 predicted 4.32706714551855 3.52060104374729 inhibitor molregno 1825615 NC(=N)NCC(=O)NCC1(CCNCC1)Nc2ccccc2 9989 3 444528 predicted 3.05239986587018 5.90939384400293 enhancer drug SPATHULENOL CC1(C)[C@@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]12 3326 3 1145480 predicted 3.05503646857498 5.72963737285553 enhancer molregno 1145480 CC1(C)[C@H]2CCC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H]12 3326 2 1563271 predicted 3.982 5.62101520994743 enhancer molregno 1563271 CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](C)(O)CC1=O)C 2083 2 1522056 predicted 4.07099187268755 5.34224124332598 enhancer drug ZEDOARONDIOL CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C 2083 3 1522514 predicted 4.1599837453751 5.06346727670454 enhancer molregno 1522514 CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O)C 2083 3 1563280 predicted 3.982 5.62101520994743 enhancer drug (1S,4S,5S,10R)-ZEDOARONDIOL CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C 2083 2 1522057 predicted 4.07099187268755 5.34224124332598 enhancer drug ISOZEDOARONDIOL CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)CC1=O)C 2083 3 190192 predicted 3.982 5.62101520994743 enhancer molregno 190192 CC(=C1CC2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C 2083 2 1751835 predicted 4.41551365983353 2.59399520114892 inhibitor molregno 1751835 CCCCCCCCCCOc1oc(cc1)C(=O)O 9794 2 298517 predicted 4.3503464045949 4.15811692908868 inhibitor molregno 298517 CCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl 2327 2 185205 predicted 3.21029126455936 5.11500562552996 enhancer molregno 185205 NC1(CCCC1)C23CC4CC(CC(C4)C2)C3 689 12 1961057 predicted 4.787 2.95947179594934 inhibitor molregno 1961057 [Br-].CCCCC[n+]1cccc(c1)[C@@H]2CCCN2C 1071 3 1244160 predicted 3.25888450779464 6.44951290265117 enhancer molregno 1244160 CCC(CC)NC(=O)CN1CCN(CC1)S(=O)(=O)c2cccs2 3945 2 147943 predicted 3.09376531584793 5.04718703631294 enhancer molregno 147943 CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 5 2 210926 predicted 4.43963316774642 2.58329479269457 inhibitor molregno 210926 CCCCCCSc1nsnc1OC2CN3CCC2CC3 189 2 182772 predicted 3 5.79383494238557 enhancer drug ROCICLOVIR CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc12 1006 2 1514396 predicted 3.19221529365335 5.4593751974481 enhancer molregno 1514396 C[C@H](NC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(=O)O 247 2 1514397 predicted 3.19221529365335 5.4593751974481 enhancer molregno 1514397 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCCC(=O)O 247 2 456396 predicted 3.18753063169585 4.98974959874905 enhancer molregno 456396 CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23.OS(=O)(=O)O 67 2 1489150 predicted 4.41060244098466 2.81358836047925 inhibitor molregno 1489150 CCCONCCOc1ccc(CC(C)C)cc1 8950 2 1489151 predicted 4.33425 2.72109278036117 inhibitor molregno 1489151 CCONCCCOc1ccc(CC(C)C)cc1 8950 2 1757017 predicted 4.38394030484246 2.57559553262136 inhibitor molregno 1757017 CCCCOc1ccc(cc1)S(=O)(=O)NCCC(C)C 9806 2 1337013 predicted 5.74242504099302 3.08366190998767 inhibitor molregno 1337013 CC(C)[C@@H]1CC[C@](C)(N=S)[C@@H]2CCC(=C[C@H]12)C 3323 2 1337012 predicted 5.12622441235771 2.84994833276335 inhibitor drug AXINISOTHIOCYANATE K CC(C)[C@H]1CC[C@@](C)(N=S)[C@@H]2CCC(=C[C@H]12)C 3323 3 147917 predicted 3 5.3075352076025 enhancer molregno 147917 CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)O 5 2 213284 predicted 3.11833218694001 5.49094161490263 enhancer molregno 213284 CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 503217 predicted 3 5.4648882931954 enhancer molregno 503217 CC(C)[C@@H]1CC\C(=C/[C@H](O)C[C@]2(C)O[C@H]2[C@@H]1O)\C 3708 2 442659 predicted 3.0589825534911 5.14673472632604 enhancer drug TRICHOCARANE A CC(C)[C@]1(O)[C@@H](O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12 639 2 438352 predicted 4.54379286303548 4.15365823681649 inhibitor molregno 438352 CCCCCCCCCCCCSCC(=O)C(F)(F)F 3185 6 134845 predicted 3.21997796100626 5.73991582963754 enhancer molregno 134845 CC1OC2(CCN(C)CC2)C/C/1=N\NC(=O)C(C)(C)C 1809 2 2073333 predicted 3.04993976494308 5.88360778739479 enhancer molregno 2073333 [Na+].[Na+].[Na+].[Na+].CC(=CCC\C(=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)\C)C 11457 3 60953 predicted 3.19684797677964 5.52540162803965 enhancer molregno 60953 N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O 5 3 386404 predicted 3.19684797677964 5.5071545101478 enhancer molregno 386404 N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O 5 11 139393 predicted 3.12519581052411 5.53042636408043 enhancer molregno 139393 COC(=O)CCP(=O)(O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C 104 2 247072 predicted 3.00575016740708 5.49094161490263 enhancer molregno 247072 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 104 3 247072 predicted 3.00575016740708 5.49094161490263 enhancer molregno 247072 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 104 3 247437 predicted 3.00575016740708 5.49094161490263 enhancer molregno 247437 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 104 5 247437 predicted 3.00575016740708 5.49094161490263 enhancer molregno 247437 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 104 5 1262952 predicted 4.33425 3.17247270487864 inhibitor molregno 1262952 CCCSC1=NC(=C(N(CCC)CCC)C(=O)N1CC)N 7949 2 547414 predicted 3.19684797677964 5.23584837004248 enhancer molregno 547414 Cl.Cl.C\N=C(\N)/N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(=O)N)NC1=O 138 6 1345428 predicted 4.28560978429427 3.53050796426931 inhibitor molregno 1345428 CCCCCCCCCCCCOC(=O)CCN 8536 2 1345420 predicted 4.28560978429427 3.78858495666635 inhibitor molregno 1345420 CCCCCCCCCCCC(=O)OCCCN 8536 2 359769 predicted 3.19684797677964 5.08015273054985 enhancer molregno 359769 N[C@@H]1C[C@H](N=C(N)N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@H]1O 2316 2 359768 predicted 3.19684797677964 5.08015273054985 enhancer molregno 359768 N[C@H]1C[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N 2316 2 359738 predicted 3.19684797677964 5.08015273054985 enhancer molregno 359738 N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CN=C(N)N)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[C@@H]2N=C(N)N)N=C(N)N 2316 2 1582648 predicted 4.36673941040242 2.8861071165585 inhibitor molregno 1582648 [O-][N+](=O)c1oc(cc1)C(=O)Nc2c(C#N)[n+]([O-])c3cc(ccc3[n+]2[O-])C(F)(F)F 5163 2 2069100 predicted 3.11101989816519 5.29203464154435 enhancer molregno 2069100 [O-][N+](=O)c1ccc2nc3c4ccccc4C(=O)C(=O)c3n2c1 11423 5 2069101 predicted 3.18078647150094 5.29276187741796 enhancer molregno 2069101 [O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3c2nc4ccccn34 11423 5 783647 actual 7.352 2.00043451177402 inhibitor molregno 783647 OC(=O)c1ccc(Sc2oc(nn2)c3cccc(Br)c3)c(c1)[N+](=O)[O-] 4813 10 102351 predicted 4.80146232173718 2.43063748359231 inhibitor molregno 102351 OC(=O)c1cccc2c3oc4ccc(Br)cc4c3[nH]c12 239 2 1612094 predicted 4.6975397483428 2.83824691047871 inhibitor molregno 1612094 FC(F)(F)c1cc(ccc1Cl)c2ccc(\C=C/3\NC(=S)NC3=O)s2 9458 2 1835564 predicted 4.30132995683325 3.39128650334849 inhibitor molregno 1835564 Nc1ncnc2c3cc(cnc3sc12)c4ccc(F)cc4Cl 9836 5 1164884 predicted 4.48489091552094 3.51657755469831 inhibitor molregno 1164884 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-] 4438 3 1164883 predicted 4.48489091552094 3.392416664638 inhibitor molregno 1164883 [O-][N+](=O)c1ccccc1S(=O)(=O)Nc2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-] 1323 3 1170814 predicted 3.03590780628219 5.97403301127553 enhancer molregno 1170814 [O-][N+](=O)c1ccc(cc1C(F)(F)F)C(=O)N\N=C\c2ccc3c(c2)no[n+]3[O-] 7592 3 101642 predicted 5.09948424570535 2.00043451177402 inhibitor molregno 101642 OC(=O)c1cccc2c3oc4ccc(I)cc4c3[nH]c12 239 2 380712 predicted 4.03097718523608 5.26083811665936 enhancer molregno 380712 Cc1cccc2nc3C(=O)c4cnncc4C(=O)c3nc12 2880 6 405993 predicted 4.3928101823605 2.98521252891278 inhibitor molregno 405993 O=C1NC(=O)c2c1c3c4cccnc4[nH]c3c5cccn25 3021 6 217113 predicted 3 5.53185214821948 enhancer molregno 217113 NC(=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N 1483 3 148292 predicted 4.30169738201056 4.13991990188564 inhibitor molregno 148292 OC(=O)c1nc2c(O)nc3cc(c(cc3n2n1)n4ccc(C=O)c4)[N+](=O)[O-] 16 13 498173 predicted 3 5.42957163370163 enhancer molregno 498173 Brc1ccc(cc1)c2coc3NC(=O)c4cccn4c23 3557 3 329588 predicted 4.59556714551855 2.76977984549695 inhibitor molregno 329588 OC(=O)c1cc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cc1O 2550 3 648616 predicted 4.36239550488323 2.74545049006119 inhibitor molregno 648616 Clc1cnc(Oc2cccnn2)c(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1 4438 2 1344322 predicted 4.4193094734352 2.96459148039278 inhibitor molregno 1344322 ONC(=O)\C=C\c1ccc(cc1Cl)c2cc(F)c(F)c(F)c2 8512 2 1175321 predicted 4.31947060536815 3.24763126222505 inhibitor molregno 1175321 OC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3F 5270 2 2081135 predicted 5.818 3.26252877847551 inhibitor molregno 2081135 Clc1ncccc1\C=C(/C#N)\c2ccc3OCOc3c2 11515 27 255095 predicted 3.06245887172316 6.04885490051393 enhancer molregno 255095 [O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)C(=O)OCc4cocc4 1509 18 862404 predicted 4.67262568565682 3.21360493904828 inhibitor molregno 862404 Oc1[nH]c2ccc(cc2c1N=NC(=O)c3ccccc3Cl)[N+](=O)[O-] 5762 19 373593 predicted 4.35031153971725 2.51176525647068 inhibitor molregno 373593 Oc1ccc(cc1O)C2=C(Cl)C(=O)c3ccc(O)c(O)c3O2 1072 2 1473201 predicted 3 5.13105767358007 enhancer molregno 1473201 NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4cccs4)C(F)(F)F 8886 2 497814 predicted 4.516 2.66227997985901 inhibitor molregno 497814 NNC(=O)c1[nH]c2ccc(cc2c1c3c(F)c(F)c(F)c(F)c3F)S(=O)(=O)N 3564 13 130926 predicted 3.08196160840308 5.05956913066121 enhancer molregno 130926 Fc1ccc2NC(=O)c3c(ccc1c23)c4ccc[nH]4 907 4 498174 predicted 3 5.30625907264338 enhancer molregno 498174 Fc1ccc(cc1)c2coc3NC(=O)c4cccn4c23 3557 3 2076206 predicted 4.67245532420874 3.46928029162502 inhibitor molregno 2076206 Oc1ccc2C(=O)C=C(Oc2c1)c3cccc(F)c3 1072 2 2076205 predicted 4.4575 3.46928029162502 inhibitor molregno 2076205 Oc1ccc2C(=O)C=C(Oc2c1)c3ccc(F)cc3 1072 2 85219 predicted 4.35186084960822 2.64546904365681 inhibitor molregno 85219 Oc1cccc(c1)C2=CC(=O)c3cc(F)ccc3O2 230 17 2076321 predicted 4.67245532420874 3.06444172999643 inhibitor molregno 2076321 Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3F 1072 2 804187 predicted 3.04285596133981 6.21828990421629 enhancer molregno 804187 C1Oc2cc3nc(Nc4nc5ccccc5s4)sc3cc2O1 4805 22 137561 predicted 3.13207215856567 5.50019554007722 enhancer molregno 137561 Oc1nc2nc3ccnc(c4ccccc4)c3cc2s1 1026 3 405978 predicted 4.31804544541722 3.32085955339363 inhibitor molregno 405978 CN1C(=O)c2c(C1=O)n3ccnc3c4[nH]c5ncccc5c24 3021 6 1582650 predicted 4.607 3.79944665272991 inhibitor molregno 1582650 Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c3ccc(s3)[N+](=O)[O-])[n+]2[O-] 5163 2 739053 actual 3 5.2498774732166 enhancer molregno 739053 [O-][N+](=O)c1cc(c(c2cnn(c2)c3ccccc3)c(c1)[N+](=O)[O-])[N+](=O)[O-] 6069 12 1164886 predicted 4.52986756117668 3.13082025910024 inhibitor molregno 1164886 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-] 4438 2 765571 actual 3 5.15806815492241 enhancer molregno 765571 CC1=C(C#N)C(=O)Oc2ccc3ccccc3c12 4891 16 1278308 predicted 4.63541064841748 2.25606371770916 inhibitor molregno 1278308 Oc1ccc2c(OC(=O)c3[nH]c4ccc(O)cc4c23)c1 4582 6 1278507 predicted 4.43189469684891 2.3275637552436 inhibitor molregno 1278507 Oc1ccc2OC(=O)c3[nH]c4cc(O)ccc4c3c2c1 4582 4 1518078 predicted 3.03892135362527 5.9238047196473 enhancer molregno 1518078 Brc1ccc(cc1)C(=O)c2nc(c[nH]2)c3ccc(Br)cc3 9086 7 162054 predicted 3.18061345150042 6.28773964853155 enhancer molregno 162054 Brc1ccc2NC(=O)Cc3c([nH]c4ccc(Br)cc34)c2c1 103 8 565572 predicted 3.18958184882859 6.35739120421516 enhancer molregno 565572 Brc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 567371 predicted 3.18958184882859 6.35739120421516 enhancer molregno 567371 Brc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 144658 predicted 4.30123290229641 2.68464392673235 inhibitor molregno 144658 Clc1cc2NC(=O)C(=O)N(NC(=S)NC(=O)c3ccccc3)c2cc1Cl 1789 2 1518061 predicted 4.3708494123577 3.00837156289935 inhibitor molregno 1518061 Cc1ccc2c(Sc3cc(Cl)c(Cl)cc3Cl)c([nH]c2c1)C(=O)O 9085 2 565571 predicted 3.15800580367635 6.47871371516443 enhancer molregno 565571 Clc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 567370 predicted 3.15800580367635 6.47871371516443 enhancer molregno 567370 Clc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 215815 predicted 4.39794096684262 3.37822275289261 inhibitor molregno 215815 OC(=O)C1Nc2cc(Cl)c(cc2c3cc(nn13)C(=O)O)n4ccc[n+]4C=O 1280 6 232977 predicted 5.125 2.62517529618822 inhibitor molregno 232977 CN1N=C(S/C/1=N/S(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S(=O)(=O)N 945 4 555018 predicted 3 6.30865424380888 enhancer molregno 555018 Fc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 1634070 predicted 3.1466103599353 5.20116324973392 enhancer molregno 1634070 Fc1ccc(cc1)N2Nc3c(ncc4ccccc34)C2=O 1868 17 556738 predicted 3 6.30865424380888 enhancer molregno 556738 Fc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 101657 predicted 4.4118094734352 2.43063748359231 inhibitor molregno 101657 OC(=O)c1cccc2c1Cc3c2[nH]c4ccc(I)cc34 226 2 13136 predicted 4.5665 2.42682075918588 inhibitor molregno 13136 OC(=O)CN1C(=O)c2cccc3cc(cc(C1=O)c23)C(=O)CI 2050 2 933662 actual 3 4.98262590393058 enhancer molregno 933662 O=C(Nc1nc2c(ccc3ccccc23)s1)c4occc4 5621 23 1266063 predicted 4.4805 3.69493635692123 inhibitor molregno 1266063 Oc1cccc(c1)c2c[nH]c3cc4C(=O)NC(=O)c4cc23 2728 2 1026643 actual 6.552 2.00043451177402 inhibitor molregno 1026643 O=S1(=O)C=C(Sc2oc(nn2)c3ccccc3)c4ccccc14 5207 48 1726911 predicted 3.19599762801223 5.18791972423561 enhancer molregno 1726911 [O-][N+](=O)c1ccc(cc1)C(=O)NC2=Cc3ccccc3OC2=O 9598 2 83188 predicted 4.99095532420874 2.1931458497507 inhibitor molregno 83188 COc1onc(n1)c2ccc3C(=O)c4ccccc4S(=O)(=O)c3c2 1790 3 1292159 predicted 3.19322226273446 5.02292861822567 enhancer molregno 1292159 [O-][N+](=O)c1oc(\C=C(\c2oc(cc2)[N+](=O)[O-])/S(=O)(=O)c3ccccc3)cc1 3523 4 796616 actual 3 5.28806501849961 enhancer molregno 796616 o1nc2nc(c3ccccc3)c(nc2n1)c4ccccc4 5017 28 380714 predicted 3.08466875296367 5.17591192632665 enhancer molregno 380714 CCc1cccc2nc3C(=O)c4cnncc4C(=O)c3nc12 2880 6 380716 predicted 3.08466875296367 5.12176129172779 enhancer molregno 380716 Cc1ccc2nc3C(=O)c4cnncc4C(=O)c3nc2c1C 2880 6 630370 predicted 3.03367464347437 5.58385639787959 enhancer molregno 630370 [O-][N+](=O)c1ccc(Cn2ccnc2)c3Oc4ncccc4C(=O)c13 4382 2 619433 predicted 4.33803174818886 3.41450361453466 inhibitor molregno 619433 [O-][N+](=O)c1ccccc1C(=O)NN2C(=S)S\C(=C\c3cccnc3)\C2=O 2600 2 867485 actual 3 8.99995656838041 enhancer molregno 867485 COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1O 170 26 178502 predicted 4.51157751527341 3.50101204449491 inhibitor molregno 178502 OC1=C2[C@H](C3=C(CCC3=O)N=C2CO1)c4ccc(F)c(Br)c4 1434 5 178470 predicted 4.51157751527341 3.50101204449491 inhibitor molregno 178470 OC1=C2[C@@H](C3=C(CCC3=O)N=C2CO1)c4ccc(F)c(Br)c4 1434 5 178294 predicted 4.29935389706051 3.25348875169587 inhibitor molregno 178294 [I-].C[n+]1c2ccccc2cc3[nH]c4ccc(Br)cc4c13 191 6 178192 predicted 4.29935389706051 3.26965876106426 inhibitor molregno 178192 [I-].C[n+]1c2ccc(Br)cc2cc3[nH]c4ccccc4c13 284 6 77762 predicted 3.00490441377329 5.15587291413756 enhancer drug KENPAULLONE Brc1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1 103 310 162056 predicted 3.17177134009242 6.32622954346265 enhancer molregno 162056 Brc1ccc2NC(=O)Cc3c([nH]c4ccccc34)c2c1 103 8 1297191 predicted 4.41068233158995 3.88994974224941 inhibitor molregno 1297191 Clc1ccc(CNC2=C(Nc3ccncc3)C(=O)C2=O)cc1Cl 8465 38 232898 predicted 3.07372819186387 6.46484935259248 enhancer molregno 232898 COc1ccc2[nH]c(cc2c1)C(=O)c3ccc(Cl)c(Cl)c3 1841 4 1146177 predicted 4.3330959728514 2.48202738129366 inhibitor molregno 1146177 Clc1ccc(CN2C(=O)C(C=O)c3ccc(Cl)cc23)cc1 7473 2 1415222 predicted 4.80325 4.28388104145648 inhibitor molregno 1415222 OC(c1ccc(F)c(F)c1)c2nc(c[nH]2)c3ccc(Cl)cc3 7864 3 1422930 predicted 4.94038673860079 3.48697624023721 inhibitor molregno 1422930 Nc1cnc(cn1)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F 8758 5 1422931 predicted 4.94038673860079 3.38735096054393 inhibitor molregno 1422931 Nc1ncc(cn1)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F 8758 5 751590 actual 3 6.50965047954658 enhancer molregno 751590 Fc1ccc(OCC(=O)Nc2nc(cs2)c3ccccn3)c(Cl)c1 4776 10 178225 predicted 3.92639839997677 5.40921511629647 enhancer molregno 178225 [I-].C[n+]1c2ccccc2c(Cl)c3[nH]c4ccccc4c13 284 3 644432 predicted 3.66307003377043 5.40737381088185 enhancer molregno 644432 [I-].C[n+]1c2ccccc2cc3[nH]c4cc(Cl)ccc4c13 284 4 644432 predicted 3.66307003377043 5.40737381088185 enhancer molregno 644432 [I-].C[n+]1c2ccccc2cc3[nH]c4cc(Cl)ccc4c13 284 4 1056363 predicted 3.6176215543933 5.31076035222917 enhancer molregno 1056363 [I-].C[n+]1c2ccccc2cc3[nH]c4ccc(Cl)cc4c13 191 3 1056359 predicted 3.71918662103674 5.28591374425477 enhancer molregno 1056359 [I-].C[n+]1c2ccc(Cl)cc2cc3[nH]c4ccccc4c13 284 4 1056359 predicted 3.71918662103674 5.28591374425477 enhancer molregno 1056359 [I-].C[n+]1c2ccc(Cl)cc2cc3[nH]c4ccccc4c13 284 4 553992 predicted 3.92639839997677 5.39632597839413 enhancer molregno 553992 [I-].C[n+]1c2cc(Cl)ccc2cc3[nH]c4ccccc4c13 284 2 553992 predicted 3.92639839997677 5.39632597839413 enhancer molregno 553992 [I-].C[n+]1c2cc(Cl)ccc2cc3[nH]c4ccccc4c13 284 2 1959842 predicted 4.47025955114996 2.71944302173405 inhibitor molregno 1959842 Oc1ccc(Nc2ncc(s2)C(=O)c3ccccc3Cl)cc1 10806 5 1618905 predicted 4.28419803921346 2.96785259914576 inhibitor molregno 1618905 [O-][N+](=O)C1=C(Cl)c2ccccc2N(Cc3ccccc3)C1=O 9483 4 384937 predicted 4.56995613869718 2.64759906704656 inhibitor molregno 384937 OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O 2935 3 191335 predicted 4.56820369805433 2.95481263019098 inhibitor molregno 191335 Nc1[nH]nc2c3ccccc3nc2c1c4ccccc4Cl 765 2 903072 actual 5.715 2.00043451177402 inhibitor molregno 903072 ON1N(C(=O)Nc2ccccc12)c3onc(c3)c4cccc(Cl)c4 6219 5 1822311 predicted 4.51435285964187 2.12873630796482 inhibitor molregno 1822311 Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4nccs4 9976 11 734813 actual 3 5.34748739690298 enhancer molregno 734813 Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-] 5988 16 734813 actual 3 5.34748739690298 enhancer molregno 734813 Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-] 5988 16 734813 actual 3 5.34748739690298 enhancer molregno 734813 Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-] 5988 16 1683844 predicted 4.57802613022436 3.42215825448005 inhibitor molregno 1683844 OC(=O)\C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])\CC(=O)c2ccc(Cl)cc2 6735 15 2058954 predicted 4.59621968632009 2.91350839960147 inhibitor molregno 2058954 FC(F)(F)Oc1ccc(cc1NC(=O)Nc2nccs2)c3cccnc3 11384 4 130901 predicted 3.19039047485589 5.14129137436917 enhancer molregno 130901 Cc1cc(c2ccc[nH]2)c3C(=O)Nc4ccc(F)c1c34 907 2 1960594 predicted 3 5.01463384558264 enhancer molregno 1960594 OC(=O)CN1C(=O)C(=Nc2ccc(F)cc12)Oc3cc(O)cc(O)c3 6635 4 1948538 predicted 3.07417422807538 5.27712972737279 enhancer molregno 1948538 Fc1cc2nc(c3cccnc3)n(C4CC4)c2cc1C#N 10755 3 557190 predicted 4.31939087953096 2.00043451177402 inhibitor molregno 557190 OC(=O)c1cccc(c1)n2nnnc2SCC(=O)c3ccccc3F 3886 3 2082340 predicted 5.07616808333535 3.35494032009197 inhibitor molregno 2082340 Fc1cccc(c1)C(=O)CC2OC(=O)c3ccccc23 8785 2 2082341 predicted 5.0145 2.99419600460761 inhibitor molregno 2082341 Fc1ccc(cc1)C(=O)CC2OC(=O)c3ccccc23 8785 2 2082339 predicted 5.0145 3.35494032009197 inhibitor molregno 2082339 Fc1ccccc1C(=O)CC2OC(=O)c3ccccc23 8785 2 888890 actual 3 5.21260809288144 enhancer molregno 888890 c1ccc2cc3[nH]c(nc3cc2c1)c4cccnc4 1902 21 873057 actual 3 5.28806501849961 enhancer molregno 873057 c1ccc(nc1)c2nc3c(ccc4ccccc34)[nH]2 1902 21 548213 predicted 4.37347718523608 4.03260599970402 inhibitor molregno 548213 Cl.Oc1c(nc2cnccn12)c3ccc4ccccc4c3 1062 2 565561 predicted 3.01143937264017 5.88710534715917 enhancer molregno 565561 O=C1Nc2cc(nn2c3ccccc13)c4ccccc4 3867 2 555945 predicted 3.24043802780452 5.13328089865722 enhancer molregno 555945 O=C1Nc2ccccc2/C/1=C/c3c[nH]c4ncccc34 734 2 1028910 actual 3 8.99995656838041 enhancer molregno 1028910 Cl.Oc1cccc(Nc2ncnc3c2oc4ccccc34)c1 5909 14 950906 actual 6.475 2.00043451177402 inhibitor molregno 950906 O=C(NC1=NC(=O)CS1)N2c3ccccc3Sc4ccccc24 5427 15 78560 predicted 4.50332312789968 3.20842335910985 inhibitor drug ALSTERPAULLONE [O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1 103 321 895546 actual 3 5.03476210625921 enhancer molregno 895546 Cc1cc2ccccn2c1C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-] 6512 14 805317 actual 3 5.15806815492241 enhancer molregno 805317 Cc1cccc(c1)N2C(=O)NC(=O)\C(=C\c3oc(cc3)[N+](=O)[O-])\C2=O 4640 39 757501 actual 5.487 2.00043451177402 inhibitor molregno 757501 Cc1nnc(Sc2oc3ccccc3n2)c4ccccc14 5205 22 1009254 actual 3 8.99995656838041 enhancer molregno 1009254 Oc1nc(CSc2nc3ccccc3s2)nc4ccccc14 5712 8 57353 predicted 3.0279840696594 5.07910255331033 enhancer molregno 57353 CN1C(=O)N=C2N(c3cccnc3)c4ccccc4N=C2C1=O 974 2 56942 predicted 3.03942344229957 5.50514101771269 enhancer molregno 56942 CN1C(=O)N=C2N(c3ccncc3)c4ccccc4N=C2C1=O 974 2 575371 predicted 3.32625630154851 5.16277661931816 enhancer molregno 575371 NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4=NOC(=S)N4 4021 2 786970 actual 6.168 2.00043451177402 inhibitor molregno 786970 Oc1ccc(cn1)C(=O)Nc2nnc(SCc3ccc(cc3)C#N)s2 2002 12 993823 actual 3 8.99995656838041 enhancer molregno 993823 CC(=O)Nc1ccccc1Nc2cc(C#N)c(cc2[N+](=O)[O-])C#N 5664 6 575350 predicted 3.38103622838451 5.06664497143732 enhancer molregno 575350 NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4=NNC(=O)O4 4021 2 1761707 predicted 3.24221146317742 5.30989083114858 enhancer molregno 1761707 [O-][N+](=O)c1ccc(cc1)C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3 3551 4 1761705 predicted 3.22357946614555 5.26368195914184 enhancer molregno 1761705 [O-][N+](=O)c1cccc(c1)C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3 9829 2 1582651 predicted 4.77012815077426 4.22533376646434 inhibitor molregno 1582651 Cc1cc2c(cc1C)[n+]([O-])c(C#N)c(NC(=O)c3ccc(s3)[N+](=O)[O-])[n+]2[O-] 5163 2 1151322 predicted 4.4332 3.45644116567787 inhibitor molregno 1151322 S=C1NN=C(N1c2cnc3ccccc3c2)c4ccncc4 4603 4 1151327 predicted 4.7967 3.74544211185742 inhibitor molregno 1151327 S=C1NN=C(N1c2ccc3ncccc3c2)c4ccncc4 4603 5 112171 predicted 4.43022097934733 3.53351023136982 inhibitor molregno 112171 Oc1ccc2ccc3[nH]c4ccccc4c3c2c1 1492 3 1236365 predicted 4.33425 2.59938200613699 inhibitor molregno 1236365 [O-][N+](=O)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 7830 2 2089732 predicted 4.5724431176276 3.73609630807346 inhibitor molregno 2089732 OC(=O)C1=Cc2ccc(cc2OC1=O)N(CC#C)CC#C 11609 2 2082336 predicted 4.3605 3.86806969978249 inhibitor molregno 2082336 [O-][N+](=O)c1cccc(c1)C(=O)CC2OC(=O)c3ccccc23 8785 2 559107 predicted 3.03631062318217 6.25860019940236 enhancer molregno 559107 O=C1NCc2ccccc2c3c1sc4ccccc34 3874 2 874532 actual 3 8.99995656838041 enhancer molregno 874532 Oc1c(Br)cc(Br)cc1CNc2cccc3cccnc23 4775 35 37102 predicted 3.33688281444909 5.34445839386403 enhancer molregno 37102 Brc1c(NC(=O)Nc2ccccc2)ccc3cnccc13 83 2 765719 predicted 4.36961309598954 2.79612282185709 inhibitor molregno 765719 OC(=O)\C=C/C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 6453 11 2078034 predicted 4.5545 3.2960112178235 inhibitor molregno 2078034 Fc1ccc(CNC(=O)\C=C\c2cccc(Cl)c2Cl)cc1 11498 2 1415427 predicted 4.53366751883414 2.4026656113757 inhibitor molregno 1415427 OC(c1cccc(Cl)c1)c2nc(c[nH]2)c3ccccc3Cl 7864 3 1405253 predicted 4.5921875 2.65566687240532 inhibitor molregno 1405253 OC(c1ccc(Cl)cc1)c2nc(c[nH]2)c3ccccc3Cl 7864 2 87456 predicted 3 5.13657001113939 enhancer molregno 87456 Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl 1755 2 1199486 predicted 3.03367464347437 5.11047547590592 enhancer molregno 1199486 Cc1ccccc1c2occ(CN3C=C(Cl)C(=O)C(=C3)Cl)n2 7677 2 1779400 predicted 4.815 3.04692859691886 inhibitor molregno 1779400 Cc1nc2ccccn2c1C(=O)NNC(=O)c3ccc(Cl)cc3Cl 9914 4 339128 predicted 5.25678491229497 2.40527307340261 inhibitor molregno 339128 NC(=N)c1ccc2[nH]c(Cc3nc4cc(Cl)c(Cl)cc4[nH]3)nc2c1 144 2 338709 predicted 5.25678491229497 2.8354760452209 inhibitor molregno 338709 NC(=N)c1ccc2[nH]c(Cc3nc4c(Cl)cc(Cl)cc4[nH]3)nc2c1 144 2 975960 predicted 4.7376425166387 3.41778049295003 inhibitor molregno 975960 Cc1oc2N=CN3CCN=C3c2c1C(=O)Nc4ccc(Cl)cc4F 6278 3 2076989 predicted 3.35849985087178 5.17922795445774 enhancer molregno 2076989 Cc1c2ccnc(Cl)c2cc3c4cn(C)ccc4nc13 11504 3 407881 predicted 4.43005159593194 4.19963622027194 inhibitor molregno 407881 COc1ccc2[nH]c3nc4ccnc(Cl)c4c(C)c3c2c1 3092 3 106393 predicted 3 5.50019554007722 enhancer molregno 106393 Clc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34 1263 3 37101 predicted 3.16312815077426 5.34445839386403 enhancer molregno 37101 Clc1c(NC(=O)Nc2ccccc2)ccc3cnccc13 83 2 1682955 predicted 4.41425 2.82545668725908 inhibitor molregno 1682955 Oc1ccc(\C=N\Nc2ccnc3cc(Cl)ccc23)cc1O 5127 30 1097104 predicted 5.32478401862443 3.19477874036454 inhibitor molregno 1097104 OC(=O)CSc1nnc(c2ccc(Cl)cc2)n1c3ccccc3 6460 2 1097104 predicted 5.32478401862443 3.19477874036454 inhibitor molregno 1097104 OC(=O)CSc1nnc(c2ccc(Cl)cc2)n1c3ccccc3 6460 2 742156 predicted 4.48972112327509 2.7059369612617 inhibitor molregno 742156 Cc1cc(Cl)cc2c(N=Nc3ccccc3C(=O)O)c(O)[nH]c12 5762 12 1959844 predicted 4.7367329612694 3.09269507715496 inhibitor molregno 1959844 Nc1cccc(Nc2ncc(s2)C(=O)c3ccccc3Cl)c1 10806 5 1489314 predicted 4.33425 3.41044506588646 inhibitor molregno 1489314 Cc1ccc(cc1)c2onc(c2)c3ccc(Cl)cc3 8963 2 2090510 predicted 4.3605 3.32379462979078 inhibitor molregno 2090510 OC1(N(C(=O)C=C1Cl)c2ccccc2)c3ccccc3 11641 2 1264877 predicted 4.42327662523001 2.95387561029381 inhibitor molregno 1264877 Cc1cc[n+]([O-])cc1C#Cc2cc(Cl)ccc2OCC(=O)O 7939 2 428544 predicted 3.24899504097308 5.18416534780723 enhancer molregno 428544 OS(=O)(=O)CCN1C(=S)S\C(=C\c2oc(cc2)c3cccc(Cl)c3)\C1=O 3274 2 583188 predicted 3.24714111849907 5.14634108035555 enhancer molregno 583188 OS(=O)(=O)CCN1C(=S)S\C(=C/c2oc(cc2)c3cccc(Cl)c3)\C1=O 3274 2 135895 predicted 5.27309101796465 2.64030183251909 inhibitor molregno 135895 Clc1cccc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 136110 predicted 5.27309101796465 2.64030183251909 inhibitor molregno 136110 Clc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1 1119 2 136109 predicted 4.60596601796465 2.64030183251909 inhibitor molregno 136109 Clc1ccc2C(=O)N3CCS[C@]3(c4ccccc4)c2c1 1119 3 135921 predicted 5.04278787452804 2.56394205387683 inhibitor molregno 135921 Clc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4 1119 2 135860 predicted 5.04278787452804 2.56394205387683 inhibitor molregno 135860 Clc1ccc(cc1)C23SCCN2C(=O)c4ccccc34 1119 2 135542 predicted 5.27309101796465 2.56394205387683 inhibitor molregno 135542 Clc1cccc2C(=O)N3CCSC3(c4ccccc4)c12 1119 2 725369 actual 3 5.36797678529459 enhancer molregno 725369 Fc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)c(F)c1 5803 2 536944 actual 3 8.99995656838041 enhancer molregno 536944 [O-][N+](=O)c1oc(cc1)C(=O)N2CCN(CC2)c3nc4c(F)cc(F)cc4s3 3936 14 1752549 predicted 3.19701251585523 5.12211009146841 enhancer molregno 1752549 NC(Cc1cc(I)c(Oc2cccc(c2)C(F)(F)F)c(I)c1)C(=O)O 1602 2 107333 predicted 3.10703153913906 4.99249929604819 enhancer molregno 107333 CC1=CC(=O)N(Cc2nc3cc(ccc3s2)C(F)(F)F)N=C1CC(=O)O 228 2 955726 actual 3 8.99995656838041 enhancer molregno 955726 [O-][N+](=O)c1cc(ccc1NC(=O)COC(=O)CNC(=O)c2cccs2)C(F)(F)F 6960 4 967267 predicted 4.94140077314261 2.44465443025192 inhibitor molregno 967267 NC1=C(C#N)C(c2cccc(F)c2)c3ccc(N)cc3O1 2528 9 894154 actual 5.556 2.00043451177402 inhibitor molregno 894154 NC1=C(C#N)C(c2ccc(F)cc2)c3ccc(N)cc3O1 2528 10 749737 predicted 4.43175 2.43787821474884 inhibitor molregno 749737 [Cl-].C[n+]1nc(Nc2cccc(F)c2)sc1c3ccc(cc3)C(=O)O 6305 3 912578 predicted 4.33725 2.44794339387373 inhibitor molregno 912578 Fc1ccc(cc1)c2nnc(S)n2c3ccc4OCCOc4c3 5598 11 382809 predicted 3.35133259414447 5.18040560780453 enhancer molregno 382809 Oc1cc(CN(c2ccc(cc2)C#N)n3cnnc3)ccc1F 2932 2 382794 predicted 3.35133259414447 5.18040560780453 enhancer molregno 382794 Oc1ccc(CN(c2ccc(cc2)C#N)n3cnnc3)cc1F 2932 2 292900 predicted 4.414 3.68881177583405 inhibitor molregno 292900 C[n+]1c2ccccc2cc3[nH]c4ccccc4c13.[O-]S(=O)(=O)C(F)(F)F 2089 7 513210 predicted 4.4642175982731 2.56302054634284 inhibitor molregno 513210 N#CC1=Cc2ccc(cc2CC1)c3cccnc3 3748 5 1094820 actual 4.828 2.00043451177402 inhibitor molregno 1094820 Nc1ccccc1C#Cc2ccc3[nH]ccc3c2 191 6 498175 predicted 3.03367464347437 5.70653927652608 enhancer molregno 498175 Cc1ccc(cc1)c2coc3NC(=O)c4cccn4c23 3557 3 1022211 predicted 3.14493889819624 5.03898118620461 enhancer molregno 1022211 Oc1c(ccc2ccccc12)C(=O)Nc3ccccn3 1762 13 598864 predicted 4.74396245607028 3.65496437657866 inhibitor molregno 598864 Nc1ncc(cc1c2ccc(cc2)C(=O)O)c3ccsc3 4207 2 731038 actual 3 8.99995656838041 enhancer molregno 731038 O=C(Nc1nc2c(CCc3ccccc23)s1)c4occc4 5008 23 598378 predicted 3.13272399711621 5.11696450809525 enhancer molregno 598378 [Cl-].COc1ccc2c3C[n+]4ccccc4NC(=O)c3oc2c1 4252 6 777445 actual 3 5.10473535052001 enhancer molregno 777445 Cc1ccnc(NC(=O)C2=Cc3ccccc3OC2=O)c1 583 13 2081139 predicted 5.13775 2.89325586554614 inhibitor molregno 2081139 COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)cn1 11515 27 1463058 predicted 4.33085912723241 4.90532043168392 both molregno 1463058 COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)C 8882 5 75885 predicted 5.45682397923405 2.51418509040006 inhibitor molregno 75885 Oc1cc2cnc(cc2cc1O)C(=O)Nc3ccccc3 1746 2 75870 predicted 5.65275 2.57816859108107 inhibitor molregno 75870 Oc1ccc2cc(ncc2c1O)C(=O)Nc3ccccc3 1746 3 267983 predicted 4.5352858099469 3.23713881750725 inhibitor molregno 267983 O=C1NS(=O)(=O)N(Cc2ccccc2)c3c1sc4ccccc34 1807 8 399771 predicted 4.78744116237 2.00043451177402 inhibitor molregno 399771 OC(=O)c1cccc(Nc2nc(cs2)c3ccc(O)cc3O)c1 3053 2 710835 predicted 4.42269179817519 2.66075675733862 inhibitor molregno 710835 Oc1ccc(cc1O)c2nc(c[nH]2)C(=O)c3cc(O)c(O)c(O)c3 4589 6 536658 predicted 4.52139839997677 4.07876298546779 inhibitor molregno 536658 Nc1nccc2ccc(cc12)c3ccc4nccn4c3.OC(=O)C(F)(F)F 3972 3 241514 predicted 4.38597064005667 2.87087151361493 inhibitor molregno 241514 COc1cccc(c1)n2c(O)c3ncnc3c4cccnc24 1982 2 240601 predicted 4.38597064005667 2.49839276144508 inhibitor molregno 240601 COc1ccc(cc1)n2c(O)c3ncnc3c4cccnc24 1982 2 598977 predicted 4.45352609893975 2.97797852010801 inhibitor molregno 598977 [Cl-].[Cl-].O\N=C\c1cc[n+](cc1)c2ccc(s2)[n+]3ccc(\C=N\O)cc3 4232 2 598975 predicted 4.34259010513105 2.72282381605348 inhibitor molregno 598975 [Cl-].[Cl-].O\N=C\c1cccc[n+]1c2ccc(s2)[n+]3ccccc3\C=N\O 4232 2 1589093 predicted 4.33425 2.8077900554094 inhibitor molregno 1589093 [O-][N+](=O)c1ccc(NC2=NCc3c(S2)[nH]c4ccccc34)cc1 9370 8 881296 actual 3 5.50060235056919 enhancer molregno 881296 OC(=O)CNc1nc(c2ccccc2)c3cc(ccc3n1)[N+](=O)[O-] 6487 9 243144 predicted 4.45330217049184 4.43644699748616 inhibitor molregno 243144 Oc1cc(cc(O)c1O)C(=O)NCc2cc(cc3nc(O)c(O)nc23)[N+](=O)[O-] 1860 6 739313 predicted 5.02559523913842 2.75957552678854 inhibitor molregno 739313 COc1ccccc1c2nc3c4ccccc4nc(S)n3n2 753 11 905155 actual 5.251 2.00043451177402 inhibitor molregno 905155 Sc1nnc(Cc2noc3ccccc23)n1c4ccccc4 7011 8 1072606 predicted 4.73799370562286 2.71829904047485 inhibitor molregno 1072606 N(c1ccccc1)c2nc(cs2)c3ccc4[nH]ncc4c3 7163 34 1797110 predicted 4.41498220701351 2.94276481014888 inhibitor molregno 1797110 Nc1cccc(c1)c2ccc3c(c2)sc4c(N)ncnc34 9836 2 1797098 predicted 4.85364839997677 2.94276481014888 inhibitor molregno 1797098 Nc1ccc(cc1)c2ccc3c(c2)sc4c(N)ncnc34 9836 2 1845937 predicted 4.80620991734741 2.46029109864908 inhibitor molregno 1845937 Nc1nc(cc(n1)c2nc3cccnc3[nH]2)c4ccccc4 5430 5 457972 predicted 4.65610917058056 2.981658118829 inhibitor molregno 457972 Oc1c(ncc2cccnc12)c3nnc(Cc4ccncc4)[nH]3 3413 3 1282954 predicted 4.31150487973808 4.73876702534195 inhibitor molregno 1282954 Cc1nc2ccccn2c1C(=O)N\N=C\c3ccc4no[n+]([O-])c4c3 8066 3 207581 predicted 4.37841891649162 3.09918699880941 inhibitor molregno 207581 COC(=O)N\N=C\c1ccc2c(c1)[n+]([O-])c3cc(C#N)c(N)cc3[n+]2[O-] 40 2 811637 predicted 3.00762624842678 5.08871295650432 enhancer molregno 811637 Cc1nnc2sc(nn12)c3ccc(NC(=O)c4cccnc4)cc3 5139 2 529785 predicted 4.31715798266102 2.12351715281181 inhibitor molregno 529785 Cc1csc2nc(nc(Nc3ccncn3)c12)c4ccccn4.OC(=O)C(F)(F)F 3983 5 2075092 predicted 4.73060033481416 3.08813539200297 inhibitor molregno 2075092 C1Cc2c(oc3ccccc23)c4ccccc14 11463 2 445767 predicted 3 6.04978830596646 enhancer drug PERSICARIN [K+].COc1cc(ccc1O)C2=C(OS(=O)(=O)[O-])C(=O)c3c(O)cc(O)cc3O2 3319 2 1289370 predicted 3 5.06812189156564 enhancer molregno 1289370 COC(=O)C1=C(C(=O)OC)C(=O)C2=C(S1)C(=O)C(=C(S2)C(=O)OC)C(=O)OC 3086 3 221421 predicted 3.08667737021135 5.53624963263432 enhancer molregno 221421 Cc1cccc2C(=O)C=C(Oc12)c3ccccc3 230 17 243042 predicted 3.00228787452803 5.53624963263432 enhancer molregno 243042 Cc1cccc2OC(=CC(=O)c12)c3ccccc3 230 2 17916 predicted 3.09596058919497 6.06134226891371 enhancer molregno 17916 Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2 230 8 243284 predicted 3.00381718835832 5.26716290059764 enhancer drug 7-METHYLFLAVONE Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3 1072 2 221419 predicted 3.05360342175919 5.49763692903323 enhancer drug 6-METHYLFLAVONE Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3 230 26 62073 actual 3 6.38021124171161 enhancer molregno 62073 CCc1ccc2C(=O)c3ccccc3C(=O)c2c1 623 19 2075093 predicted 4.73060033481416 2.15102405581829 inhibitor molregno 2075093 Oc1ccc2c3CCc4ccccc4c3oc2c1 5456 2 2075097 predicted 4.59980033481416 2.15102405581829 inhibitor molregno 2075097 Oc1ccc2CCc3c(oc4ccccc34)c2c1 5456 2 222080 predicted 4.39168233158995 3.71469854308719 inhibitor molregno 222080 Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3O 230 17 2076204 predicted 4.3605 2.99219693898415 inhibitor molregno 2076204 CSc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2 1072 2 2076202 predicted 4.4575 3.23331920758044 inhibitor molregno 2076202 COc1ccccc1C2=CC(=O)c3ccc(O)cc3O2 1072 2 234302 predicted 4.91278867192686 2.96061950555126 inhibitor molregno 234302 Cc1c(oc2cc(cc(O)c12)c3ccccc3)C(=O)O 2281 2 85759 predicted 4.41 3.20517914207079 inhibitor molregno 85759 Oc1ccc(CC2=COc3cc(O)ccc3C2=O)cc1 53 2 407865 predicted 4.32430927771128 2.00043451177402 inhibitor molregno 407865 Oc1cc(O)cc(c1)c2ccc3cc(O)cc(O)c3c2 3065 2 651417 predicted 4.34113249388 2.85119115769615 inhibitor molregno 651417 Oc1cccc(c1O)c2ccc3c(O)c(O)ccc3c2 4448 2 177056 predicted 4.33934843603376 2.88983436487551 inhibitor molregno 177056 Oc1ccc(cc1O)c2ccc3cc(O)c(O)cc3c2 283 5 407866 predicted 4.32430927771128 2.39705974756507 inhibitor molregno 407866 Oc1ccc2cc(ccc2c1)c3cc(O)c(O)c(O)c3 283 4 651451 predicted 4.33884461935196 2.85119115769615 inhibitor molregno 651451 Oc1ccc(cc1O)c2ccc3c(O)c(O)ccc3c2 283 3 40360 predicted 4.63475 3.39703550061274 inhibitor molregno 40360 COc1cccc(Sc2c(oc3ccccc23)C(=O)O)c1 903 3 743529 actual 5.87 2.00043451177402 inhibitor molregno 743529 COc1ccc(cc1)C2=CC(=O)Oc3c(O)c(O)ccc23 634 25 204175 predicted 4.34673282903667 6.09265405765226 enhancer molregno 204175 COC(=O)c1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 170 3 1430864 predicted 3.20597718523608 4.98209536717493 enhancer molregno 1430864 CC(C)OC(=O)c1oc2C(=O)c3ccccc3C(=O)c2c1 8802 2 97100 predicted 3 5.16989590833385 enhancer molregno 97100 O[C@H]1[C@H](OC(=O)c2c(O)ccc3ccccc23)C=CC1=O 2099 6 96875 predicted 3 4.98365653224892 enhancer molregno 96875 O[C@@H]1C=CC(=O)[C@H]1OC(=O)c2c(O)ccc3ccccc23 2099 6 335590 predicted 4.62972120498441 2.32410460901928 inhibitor molregno 335590 COc1cc(\C=C\2/Oc3cc(O)cc(O)c3C2=O)ccc1O 1223 6 1334838 predicted 4.70343123478125 2.57508718242639 inhibitor molregno 1334838 COc1ccc(cc1O)C2=C(O)C(=O)c3ccc(O)cc3O2 1072 2 373579 predicted 5.4315 2.00043451177402 inhibitor molregno 373579 COc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2 1072 2 373580 predicted 4.621 2.05063102645544 inhibitor molregno 373580 COc1ccc2C(=O)C=C(Oc2c1O)c3ccc(O)c(O)c3 1072 2 504237 predicted 4.7583434110877 2.59994445996321 inhibitor drug GERALDOL COc1cc(ccc1O)C2=C(O)C(=O)c3ccc(O)cc3O2 1072 20 713680 predicted 5.4315 2.30723295859202 inhibitor molregno 713680 COc1cc(O)cc2OC(=CC(=O)c12)c3ccc(O)c(O)c3 1072 2 391909 predicted 4.7858624695625 2.00043451177402 inhibitor drug PSI-TECTORIGENIN COc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3 2967 2 410368 predicted 4.63370664952283 2.19432127656126 inhibitor drug 4'-HYDROXYWOGONIN COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccc(O)cc3 1072 5 85900 actual 6.242 2.00043451177402 inhibitor drug HISPIDULIN COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3 1072 45 489868 predicted 5.4315 2.00043451177402 inhibitor molregno 489868 COc1c(O)c(O)c(O)c2C(=O)C=C(Oc12)c3ccccc3 1072 2 247700 predicted 4.70343123478125 2.63090305583728 inhibitor molregno 247700 COc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O 1072 2 410408 predicted 4.75235 2.48515142374211 inhibitor molregno 410408 CC(OC(=O)CCC(=O)O)c1cc2C(=O)c3ccsc3C(=O)c2s1 3085 2 410407 predicted 4.9245 2.50783742152156 inhibitor molregno 410407 OC(=O)CCCC(=O)OCc1cc2C(=O)c3ccsc3C(=O)c2s1 3086 2 285452 predicted 6.639 2.00043451177402 inhibitor drug EUPAFOLIN COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)c(O)c3 1072 49 1627889 predicted 3 5.26500417726848 enhancer molregno 1627889 Fc1ccc(cc1Br)[C@H]2C3=C(COCC3=O)NC4=C2S(=O)(=O)CC4 1439 5 1627904 predicted 3 5.26500417726848 enhancer molregno 1627904 Fc1ccc(cc1Br)[C@@H]2C3=C(COCC3=O)NC4=C2S(=O)(=O)CC4 1439 5 1826090 predicted 3.14916769407376 5.16835508977973 enhancer molregno 1826090 Fc1ccc(cc1Br)C2C3=C(COC3=O)NC4=C2S(=O)(=O)CCC4 1439 5 829461 actual 3 8.99995656838041 enhancer molregno 829461 Brc1ccc(CNc2ccc3ncccc3c2)cc1 6411 12 736754 actual 3 8.99995656838041 enhancer molregno 736754 Oc1ccc2ccccc2c1CNc3ccc(Br)cn3 4775 12 957359 predicted 3.03550255650241 5.20199259176292 enhancer molregno 957359 Oc1ccc(CNc2ccccc2Br)c3cccnc13 6107 5 941252 predicted 3.17601466207913 6.03582947824919 enhancer molregno 941252 Oc1ccc(Br)cc1CNc2cnc3ccccc3c2 4775 10 647530 predicted 3.23491744114434 5.16696645557391 enhancer molregno 647530 CS(=O)(=O)c1ccc(cc1)n2cncc2c3ccc(Br)cc3 4436 2 1138109 predicted 3.20204950439953 5.27165168257987 enhancer molregno 1138109 NC(=S)c1cn(nc1c2ccc(Br)cc2)c3ccc(cc3)S(=O)(=O)N 7426 3 542422 predicted 5.26120809456392 3.75643245901446 inhibitor molregno 542422 CC1=Nc2ccccc2C(=O)N1NCc3ccc(Cl)c(Cl)c3 3958 3 175018 predicted 4.43815579280627 2.77755743478823 inhibitor molregno 175018 CNc1cc2N(C)C(=O)C(=Cc2cn1)c3c(Cl)cccc3Cl 337 6 899852 actual 3 5.12240640009291 enhancer molregno 899852 Clc1ccc(C(=O)NCC(=O)OCc2ccccc2)c(Cl)c1 6709 2 999331 actual 3 8.99995656838041 enhancer molregno 999331 CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c3ccc(Cl)cc3 4921 17 734796 actual 3 5.34748739690298 enhancer molregno 734796 Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1c3ccccc3 5378 5 703059 predicted 3 5.57508226537453 enhancer molregno 703059 Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1 2749 3 1405149 predicted 5.24695428637964 2.77911429632344 inhibitor molregno 1405149 OC(c1ccccc1)c2nc(c[nH]2)c3ccc(Cl)cc3 7864 2 18926 predicted 4.87351508666742 3.68287112399121 inhibitor molregno 18926 Cc1nc(c2ccc(Cl)cc2)c(s1)c3ccc(cc3)S(=O)(=O)N 1978 4 19034 predicted 4.87351508666742 3.44682620680946 inhibitor molregno 19034 Cc1nc(c2ccc(cc2)S(=O)(=O)N)c(s1)c3ccc(Cl)cc3 1978 4 910853 actual 3 5.06963592814139 enhancer molregno 910853 [O-][N+](=O)c1ccc(cc1)C(=O)N2CCSC2c3ccccc3Cl 4793 11 1367269 predicted 3.00881591862081 5.13046624823904 enhancer molregno 1367269 CS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)c3ccc(Cl)s3)cc1 8650 9 915130 actual 5.679 2.00043451177402 inhibitor molregno 915130 Clc1ccc(s1)S(=O)(=O)Nc2ccccc2C(=O)NCc3occc3 5047 17 926092 actual 3 8.99995656838041 enhancer molregno 926092 Clc1ccc(\C=C\2/SC(=S)N(CC(=O)NC3CS(=O)(=O)C=C3)C2=O)cc1 6385 8 809678 actual 6.372 2.00043451177402 inhibitor molregno 809678 [Br-].C[n+]1c2SCC(=Nn2c3ccccc13)c4ccc(Cl)cc4 4135 14 405291 predicted 3.07784270725055 5.02787681691596 enhancer molregno 405291 Cl.NC(=N)c1ccc2nc(\C=C\c3ccccc3Cl)[nH]c2c1 3047 4 405291 predicted 3.07784270725055 5.02787681691596 enhancer molregno 405291 Cl.NC(=N)c1ccc2nc(\C=C\c3ccccc3Cl)[nH]c2c1 3047 4 405302 predicted 3.07784270725055 5.02787681691596 enhancer molregno 405302 Cl.NC(=N)c1ccc2nc(\C=C/c3ccccc3Cl)[nH]c2c1 3047 4 405302 predicted 3.07784270725055 5.02787681691596 enhancer molregno 405302 Cl.NC(=N)c1ccc2nc(\C=C/c3ccccc3Cl)[nH]c2c1 3047 4 1524785 predicted 3.9225 5.01661337871226 enhancer molregno 1524785 NC(=O)CNc1nc(nc2ccccc12)c3ccc(Cl)cc3 9106 2 1682524 actual 6.193 2.00043451177402 inhibitor molregno 1682524 Clc1cccc(\C=N/NC(=O)c2oc(Cn3cccn3)cc2)c1 7331 3 901464 predicted 4.70307644827306 2.60306328596507 inhibitor molregno 901464 Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 5325 8 931013 predicted 4.38839762205344 3.49212460931496 inhibitor molregno 931013 CC(=O)Nc1cccc(c1)c2csc(Nc3ccc(Cl)cn3)n2 3667 22 1029177 predicted 4.42070232409803 3.64791357342524 inhibitor molregno 1029177 CC(=O)Nc1ccc(cc1)c2csc(Nc3ccc(Cl)cn3)n2 5505 10 350616 predicted 3.27927640025448 5.09145329910399 enhancer molregno 350616 NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc3ccncc3 2694 2 350617 predicted 3.20143369300393 5.09145329910399 enhancer molregno 350617 NC(=O)c1c(SCc2ccccc2Cl)nsc1Nc3ccncc3 2694 2 214080 predicted 4.46326146403722 3.28738303691652 inhibitor molregno 214080 Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(N)nc3nc4ccccc4n23 1620 2 107540 predicted 4.37137789928478 3.84374216216822 inhibitor molregno 107540 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3cnc(C)c3 1861 9 1285689 predicted 4.34990765702829 2.9189166591281 inhibitor molregno 1285689 Cc1ccc(cc1)C(=O)N\N=C(\CC(=O)c2cccs2)/C(F)(F)F 4803 21 73477 predicted 3.90609681393188 5.43771004452672 enhancer molregno 73477 CCC(=O)Nc1c(ccc2ccccc12)C(O)(C(F)(F)F)C(F)(F)F 1375 5 872761 actual 5.273 2.00043451177402 inhibitor molregno 872761 Cc1cc2ncn(C(=O)c3ccc(F)cc3)c2cc1C 5327 2 86418 predicted 4.89815463885564 3.06357509502275 inhibitor molregno 86418 Cc1ccc(N)c2C(=O)C=C(Oc12)c3ccc(N)c(F)c3 230 2 1147172 predicted 4.49375 3.28551165122963 inhibitor molregno 1147172 Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)O 7496 2 1403108 predicted 3.08896438137548 5.29010636364998 enhancer molregno 1403108 CC(O)(c1cccc(F)c1)c2nc(cs2)c3ccncc3 8714 3 977450 predicted 3.15997822355674 5.12181502824837 enhancer molregno 977450 Fc1cccc(c1)c2nc(CCNC(=O)c3cccs3)cs2 6842 6 906021 predicted 3.1430730616887 5.11134639509835 enhancer molregno 906021 Fc1ccc(cc1)c2nc(CCNC(=O)c3cccs3)cs2 6842 8 871893 actual 3 5.65854134728041 enhancer molregno 871893 Fc1ccccc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2 5803 4 1686938 predicted 5.78154890259396 2.23619760473075 inhibitor molregno 1686938 Fc1ccc(\C=N\n2c(S)nnc2COc3ccccc3)cc1 6412 12 1346438 predicted 3.00758200363292 4.98403267974369 enhancer molregno 1346438 C\C(=N/Nc1nc(cs1)c2ccc(I)cc2)\c3ccccn3 5160 5 936382 actual 3 5.01737409606942 enhancer molregno 936382 Cc1cccc2c3nc4ccccc4nc3n(C)c12 4859 16 95367 predicted 3.49116932727663 5.40526799259833 enhancer molregno 95367 Nc1ccc2c(N)c3Cc4ccccc4c3nc2c1 1413 2 95385 predicted 3.153417671777 5.40526799259833 enhancer molregno 95385 Nc1ccc2nc3c(Cc4ccccc34)c(N)c2c1 1413 2 429502 predicted 3.17531782783484 5.11081870238271 enhancer molregno 429502 Cn1c2c(CC(=O)Nc3cccnc23)c4ccccc14 3286 5 715407 predicted 3.35498353651914 6.6233144508609 enhancer molregno 715407 COc1ccc2cc([nH]c2c1)c3n[nH]c4ccccc34 1234 2 1216920 predicted 4.98982142857143 3.01251194644535 inhibitor molregno 1216920 NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1 2528 7 37352 predicted 3.24565647598264 5.14562326787685 enhancer molregno 37352 O=C(Nc1ccccc1)Nc2ccc3ccncc3c2 87 2 243497 predicted 3.5855 5.51287982778039 enhancer molregno 243497 O=C1NCCc2c([nH]c3cccc1c23)c4cccnc4 1230 2 1271249 predicted 3.22821245607028 5.40165135390588 enhancer molregno 1271249 Oc1c2c(CCc3ccccc23)nn1c4ccccn4 7997 4 1686378 predicted 3.2989613096794 5.1528596478101 enhancer molregno 1686378 OC(=O)C(F)(F)F.C=CC(=O)Nc1cccc(Oc2cc[nH]c3nccc23)c1 7212 11 194271 predicted 4.29718194285994 2.66259674935714 inhibitor molregno 194271 Cc1ccc(cc1)C(=O)Nc2nc(O)c3ccccc3n2 1069 2 215495 predicted 3 6.31414598625972 enhancer molregno 215495 Cn1cnc2C(=O)N(Cc3occc3)c4ccccc4c12 132 2 1348349 predicted 4.4805 2.7445943161097 inhibitor molregno 1348349 O=C1CC(C(=O)N1)c2c([nH]c3ccccc23)c4ccc[nH]4 8553 6 894314 actual 5.503 2.00043451177402 inhibitor molregno 894314 CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1c3cccs3 6328 4 2081286 predicted 4.39283333333333 2.90554370365877 inhibitor molregno 2081286 [O-][N+](=O)c1ccc2N(C=C)N(Cc3ccccc3)C(=O)c2c1 8680 2 207092 predicted 4.95564817310489 2.99117740725938 inhibitor molregno 207092 Oc1ccc(NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 1629 7 407032 predicted 4.51461021574146 2.2257038919569 inhibitor molregno 407032 Oc1ccc(cc1O)C(=O)N\N=C\c2c[nH]c3ccccc23 3108 16 1685488 predicted 4.41099654811267 2.86536184692817 inhibitor molregno 1685488 Oc1ccc(\C=N/c2sc3CCCCc3c2C#N)cc1[N+](=O)[O-] 5363 15 439661 predicted 5.16175066962833 2.97444289228051 inhibitor molregno 439661 Cc1cc(\C=C\2/SC(=S)NC2=O)c(C)n1c3cccc(c3)[N+](=O)[O-] 3184 2 315218 predicted 4.34235602492205 4.36780843080001 inhibitor molregno 315218 O=C(Nc1nccs1)c2ncsc2CCOC(=O)c3ccccc3 2456 2 931776 actual 5.304 2.00043451177402 inhibitor molregno 931776 Cc1ccc(cc1)S(=O)(=O)NN2C(=S)S\C(=C/c3cccnc3)\C2=O 2600 7 962894 predicted 4.2895291112861 2.63552225892644 inhibitor molregno 962894 Cc1ccc(cc1)S(=O)(=O)NN2C(=S)S\C(=C/c3ccccn3)\C2=O 2600 9 1079185 predicted 4.53291799200824 3.15557078446902 inhibitor molregno 1079185 OCCNc1ncnc2oc(c3occc3)c(c4occc4)c12 7225 8 772466 actual 3 5.30756086282294 enhancer molregno 772466 CC(=O)NC(c1cccs1)c2cc(c3cccnc3c2O)[N+](=O)[O-] 5179 38 490832 predicted 4.39275 2.37704186592493 inhibitor molregno 490832 NS(=O)(=O)c1ccc(NNC(=O)C2=Cc3ccccc3OC2=O)cc1 3649 2 440838 predicted 4.304 3.27241585263862 inhibitor molregno 440838 NS(=O)(=O)c1ccc(N\C=C\2/C(=O)Nc3ccc(cc23)C(=O)O)cc1 2114 3 939357 actual 3 5.32735893438633 enhancer molregno 939357 [O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N2CCC(=N2)c3ccccc3 6398 15 712869 predicted 4.40415 3.36275921229784 inhibitor molregno 712869 [Cl-].C[n+]1cc2Sc3ccc(N)cc3Nc2c4ccccc14 4600 3 943008 predicted 4.47156571678659 2.79417584644025 inhibitor molregno 943008 COc1ccc(cc1OC)c2nn3c(nnc3s2)c4ccccn4 5362 14 845615 actual 3 8.99995656838041 enhancer molregno 845615 COc1ccccc1Nc2nnc(SCC3=CC(=O)N4C=CSC4=N3)s2 6294 12 947044 actual 3 5 enhancer molregno 947044 Cc1ccc(NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3)cc1 6756 3 102803 predicted 3.00673492869487 5.25009777003861 enhancer molregno 102803 [O-][N+](=O)c1ccc2OC(Cc2c1)C(c3ccccc3)n4cnnn4 1477 2 213430 predicted 4.42609951533855 3.18374935593071 inhibitor molregno 213430 Oc1cc(cnc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 1648 2 242630 predicted 4.48779510697821 2.91180638540351 inhibitor molregno 242630 Nc1ccccc1C(=O)NCc2cc(cc3nc(O)c(O)nc23)[N+](=O)[O-] 1874 6 829572 actual 3 5.52476288915489 enhancer molregno 829572 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCc2nc3ccccc3[nH]2 6259 7 777959 actual 3 5.32735893438633 enhancer molregno 777959 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(s3)[N+](=O)[O-])cc2)n1 5325 24 944415 actual 3 5.34748739690298 enhancer molregno 944415 CC(=O)Nc1ccc(cc1)C(=O)NNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] 6317 4 1746401 predicted 4.34925 2.83888664710204 inhibitor molregno 1746401 Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4sccc4[nH]3)c2 9744 4 1031976 predicted 4.31896674869088 2.89451336259545 inhibitor molregno 1031976 CCc1cc2c(N=Nc3c(O)[nH]c4ccccc34)ncnc2s1 5783 8 798832 predicted 4.32172172325988 3.11291890846709 inhibitor molregno 798832 Cc1sc2ncnc(N=Nc3c(O)[nH]c4ccccc34)c2c1C 5783 14 702333 predicted 5.717 2.82222959611721 inhibitor molregno 702333 Nc1ccc(Nc2ncnc3c4cc(N)ccc4sc23)cc1 191 2 702268 predicted 5.70925 2.84312589033585 inhibitor molregno 702268 Nc1cccc(Nc2ncnc3c4cc(N)ccc4sc23)c1 191 3 1683226 actual 5.09 2.00043451177402 inhibitor molregno 1683226 Sc1nnc(c2ccncc2)n1\N=C\C=C\c3ccccc3 5560 11 1140074 predicted 3.31231458644002 5.42573824252998 enhancer molregno 1140074 Nc1ncnc(n1)n2c(Nc3cccc(O)c3)nc4ccccc24 7435 3 1697502 predicted 4.30033314955336 3.06089353032741 inhibitor molregno 1697502 Oc1c(\C=N\NC(=O)Cn2nnc(n2)c3ccccc3)cccc1[N+](=O)[O-] 4871 14 1328509 predicted 4.28953097796936 2.99369972918903 inhibitor molregno 1328509 Oc1ccc(cc1\C=N\NC(=O)Cn2nnc(n2)c3ccccc3)[N+](=O)[O-] 4871 11 1790667 predicted 3.07784270725055 5.58207659348852 enhancer molregno 1790667 Cn1cc(cn1)c2cnc3nnn(Cc4ccc5nccn5c4)c3n2 9940 5 1699014 actual 5.256 2.00043451177402 inhibitor molregno 1699014 C\C(=N\O)\c1ccc2ccc3ccccc3c2c1 7285 11 1431401 predicted 3.3496205169508 5.53420159655086 enhancer molregno 1431401 CN1C(=O)c2ccccc2C(=C)c3cc(O)ccc13 8810 4 850460 actual 5.348 2.00043451177402 inhibitor molregno 850460 Cc1ccc2[nH]c(C(=O)O)c(c3ccccc3)c2c1 5270 12 920184 actual 3 5.0871501757189 enhancer molregno 920184 OC1=CC(=O)N(Cc2ccccc2)c3ccccc13 5528 9 864676 actual 5.286 2.00043451177402 inhibitor molregno 864676 Cc1c(C(=O)O)c2cc(O)ccc2n1c3ccccc3 6970 3 1101146 actual 6.178 2.00043451177402 inhibitor molregno 1101146 CNc1ccc(cc1)C2(O)C(=O)c3ccccc3C2=O 7321 1 2092904 predicted 5.0145 3.23643524597365 inhibitor molregno 2092904 C=C1CC2(OC1=O)C(=O)N(CCC#C)c3ccccc23 7255 2 1422247 predicted 4.41004876106651 2.00043451177402 inhibitor molregno 1422247 OC(=O)c1ccc(O)c(Cc2ccc3cc[nH]c3c2)c1 8750 2 548984 predicted 4.3795 3.06711881593127 inhibitor molregno 548984 Cl.ONc1ccc(cc1)S(=O)(=O)c2cccc3ccccc23 2361 2 873992 actual 3 8.99995656838041 enhancer molregno 873992 Cc1oc(cc1COc2cccc3cccnc23)C(=O)O 4962 21 922592 actual 3 5.14017870316504 enhancer molregno 922592 COC(=O)c1ccc(OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-])cc1 6155 6 347855 predicted 4.36234623944472 4.62392695100293 both molregno 347855 Cn1c2c(CSc3ccccc23)c4ccc(O)cc14 2688 2 135960 predicted 5.1870995624669 3.56833391217569 inhibitor molregno 135960 O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14 1119 2 135336 predicted 5.26641022600963 4.09591724644076 inhibitor molregno 135336 S=C1N2CCSC2(c3ccccc3)c4ccccc14 1119 2 1464371 predicted 3 5.10586123142053 enhancer molregno 1464371 CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br 7983 2 78071 predicted 4.28406801982938 2.69464397890105 inhibitor molregno 78071 Cc1cc(Br)c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N 595 7 796700 actual 5.966 2.00043451177402 inhibitor molregno 796700 COC(=O)CNc1c(nc2ccc(Br)cn12)c3ccccc3 5334 14 909219 predicted 3.01024585884638 5.03146765217208 enhancer molregno 909219 CCOc1ccc(Br)cc1C2=NN(C(O2)c3ccc(s3)[N+](=O)[O-])C(=O)C 6410 24 933137 actual 8.337 2.00043451177402 inhibitor molregno 933137 CN1C(=O)NC(=O)c2c1nc(Br)n2CCCSc3oc4ccccc4n3 3614 11 1623425 predicted 4.33425 3.90760416817428 inhibitor molregno 1623425 NNC(=O)c1cn(nc1c2ccc(Br)cc2)c3ccc(cc3)S(=O)(=O)N 7426 5 553177 predicted 4.29181913082826 4.44078864128402 enhancer molregno 553177 Cl.CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-] 2902 10 803563 actual 3 5.0871501757189 enhancer molregno 803563 OC(COc1ccc(Br)cc1)CN2C(=O)c3ccccc3S2(=O)=O 5232 7 1366782 predicted 4.3305 3.40380192972845 inhibitor molregno 1366782 Clc1cccc(CN2C=NC(=O)c3sc(nc23)N4CCOCC4)c1Cl 8634 5 919142 actual 3 5.05217801166507 enhancer molregno 919142 [Br-].Cn1c[n+](Cc2cc(Cl)ccc2OC(F)F)c3ccccc13 6658 2 520865 predicted 4.34725 3.42506257745289 inhibitor molregno 520865 C[C@@H]1CN(Cc2ccc(nc2)c3ccc(F)c(Cl)c3)C(=O)O1 3678 2 252889 predicted 3.13767946206305 5.14685827516531 enhancer molregno 252889 Oc1ccc2ncnc(NCCc3ccc(Cl)cc3)c2c1 2018 3 891792 actual 6.311 2.00043451177402 inhibitor molregno 891792 NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13 6954 7 891792 actual 6.311 2.00043451177402 inhibitor molregno 891792 NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13 6954 7 891792 actual 6.311 2.00043451177402 inhibitor molregno 891792 NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13 6954 7 944599 actual 3 4.98262590393058 enhancer molregno 944599 CCOC(=O)Cn1c(nc2ccccc12)c3ccc(Cl)nc3 5519 6 844296 actual 6.496 2.00043451177402 inhibitor molregno 844296 Clc1cccc(c1)N2C(=O)CC(NNc3ccccc3)C2=O 5900 10 1412856 predicted 4.8145 2.55969319850136 inhibitor molregno 1412856 COc1ccc(c(OC)c1)n2c(S)nnc2c3ccc(Cl)cc3 5598 2 827731 actual 4.91 2.00043451177402 inhibitor molregno 827731 COc1cc(c(OC)cc1Cl)n2c(S)nnc2c3ccccc3 5598 8 1339564 predicted 4.344 3.48577794500368 inhibitor molregno 1339564 Clc1ccccc1C2SCCC(=O)N2NC(=O)c3ccncc3 8503 3 301594 predicted 4.43659108677496 2.93622588494497 inhibitor molregno 301594 CS(=O)(=O)c1ccc(cc1)N(Cc2ccsc2)C(=O)Nc3ncc(Cl)s3 2359 2 301593 predicted 4.98917300343961 2.93622588494497 inhibitor molregno 301593 CS(=O)(=O)c1ccc(cc1)N(Cc2cccs2)C(=O)Nc3ncc(Cl)s3 2359 2 854394 predicted 4.29378630587543 2.71942468350199 inhibitor molregno 854394 Cc1ccc(OCc2nnc(S)n2c3ccc(Cl)cc3)cc1 5834 6 713524 actual 5.681 2.00043451177402 inhibitor molregno 713524 Cc1ccc(N2C(=S)NN=C2c3ccc(Cl)cc3)c(C)c1 4603 13 713427 predicted 5.04355799612994 2.4265870343615 inhibitor molregno 713427 Cc1ccc(N2C(=S)NN=C2c3cccc(Cl)c3)c(C)c1 4603 2 248655 predicted 4.4585 2.68609394093028 inhibitor molregno 248655 Clc1ccc(cc1)c2cnc3c(ncnc3n2)N4CCOCC4 1294 2 549621 predicted 3.15994814279708 5.31277898937676 enhancer molregno 549621 Cl.CN(\N=C\c1cnc2ccc(Cl)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-] 2902 3 1617633 predicted 4.33425 2.41479599509602 inhibitor molregno 1617633 CCCc1onc(c2oc(Cl)cc2)c1c3ccccc3 9471 3 2074661 predicted 4.38108782773029 2.90665013602941 inhibitor molregno 2074661 COc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3 3739 3 762693 actual 4.886 2.00043451177402 inhibitor molregno 762693 OC(=O)C(CC(=O)c1ccccc1)Nc2ccccc2Cl 5976 18 797672 predicted 4.34458072948803 3.50432251736666 inhibitor molregno 797672 Clc1ccc(cc1)S(=O)(=O)NCC(c2occc2)S(=O)(=O)c3cccs3 4939 8 986715 predicted 3.01299497933588 5.30116566881863 enhancer molregno 986715 OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cc(ccc2Cl)C(=O)O 5635 5 1575447 predicted 6.80608376795694 2.73455634159723 inhibitor molregno 1575447 Cc1ccc(cc1)N2C(SCC2=O)c3ccc(Cl)cc3 3739 3 32826 predicted 4.28407707824282 3.00804346542693 inhibitor molregno 32826 CC1(C)OC(=Nc2ccc(cc12)c3ccccc3Cl)S 559 2 1028845 actual 4.799 2.00043451177402 inhibitor molregno 1028845 COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F 450 7 1334055 predicted 4.50825 3.67396318923232 inhibitor molregno 1334055 COc1ccc(CS(=O)(=O)\C=C\c2c(F)cc(F)cc2F)cc1N 7461 3 1562807 predicted 4.42553498242811 2.4809446892881 inhibitor molregno 1562807 OC(=O)CNC(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1 5821 9 777922 actual 6.911 2.00043451177402 inhibitor molregno 777922 Fc1cccc(c1)C(=O)N2CCN=C2SCc3cccnc3 5766 5 877196 actual 6.258 2.00043451177402 inhibitor molregno 877196 Fc1ccccc1C(=O)N2CCN=C2SCc3cccnc3 5766 4 307235 predicted 4.30898952845671 3.574203537275 inhibitor molregno 307235 Cc1[nH]c(c(C)c1c2ccnc(Nc3ccc(F)cc3)n2)[N+](=O)[O-] 2398 4 549606 predicted 3.24220639068878 5.14078168141313 enhancer molregno 549606 Cl.CN(\N=C\c1cnc2ccc(F)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-] 2902 3 477954 predicted 4.47488272569603 2.93445867582297 inhibitor molregno 477954 CCNc1nc2sc(nc2c3c1ncn3C)c4ccc(F)cc4 3425 4 1102532 actual 7.309 2.00043451177402 inhibitor molregno 1102532 COc1ccc(cc1)C2SCC(=O)N2c3ccc(F)cc3 3739 3 741508 actual 6.662 2.00043451177402 inhibitor molregno 741508 COC(=O)c1c2CSCn2c(c3ccc(F)cc3)c1C(=O)OC 5806 4 2075003 predicted 7.00275 2.55311580372859 inhibitor molregno 2075003 Cc1ccc(cc1)C2SCC(=O)N2c3ccc(F)cc3 3739 3 1752543 predicted 3.09273336039555 5.12676127073981 enhancer molregno 1752543 COc1ccc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I 1602 2 735121 actual 3 5.41017446508905 enhancer molregno 735121 [Cl-].Cc1cc[n+](c2ccccc2)c3ccccc13 5640 15 909095 predicted 4.43442396237544 2.86237209693904 inhibitor molregno 909095 [I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 24 909095 predicted 4.43442396237544 2.86237209693904 inhibitor molregno 909095 [I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 24 909095 predicted 4.43442396237544 2.86237209693904 inhibitor molregno 909095 [I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 24 584223 predicted 4.62138175687918 3.12360955279148 inhibitor molregno 584223 C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 3 584223 predicted 4.62138175687918 3.12360955279148 inhibitor molregno 584223 C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 3 584223 predicted 4.62138175687918 3.12360955279148 inhibitor molregno 584223 C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1 4126 3 83463 predicted 3.12637442303769 5.24462405690078 enhancer molregno 83463 C1CN=C(N1)c2ccc3c(Cc4ccccc34)c2 1806 3 167509 predicted 3.71103753571688 5.05683198565716 enhancer molregno 167509 C1Cc2cccc3cccc(C1c4c[nH]cn4)c23 1872 7 513151 predicted 5.36560013392567 3.253962402697 inhibitor molregno 513151 N#CC1CCc2cc(ccc2C1)c3cccnc3 3747 5 1950410 predicted 4.43605927771128 2.92524696084067 inhibitor molregno 1950410 [I-].Cc1ccc(cc1)C2=Cc3c(ccc[n+]3C)C(=O)N2 10768 2 2094916 predicted 4.55541796948866 3.06639522200262 inhibitor molregno 2094916 Cc1ccc(cc1)C2=Nc3cc(C)ccc3C(=O)N2 4407 2 369166 actual 5.544 2.00043451177402 inhibitor molregno 369166 CC1=NN(C(=O)C1c2ccccc2)c3ccccc3 2809 5 893612 actual 3 8.99995656838041 enhancer molregno 893612 Oc1ccccc1CNc2cccc3cccnc23 717 21 700240 predicted 3.20787416402357 5.0464037419225 enhancer molregno 700240 OC(c1ccccc1)(c2ccccc2)c3c[nH]cn3 4534 2 764397 actual 4.421 2.00043451177402 inhibitor molregno 764397 Oc1ccccc1CNc2cnc3ccccc3c2 717 19 2094888 predicted 4.52915177473625 3.15358758254996 inhibitor molregno 2094888 COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3 4407 5 2093898 predicted 4.47043333333333 2.55445745223918 inhibitor molregno 2093898 COc1cccc(c1)c2nc(OC)c3ccccc3n2 11651 9 764441 actual 3 8.99995656838041 enhancer molregno 764441 CCOC(=O)Nc1c2ccccc2nc3ccccc13 5425 12 890815 predicted 3.14201022600963 5.87267429224707 enhancer molregno 890815 COC(c1ccccc1)c2nc3ccccc3nc2O 7208 4 1294693 predicted 3.09948500216801 7.25007605422881 enhancer molregno 1294693 COc1ccccc1Cc2nc3ccccc3nc2O 8469 2 1138788 predicted 4.99867464347437 4.08207392396215 inhibitor molregno 1138788 NC(=O)c1cc(cc2cc[nH]c12)c3cccc(CO)c3 7441 3 1138789 predicted 4.99867464347437 4.08207392396215 inhibitor molregno 1138789 NC(=O)c1cc(cc2cc[nH]c12)c3ccc(CO)cc3 7441 3 240969 predicted 4.34193540705996 2.67799497437924 inhibitor molregno 240969 Oc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1 1968 2 2094061 predicted 4.41952280322291 3.52401842881994 inhibitor molregno 2094061 CS(=O)(=O)c1ccc(cc1)n2cc(cn2)c3ccccc3 11662 2 862105 actual 3 5.30756086282294 enhancer molregno 862105 O=C(COc1cccc2cccnc12)NCc3cccs3 3107 3 1023646 actual 3 5.06963592814139 enhancer molregno 1023646 COc1ccc(NC(=O)c2oc3ccccc3c2C)cn1 5810 5 934216 actual 5.284 2.00043451177402 inhibitor molregno 934216 Cl.Cc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c3ncccc23 3040 22 2074662 predicted 4.31898387280903 2.44554648044626 inhibitor molregno 2074662 Cc1ccc(cc1)N2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-] 3739 3 927825 actual 3 5 enhancer molregno 927825 CC(=O)CSC1=Nc2scc(c3occc3)c2C(=O)N1CC=C 6087 26 953226 actual 5.811 2.00043451177402 inhibitor molregno 953226 OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3cccs3 6526 4 1788484 predicted 4.65125 2.91656030604505 inhibitor molregno 1788484 Oc1ccc(\C=C\C(=O)NNC(=O)c2ccccc2)cc1O 9970 2 987909 actual 5.342 2.00043451177402 inhibitor molregno 987909 COc1ccc(cc1)N2C(SCC2=O)c3ccccc3[N+](=O)[O-] 285 6 1746520 predicted 5.30475 2.95489833896932 inhibitor molregno 1746520 COc1ccccc1N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-] 285 3 992466 actual 5.229 2.00043451177402 inhibitor molregno 992466 COc1ccc(cc1)N2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-] 3739 4 874930 actual 5.625 2.00043451177402 inhibitor molregno 874930 CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 6373 9 136824 predicted 4.7125 4.36684744982423 inhibitor molregno 136824 Cc1cccc(n1)C23SCCN2C(=O)c4ccccc34 1119 2 136157 predicted 4.7125 4.36684744982423 inhibitor molregno 136157 Cc1ccnc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 37168 predicted 4.80080409040385 2.96498822286714 inhibitor molregno 37168 C=C(c1ccccc1OCc2ccsc2)n3ccnc3 1326 3 140202 predicted 4.67513162418962 3.87051064618839 inhibitor molregno 140202 CC1CCc2nc3sc4ccccc4c3c(N)c2C1=O 1833 18 966650 actual 5.943 2.00043451177402 inhibitor molregno 966650 [Br-].Cc1csc(Nc2ccccc2)[n+]1c3ccccc3 6619 11 966650 actual 5.943 2.00043451177402 inhibitor molregno 966650 [Br-].Cc1csc(Nc2ccccc2)[n+]1c3ccccc3 6619 11 584446 actual 5.944 2.00043451177402 inhibitor molregno 584446 [Br-].C[n+]1c2SCC(=Nn2c3ccccc13)c4ccccc4 4135 23 539683 predicted 4.28484085151288 2.96632761719842 inhibitor molregno 539683 Cl.NC(=N)NN=Cc1ccc2ccc3ccccc3c2c1 3926 3 527336 predicted 4.28484085151288 2.96632761719842 inhibitor molregno 527336 Cl.NC(=N)NN=Cc1ccc2c(ccc3ccccc23)c1 3926 2 535351 predicted 4.28484085151288 2.96632761719842 inhibitor molregno 535351 Cl.NC(=N)NN=Cc1cc2ccccc2c3ccccc13 3926 3 792705 actual 6.112 2.00043451177402 inhibitor molregno 792705 N(c1ccccn1)c2ccccc2Nc3ccccn3 1030 5 180801 predicted 4.34439993649403 3.04460467362596 inhibitor molregno 180801 NC(=N)Nc1nccc2c(cccc12)c3ccccc3 2264 2 1688454 predicted 4.76498325336695 2.87926653221402 inhibitor molregno 1688454 C\C(=N/Nc1nncc2ccccc12)\c3ccc(O)cc3 5914 11 162004 predicted 3.15800580367635 5.37665810099292 enhancer molregno 162004 Oc1nc2c3ccccc3C4(CCCN4)c2n5ccnc15 759 12 1681101 actual 6.934 2.00043451177402 inhibitor molregno 1681101 C\C(=N/Nc1nc2ccccc2[nH]1)\c3ccc4OCOc4c3 3917 20 981031 actual 6.541 2.00043451177402 inhibitor molregno 981031 Cc1cccc(c1)c2cnn(c2N)c3cccc(c3)[N+](=O)[O-] 5965 13 2080802 predicted 3.06537204174662 5.16134171144952 enhancer molregno 2080802 CNC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1 5952 2 1300871 predicted 5.85325 2.47282020364408 inhibitor molregno 1300871 C1COc2cc(\C=N\Nc3nc4ccccc4[nH]3)ccc2O1 3917 21 1001505 actual 5.619 2.00043451177402 inhibitor molregno 1001505 O=C(CC#N)Nc1ccc(cc1)C(=O)NCc2ccccn2 4854 3 460783 predicted 4.99499563448617 3.25940399687867 inhibitor molregno 460783 Oc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1 1464 2 1832583 predicted 5.48978023541425 3.28121057723074 inhibitor molregno 1832583 Oc1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1 1501 2 315411 predicted 3.0999382931895 5.06223749604986 enhancer molregno 315411 ONC(=O)Cc1csc(NC(=O)Nc2cccc3ccccc23)n1 2455 5 1034861 actual 7.417 2.00043451177402 inhibitor molregno 1034861 COc1ccc(cc1)n2nnnc2S(=O)(=O)Cc3ccc(cc3)C(=O)O 4954 21 899448 predicted 3.776 5.00131491451156 enhancer molregno 899448 CCOC(=O)c1noc2N=C(C)N(Cc3ccc(cc3)[N+](=O)[O-])C(=O)c12 5041 3 389462 predicted 4.671400582269 2.74678934050796 inhibitor molregno 389462 COc1cc(cc(c1O)[N+](=O)[O-])C2C3=C(COC3=O)Nc4[nH]nc(C)c24 2950 3 1490383 predicted 4.67075 3.39351358973073 inhibitor molregno 1490383 Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1 8977 3 1706046 predicted 4.54162152512029 2.87229038505509 inhibitor molregno 1706046 Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3cncc(c3)C(=N)N 3967 3 1704732 predicted 4.52718843088824 2.83015017196146 inhibitor molregno 1704732 Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3cncc(c3)C(=N)N 3967 3 1706051 predicted 4.52718843088824 3.31547044116753 inhibitor molregno 1706051 Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3cc(ccn3)C(=N)N 3967 3 1704944 predicted 4.54293584909905 2.87774397501462 inhibitor molregno 1704944 Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3ccc(nc3)C(=N)N 3967 4 1704500 predicted 4.54293584909905 2.87774397501462 inhibitor molregno 1704500 Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3cccc(c3)C(=N)N 3967 3 1705830 predicted 4.53714111383216 3.0069178607315 inhibitor molregno 1705830 Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3ccc(nc3)C(=N)N 3967 4 1705834 predicted 4.54293584909905 2.87774397501462 inhibitor molregno 1705834 Cl.Cl.NC(=N)c1ccc(nc1)c2cc(on2)c3cccc(c3)C(=N)N 3967 3 1705391 predicted 4.54162152512029 2.87774397501462 inhibitor molregno 1705391 Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cc(ccn3)C(=N)N 3967 3 1705625 predicted 4.58045258065464 3.0069178607315 inhibitor molregno 1705625 Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cncc(c3)C(=N)N 3967 4 1705392 predicted 4.53714111383216 3.0069178607315 inhibitor molregno 1705392 Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3ccc(nc3)C(=N)N 3967 4 1705832 predicted 4.53714111383216 3.0069178607315 inhibitor molregno 1705832 Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3ccc(cn3)C(=N)N 3967 4 1705826 predicted 4.58045258065464 3.0069178607315 inhibitor molregno 1705826 Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3cncc(c3)C(=N)N 3967 4 1705627 predicted 4.53714111383216 3.0069178607315 inhibitor molregno 1705627 Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3ccc(nc3)C(=N)N 3967 4 1705833 predicted 4.53714111383216 3.0069178607315 inhibitor molregno 1705833 Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3ccc(cn3)C(=N)N 3967 4 1704738 predicted 4.58005996351832 2.87774397501462 inhibitor molregno 1704738 Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3cc(ccn3)C(=N)N 3967 3 1173409 predicted 3 5.4195033297219 enhancer molregno 1173409 COc1cccc(c1)n2cc(\C=N\NC(=O)c3ccncc3)nn2 7625 2 1173410 predicted 3 5.30776611490663 enhancer molregno 1173410 COc1ccccc1n2cc(\C=N\NC(=O)c3ccncc3)nn2 7625 2 1137854 predicted 4.55734394868467 3.66867247881915 inhibitor molregno 1137854 Cc1ccc(CN2C(=O)Nc3c(N)nc(cc23)c4occn4)cn1 7437 3 73171 predicted 3.2413094734352 7.50203238268611 enhancer molregno 73171 NC(=O)N1Cc2c(ncn2c3ccccc13)c4noc(n4)C5CC5 724 17 1519313 predicted 3.55819083654377 5.20492204994341 enhancer molregno 1519313 CN(C)c1ccc(cc1)C2NC(=S)N=C3C2C(=O)N=C4SC(=CN34)[N+](=O)[O-] 9090 4 1704377 predicted 4.54689855605542 2.89072316552558 inhibitor molregno 1704377 Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(nc3)C(=N)N 4359 4 1705242 predicted 4.54689855605542 2.89072316552558 inhibitor molregno 1705242 Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(cn3)C(=N)N 4359 3 1705473 predicted 4.54689855605542 2.89072316552558 inhibitor molregno 1705473 Cl.Cl.NC(=N)c1ccc(cc1)c2ncc(s2)c3ccc(nc3)C(=N)N 4359 4 1428486 predicted 3.30567914181491 5.0067396770542 enhancer molregno 1428486 Cc1nc(N)nc(n1)c2cccnc2Nc3cccc4[nH]ncc34 3120 7 1979215 predicted 3.36331070428474 5.18828697420276 enhancer molregno 1979215 Cc1nc(N)cc(n1)c2nccnc2Nc3cccc4[nH]ncc34 3120 3 438300 predicted 4.49641666666667 3.90146725705967 inhibitor molregno 438300 NC(=N)c1ccc(cn1)c2cnc(nc2)c3ccc(nc3)C(=N)N 3182 3 1976668 predicted 3.23161075641751 5.03876823705124 enhancer molregno 1976668 COc1ncc(Nc2ncccc2c3nc(C)nc4[nH]cnc34)cn1 10897 3 1294915 predicted 5.49750781693193 2.598252353714 inhibitor molregno 1294915 Nc1nc(N)c2cc(Sc3ccc4nc(N)nc(N)c4c3)ccc2n1 709 18 209765 predicted 4.40310195265073 2.41478453917179 inhibitor molregno 209765 COc1cc(\C=C\C(=O)c2ccccc2O)ccc1O 1563 6 219698 predicted 4.55404740169239 2.00043451177402 inhibitor drug 4-METHOXYL-2',4',6'-TRIHYDROXYCHALCONE COc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 1563 2 618477 predicted 4.59087593025962 2.00043451177402 inhibitor molregno 618477 Oc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1 4285 3 815002 actual 5.65 2.00043451177402 inhibitor molregno 815002 CCCc1n[nH]c(O)c1C(C(C#N)C#N)c2ccc(Br)cc2 6327 15 1969084 predicted 4.28960373985838 3.41059478739178 inhibitor molregno 1969084 COc1cc(CNc2nn[nH]n2)cc(Br)c1OCc3ccc(cc3)[N+](=O)[O-] 10869 2 928442 actual 3 5.6886291709978 enhancer molregno 928442 CN1CCN(CC1)C2=Nc3c(Cl)cc(Cl)c4cccc2c34 4913 18 1249701 predicted 4.33425 2.92551167640798 inhibitor molregno 1249701 CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O 7930 5 1579628 predicted 4.78525 3.56840889521369 inhibitor molregno 1579628 CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1 9321 4 1250232 predicted 4.40914814743035 2.52332655345884 inhibitor molregno 1250232 Cl.CCCc1cn2c(\C=N\NC(=N)N)c(nc2s1)c3cc(c(Cl)cc3Cl)[N+](=O)[O-] 7179 4 92340 predicted 4.94080911869285 2.366524968613 inhibitor molregno 92340 Oc1ccc([C@H]2NCCN[C@H]2c3c(Cl)cc(O)cc3Cl)c(Cl)c1 2084 2 2087186 predicted 5.21770896166357 3.6776261189501 inhibitor molregno 2087186 Cc1cc(C)c(Nc2cc(Cl)cc(c2)C(F)(F)F)c(C)c1 5571 2 2087187 predicted 5.21770896166357 3.45293963180005 inhibitor molregno 2087187 Cc1cc(C)c(Nc2ccc(Cl)c(c2)C(F)(F)F)c(C)c1 5571 2 1028923 actual 3 5.05217801166507 enhancer molregno 1028923 Fc1cccc(Cl)c1Cn2nnc3c(ncnc23)N4CCN(CC4)C=O 4798 7 105663 predicted 3.7352192264213 5.3927571803711 enhancer molregno 105663 CCN1c2cc(Cl)c(N)cc2C(=O)c3c(O)cc(OC)cc13 1450 3 2045411 predicted 4.47095180454323 3.6684751923608 inhibitor molregno 2045411 CCOC(=O)c1sc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)nc1C 6129 3 531599 predicted 3.06840161436677 5.02677131984781 enhancer molregno 531599 Clc1ccc(s1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4cccs4 3945 3 754145 predicted 4.29768982085279 2.90462361628918 inhibitor molregno 754145 Cc1ccc(NCc2nnc(S)n2c3cccc(Cl)c3)cc1 5834 11 1968649 predicted 4.32312263938939 3.83665336146631 inhibitor molregno 1968649 COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccccc3[N+](=O)[O-] 10869 2 1968647 predicted 4.30583551050355 3.67042281102096 inhibitor molregno 1968647 COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccc(cc3)[N+](=O)[O-] 10869 3 1968648 predicted 4.32312263938939 3.83665336146631 inhibitor molregno 1968648 COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3cccc(c3)[N+](=O)[O-] 10869 2 1924396 predicted 4.63024490338764 3.65182641532043 inhibitor molregno 1924396 COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC 668 2 1369731 predicted 4.63024490338764 3.65182641532043 inhibitor molregno 1369731 COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC 668 2 1012001 actual 3 5.28806501849961 enhancer molregno 1012001 CCOC(=O)CNC(=O)CN1C=Nc2c(nnn2c3ccc(F)cc3)C1=O 6947 2 239456 predicted 3.19205214768656 6.2904949977229 enhancer molregno 239456 OCCn1nnc(n1)c2ccc(OCc3ccccc3I)cc2 425 2 1969085 predicted 4.31210338102118 2.75941226568564 inhibitor molregno 1969085 COc1cc(CNc2nn[nH]n2)cc(I)c1OCc3ccc(cc3)[N+](=O)[O-] 10869 2 876817 predicted 6.494 2.00043451177402 inhibitor molregno 876817 C\C(=C/c1ccc(N)cc1)\c2nc3ccccc3[nH]2 5944 10 852547 actual 3 5.05217801166507 enhancer molregno 852547 CN1\C(=C\C=C(C#N)C#N)\C(C)(C)c2ccccc12 4840 13 591055 predicted 5.2065 3.35043835321672 inhibitor molregno 591055 CCC1Nc2ccccc2c3ccnc4[nH]cc1c34 4193 2 1012305 actual 4.388 2.00043451177402 inhibitor molregno 1012305 C(N1C2=NCCN2c3ccccc13)c4ccccc4 6802 9 704088 predicted 3.006535984316 5.27336966903133 enhancer molregno 704088 [Cl-].Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1 2749 3 728181 predicted 3.08788694036992 4.9895100855459 enhancer molregno 728181 Cc1[nH]c2ccc(cc2c1C)C(=O)Nc3ccncc3 6631 8 1685156 predicted 4.0027329612694 7.25007605422881 enhancer molregno 1685156 CCn1c(\N=C\c2ccccc2O)nc3ccccc13 5696 5 723654 predicted 4.70996190802109 3.68981900037851 inhibitor molregno 723654 O=C(CCc1nc2ccccc2[nH]1)Nc3ccccc3 7012 3 690272 predicted 3.03367464347437 5.12867665769375 enhancer molregno 690272 O=C1NC(=Nc2ncccc12)CCCc3ccccc3 4501 2 630919 predicted 3 5.08965025866854 enhancer molregno 630919 [I-].CNC(=O)Oc1cccc(c1)c2cn3ccccc3[n+]2C 4403 2 630877 predicted 3 5.08965025866854 enhancer molregno 630877 [I-].CNC(=O)Oc1ccc(cc1)c2cn3ccccc3[n+]2C 4403 2 2087545 predicted 4.3292432872383 3.35637809353273 inhibitor molregno 2087545 CC(=O)n1cc(c2c(C)nn3CCOc23)c4ccccc14 11588 2 1004088 actual 3 5.15806815492241 enhancer molregno 1004088 Cn1cnc2cc(NC(=O)COc3ccccc3)ccc12 5876 6 955487 predicted 4.43975 4.13432577986769 inhibitor molregno 955487 CCN1C(=O)C2(NNc3ccccc3O2)c4ccccc14 7339 2 934369 actual 6.417 2.00043451177402 inhibitor molregno 934369 O=C1CC(NNc2ccccc2)C(=O)N1c3ccccc3 5900 7 1035214 actual 3 5.10473535052001 enhancer molregno 1035214 Cc1ccc(OCC(=O)Nc2cccc3nsnc23)c(C)c1 5443 11 1309858 predicted 4.75134910299695 3.83362509979555 inhibitor molregno 1309858 CC(=O)CSc1nc(O)c(C#N)c(CCc2ccccc2)n1 8468 2 440280 predicted 4.30270532420874 3.54763210485611 inhibitor molregno 440280 CS(=O)(=O)c1ccc(Cn2cc(cn2)c3ccncc3)cc1 3237 3 439668 predicted 4.57861996485622 2.82382528949191 inhibitor molregno 439668 CS(=O)(=O)c1ccc(cc1)c2nccc(NCc3cccs3)n2 3195 2 553745 predicted 4.806 3.46336705773888 inhibitor molregno 553745 [Br-].[Br-].O\N=C/c1cc[n+](C\C=C\C[n+]2ccc(cc2)C(=O)O)cc1 3032 2 1791368 predicted 4.31006373939248 3.09007561838166 inhibitor molregno 1791368 CCOc1cccc(\C=N\c2ccc3NC(=O)Nc3c2)c1O 9965 2 808977 predicted 7.044 2.00043451177402 inhibitor molregno 808977 O=C(CN1C(=O)CCC1=O)NNc2ccc3ccccc3c2 5057 9 946233 actual 3 8.99995656838041 enhancer molregno 946233 CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3C 3500 17 829171 actual 3 8.99995656838041 enhancer molregno 829171 CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(C)cc3 3500 23 685161 predicted 3.3661588857929 5.10204167421482 enhancer molregno 685161 OCCNc1nc2ccc(Nc3ccccc3C(=O)O)cc2s1 4477 2 764545 actual 3 6.00479888288177 enhancer molregno 764545 CC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1 6230 4 790861 predicted 4.3705 2.38342372569794 inhibitor molregno 790861 COc1ccc(OC)c(c1)n2c(S)nnc2c3ccc(O)cc3O 5598 12 1681302 predicted 4.73844598462099 3.2272011940157 inhibitor molregno 1681302 COc1cccc(\C=N\NC(=S)Nc2cccc(c2)C(=O)O)c1O 5344 18 1684357 predicted 4.80478670347767 2.87140753270509 inhibitor molregno 1684357 COc1cc(\C=N\NC(=S)Nc2cccc(c2)C(=O)O)ccc1O 5344 17 1024203 predicted 4.44160473850971 2.9424649954992 inhibitor molregno 1024203 CO\C(=C\1/C(c2ccc(O)cc2)c3c(O)nc(S)nc3N=C1C)\O 5474 10 1342436 predicted 3.06166808333535 5.00341447400107 enhancer molregno 1342436 O[C@H]1CCN(CC2=Nc3c(oc4ccc5OCOc5c34)C(=O)N2)C1 8520 2 294372 predicted 3.00673492869487 5.03599972124056 enhancer molregno 294372 COc1ccc2c(c1)C(=C(N(C)S2(=O)=O)C(=O)Nc3ccccn3)O 729 2 805453 actual 3 5.60205999132796 enhancer molregno 805453 CN(CCOc1ccccc1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] 6395 3 746814 actual 3 5.95424250943933 enhancer molregno 746814 OCCNC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\NC(=O)c2ccccc2 6761 10 896014 actual 3 5.10473535052001 enhancer molregno 896014 COc1ccccc1OCCNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-] 4919 5 79614 predicted 5.02174918408484 2.00043451177402 inhibitor molregno 79614 Cc1cccc(Nc2ccccc2c3oc(S)nn3)c1C 1098 4 836190 actual 5.795 2.00043451177402 inhibitor molregno 836190 Cc1cccc(OCc2nnc(S)n2c3ccccc3)c1 5834 7 135233 predicted 4.37431583782651 2.80257910560721 inhibitor molregno 135233 COc1ccccc1c2nc(S)n(Cc3ccccc3)n2 753 2 892631 actual 5.509 2.00043451177402 inhibitor molregno 892631 COc1ccccc1c2nnc(S)n2Cc3ccccc3 5360 9 135263 predicted 4.31616808333535 2.80421585334629 inhibitor molregno 135263 COc1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2 796 2 957621 predicted 4.36079095250107 2.44850124297103 inhibitor molregno 957621 NC(=O)c1sc2nc3CCCCc3c(c4cccs4)c2c1N 4322 7 1009316 actual 4.633 2.00043451177402 inhibitor molregno 1009316 Sc1nnc(Cc2cccc3ccccc23)n1CC=C 5087 12 64709 predicted 3 5.57691565683313 enhancer molregno 64709 CCN1c2ncccc2c3nc(C)cn3c4cccnc14 219 2 785864 actual 3 5.26884531229258 enhancer molregno 785864 CCc1ccc(cc1)N2C(=O)Cc3c(N)c(C#N)c(N)nc23 5521 11 1789092 predicted 4.743 2.95386822518137 inhibitor molregno 1789092 Cc1ccccc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3 4592 2 1271978 predicted 4.35314836558676 2.6510722099737 inhibitor molregno 1271978 NC(=O)c1sc2nc(NC3CC3)nc(c4ccc(O)cc4)c2c1N 8001 6 169264 predicted 4.43275484652237 4.84731993100832 both molregno 169264 CCOC(=O)Nc1cc2nc(O)c(nc2c(N)n1)c3ccccc3 439 2 1575597 predicted 4.47936967930384 3.29023505709153 inhibitor molregno 1575597 COc1ccccc1n2c(S)nnc2c3csc(n3)N(C(=O)C)C(=O)C 9303 3 1575598 predicted 4.47936967930384 3.29023505709153 inhibitor molregno 1575598 COc1ccc(cc1)n2c(S)nnc2c3csc(n3)N(C(=O)C)C(=O)C 9303 3 626195 predicted 3.29967524324177 5.0575663956001 enhancer molregno 626195 CCN1N=C(C(=O)OC)c2c(C)n(nc2C1=O)c3cccc(c3)[N+](=O)[O-] 4370 5 1704822 predicted 4.54101625314899 2.94527187748205 inhibitor molregno 1704822 Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3cccc(c3)C(=N)N 4037 5 1705463 predicted 4.54509269843248 2.70127044631248 inhibitor molregno 1705463 Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3ccc(cc3)C(=N)N 4037 5 1704817 predicted 4.54101625314899 2.94527187748205 inhibitor molregno 1704817 Cl.Cl.NC(=N)c1cccc(c1)c2cn(nn2)c3cccc(c3)C(=N)N 4037 4 1705227 predicted 4.54101625314899 2.78086356072696 inhibitor molregno 1705227 Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3cccc(c3)C(=N)N 4037 4 1704568 predicted 4.54914279565555 3.13981952965339 inhibitor molregno 1704568 Cl.Cl.NC(=N)c1ccc(c(O)c1)n2cc(nn2)c3cccc(c3)C(=N)N 4038 3 1704816 predicted 4.54365805105684 2.65344873778766 inhibitor molregno 1704816 Cl.Cl.NC(=N)c1cccc(c1)c2cn(nn2)c3cc(ccc3O)C(=N)N 4038 3 1704580 predicted 4.54365805105684 2.94509549014626 inhibitor molregno 1704580 Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3ccc(cc3O)C(=N)N 4038 3 1705222 predicted 4.54365805105684 2.65344873778766 inhibitor molregno 1705222 Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3cc(ccc3O)C(=N)N 4038 3 1705697 predicted 4.54012211176052 3.52670586051784 inhibitor molregno 1705697 Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3ccc(cc3O)C(=N)N 4038 5 1704577 predicted 4.54365805105684 3.23674224250486 inhibitor molregno 1704577 Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3cc(ccc3O)C(=N)N 4038 4 1704365 predicted 4.54536325569644 3.45221287854241 inhibitor molregno 1704365 Cl.Cl.NC(=N)c1ccc(c(O)c1)c2cn(nn2)c3cccc(c3)C(=N)N 4038 4 1705464 predicted 4.54536325569644 3.08671665587297 inhibitor molregno 1705464 Cl.Cl.NC(=N)c1ccc(O)c(c1)c2cn(nn2)c3cccc(c3)C(=N)N 4038 4 475791 predicted 3.05437605025809 5.2236313544386 enhancer molregno 475791 CCNC(=O)Nc1nc2cc(cc(n3cncn3)n2n1)c4cccnc4 3650 3 548197 predicted 4.56156562106695 2.36434772200785 inhibitor molregno 548197 Cl.Oc1cccc2c1CCC23NCc4ccccc34 1251 8 278561 predicted 4.589 2.56559897654572 inhibitor molregno 278561 CC12NC(Cc3cc(O)ccc13)c4ccccc24 1453 8 1746513 predicted 5.07735975186046 2.77786711814796 inhibitor molregno 1746513 COc1ccccc1N2C(SCC2=O)c3ccccc3 285 3 1417061 predicted 5.67822647058824 2.4921035150871 inhibitor molregno 1417061 COc1ccc(cc1)C2SCC(=O)N2c3ccccc3 3739 4 1082948 actual 5.721 2.00043451177402 inhibitor molregno 1082948 COc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 4 1094946 actual 3 5.06963592814139 enhancer molregno 1094946 C1CN(CCO1)c2ccc3oc(cc3c2)c4ccsc4 7283 4 647131 predicted 4.33621968632009 2.25107185691429 inhibitor molregno 647131 Cc1ccccc1NC(=O)\C=C\c2ccc(O)c(O)c2 4421 4 2089731 predicted 4.65612298229013 3.18272375099392 inhibitor molregno 2089731 OC(=O)C1=Cc2ccc(cc2OC1=O)N(CC=C)CC=C 11609 2 370160 predicted 4.45375 2.80587665175549 inhibitor molregno 370160 Cc1ccc(cc1NC(=O)Cc2cc(O)c(O)c(O)c2)C(=O)O 2826 3 1605986 predicted 3.22476477641596 5.41480712018374 enhancer molregno 1605986 Cc1nc(COCc2ccccc2)c(C(=O)O)c(C(=O)O)c1O 9412 2 884606 actual 3 5.41017446508905 enhancer molregno 884606 Cc1cc(C)c(cc1C)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-] 6137 15 1082976 actual 8.337 2.00043451177402 inhibitor molregno 1082976 Cc1ccc(cc1)C2SCC(=O)N2c3ccccc3 3739 7 2074654 predicted 8.337 3.22848011367478 inhibitor molregno 2074654 Cc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 2 2074603 predicted 3.00881789935144 6.03117141735589 enhancer molregno 2074603 CCCc1ccc(cc1)C(=O)NNc2c(Br)cccc2Br 11465 2 1070158 predicted 3.01530666932229 5.31587505624941 enhancer molregno 1070158 COc1cc(CCc2cc(Br)c(O)c(Br)c2)cc(OC)c1 7166 2 608961 predicted 3.18278867192686 5.52222383864412 enhancer molregno 608961 CN1C[C@@H](C=C2[C@H]1Cc3c(Br)[nH]c4cccc2c34)C(=O)N 833 3 2011607 predicted 3.25307304345114 5.04966097119873 enhancer molregno 2011607 Cn1nc(C(=O)N2CCOCC2)c3CS(=O)(=O)c4c(Br)cccc4c13 10946 9 2011656 predicted 3.25307304345114 5.04966097119873 enhancer molregno 2011656 Cn1nc(C(=O)N2CCOCC2)c3CS(=O)(=O)c4ccc(Br)cc4c13 10946 9 909365 actual 3 5.6886291709978 enhancer molregno 909365 Brc1c(OCC(=O)N2CCCC2)ccc3ccccc13 5527 11 947376 actual 3 6.00479888288177 enhancer molregno 947376 Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCCC3)c2n1 5527 8 198621 predicted 4.31025 2.90591267557084 inhibitor molregno 198621 Clc1ccc(NC(=O)N2CCN(CC2)c3ncccc3Cl)cc1 555 2 1219610 actual 3 5.03476210625921 enhancer molregno 1219610 CC(C)CN1C(=CC(=O)N=C1SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)O 7751 2 944831 predicted 4.31253353666843 3.61920589419792 inhibitor molregno 944831 Fc1ccc(NC(=O)C2CCN(CC2)c3ncccn3)cc1Cl 3516 3 1231749 predicted 4.28184116579497 4.264267704904 inhibitor molregno 1231749 CN1CCc2c(C1)c3cnc4cc(Cl)ccc4c3n2C 4966 2 1977911 predicted 4.477 2.51314294958282 inhibitor molregno 1977911 CC1(CCSC(=N1)N)c2cc(Cl)cc(NC(=O)c3occc3)c2 11014 2 737055 actual 5.806 2.00043451177402 inhibitor molregno 737055 CNC(=C1C(=O)N(C)C(=O)N(C)C1=O)SCc2cc3OCOc3cc2Cl 5106 8 1634685 predicted 4.57808060745067 2.94532473996158 inhibitor molregno 1634685 CN1NC(=C(C(=O)c2ccc(c(C3=NOCC3)c2Cl)S(=O)(=O)C)C1=O)C 8921 2 1273286 predicted 4.49845530519686 3.55771906390145 inhibitor molregno 1273286 CN(C)CC(=O)NN1c2ccccc2Sc3ccc(Cl)cc13 8020 3 1273287 predicted 4.38707559177677 3.55771906390145 inhibitor molregno 1273287 CN(C)CC(=O)NN1c2ccccc2Sc3cc(Cl)ccc13 8020 3 30261 predicted 4.9804829612694 2.53666569872228 inhibitor molregno 30261 Cc1cc(Cl)ccc1NCc2ccc3nc(N)nc(N)c3c2 468 4 968787 predicted 4.28062054965527 3.29469390075505 inhibitor molregno 968787 Clc1ccc(Cn2ncc3c(ncnc23)N4CCCC4)cc1 6805 6 530741 predicted 4.73778556727776 3.19996608004482 inhibitor molregno 530741 COc1ccc(Cc2c(C)c3c(N)nc(N)nc3nc2Cl)cc1 3937 2 5711 predicted 4.8392329612694 2.58516826380326 inhibitor molregno 5711 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(Cl)cc3 937 2 1172877 predicted 4.46665711638466 3.24379133229754 inhibitor molregno 1172877 Clc1nc2sccn2c1S(=O)(=O)[N+]3=C4C=C(C=NC4C=C3)N5CCNCC5 7618 2 650244 predicted 4.74585984316004 3.12613129753518 inhibitor molregno 650244 O[C@H]1C[C@H](Nc2ccccc2C1)c3cccc(Cl)c3 3695 3 650147 predicted 4.74585984316004 3.12613129753518 inhibitor molregno 650147 O[C@H]1C[C@H](Nc2ccccc2C1)c3ccc(Cl)cc3 3695 2 650688 predicted 4.74585984316004 3.12613129753518 inhibitor molregno 650688 O[C@H]1C[C@H](Nc2ccccc2C1)c3ccccc3Cl 3695 2 545631 predicted 5.417 2.00043451177402 inhibitor molregno 545631 Br.Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3 19 27 293353 predicted 4.42036414184655 2.48320887235572 inhibitor molregno 293353 Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3 19 17 741347 predicted 4.4159829612694 2.36846575620619 inhibitor molregno 741347 Oc1cc2[C@@H](CNCCc2c(Cl)c1O)c3ccccc3 19 15 642326 predicted 4.4159829612694 2.99834668100009 inhibitor molregno 642326 Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3 19 3 584844 actual 6.26 2.00043451177402 inhibitor molregno 584844 Clc1ccccc1CSCc2oc(cc2)C(=O)NC3CC3 4137 10 121124 predicted 5.862 2.00043451177402 inhibitor drug FENOLDOPAM MESYLATE CS(=O)(=O)O.Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23 19 13 2022724 predicted 3.6865 5.36303554445966 enhancer molregno 2022724 FC1(F)CN(CC12CCCN2C(=O)CC#N)c3ncnc4[nH]ccc34 10892 2 2087201 predicted 5.14925033481416 3.19019086605697 inhibitor molregno 2087201 Cc1cc(C)c(Nc2cccc(c2)C(F)(F)F)c(C)c1 5571 2 1142685 predicted 3.25188177292496 5.05927345318993 enhancer molregno 1142685 FC(F)(F)c1cccc(Cc2ncc3CCNCCc3n2)c1 7463 3 1142684 predicted 3.20143369300393 5.27698186242085 enhancer molregno 1142684 FC(F)(F)c1ccccc1Cc2ncc3CCNCCc3n2 7463 3 613423 predicted 5.03655952345678 2.0631801551258 inhibitor molregno 613423 NC(=O)c1cnc(s1)N2CCC(CC2)Oc3ccccc3C(F)(F)F 4269 3 613490 predicted 4.6060823382207 2.65469329838862 inhibitor molregno 613490 NC(=O)c1csc(n1)N2CCC(CC2)Oc3ccccc3C(F)(F)F 4269 3 978174 predicted 4.38375 2.91305830007922 inhibitor molregno 978174 OC(=O)C(CC(=O)Nc1ccc(F)cc1)NCc2cccnc2 7024 3 2068958 predicted 4.616 2.49707284800049 inhibitor molregno 2068958 OCc1c(O)c(ncc1C(=O)NCCc2ccc(F)cc2)C(=O)NO 11422 3 2023342 predicted 4.57128337594949 3.53402650561756 inhibitor molregno 2023342 CCNC(=O)c1ccc(s1)n2c(CC)nc3cc(F)ccc23 11285 2 847324 predicted 5.28913514756154 2.82400072674248 inhibitor molregno 847324 CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O 5079 21 138411 predicted 4.40550899559126 3.18360042301365 inhibitor molregno 138411 NC[C@@H]1OC(Cc2c(O)c(O)ccc12)c3ccc(I)cc3 477 3 1513517 predicted 3.73248827786707 5.046903021123 enhancer molregno 1513517 CC(C)n1cnc2c(Nc3cncnc3)nc(Nc4cncnc4)nc12 9062 7 2082307 predicted 5.14925033481416 4.07952972907862 inhibitor molregno 2082307 CC(C)c1cc(c2ccccc2)c3cn[nH]c3c1 11565 2 830794 actual 3 5.06963592814139 enhancer molregno 830794 Cc1ccc(Cn2cnc3ccccc23)cc1C 3944 10 915512 actual 3 5.0871501757189 enhancer molregno 915512 C1CCN(CC1)C2=Nc3cccc4cccc2c34 5371 15 913718 actual 6.058 2.00043451177402 inhibitor molregno 913718 O=C(Nc1ccc(Nc2ccccc2)cc1)C3CC3 5722 14 157373 predicted 3.13304640334925 5.37192340614882 enhancer molregno 157373 [I-].CC(C)OC(=O)c1cc2c(c[n+]1C)[nH]c3ccccc23 983 23 157167 predicted 3.06913602964428 5.46403191269704 enhancer molregno 157167 [I-].CCCOC(=O)c1cc2c(c[n+]1C)[nH]c3ccccc23 983 23 760789 actual 3 5.21260809288144 enhancer molregno 760789 CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23 7023 4 281434 predicted 4.29675 2.92932913492836 inhibitor molregno 281434 COc1ccc2N(CCc2c1)NC(=O)c3ccccc3 987 2 963984 actual 4.958 2.00043451177402 inhibitor molregno 963984 Cc1cccc(CSC2=NCCN2C(=O)c3occc3)c1 4845 7 728622 actual 5.546 2.00043451177402 inhibitor molregno 728622 Cc1ccc(CSC2=NCCN2C(=O)c3occc3)cc1 4845 6 559675 predicted 4.759 2.00043451177402 inhibitor molregno 559675 CN(Cc1ccccc1)C(=S)Nc2ccccc2C(=O)O 3812 2 1571253 predicted 4.33425 4.65264375385712 both molregno 1571253 CC(C)S(=O)(=O)N1Cc2nc(C#Cc3ccccc3)sc2C1 9264 2 797192 actual 3 5 enhancer molregno 797192 COc1cccc(c1)C(=O)Nc2cccc(NC(=O)C)c2 5730 6 2011073 predicted 3 5.06029870012034 enhancer molregno 2011073 Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cccnc2 11132 2 230707 predicted 3.24927451516369 5.32372780086545 enhancer molregno 230707 CNC(=O)c1cccc(NC(=O)COc2ccccc2)c1 1972 2 2000837 predicted 4.38786893205292 2.20056587140407 inhibitor molregno 2000837 CCCCc1cn(cc1C#N)c2ccc(C(=O)O)c(O)c2 11177 2 265423 predicted 3.30109736911008 5.11618775558926 enhancer molregno 265423 CC(=O)Nc1cccc(SC(CC(=O)O)c2cccnc2)c1 938 4 264826 predicted 3.30109736911008 5.34388195950382 enhancer molregno 264826 CC(=O)Nc1ccccc1SC(CC(=O)O)c2cccnc2 938 4 554308 predicted 4.3085 2.08227009978636 inhibitor molregno 554308 OC(=O)c1cc(sc1NC(=S)N2CCOCC2)c3ccccc3 3813 2 1522528 predicted 4.76756837443994 3.0729685767719 inhibitor molregno 1522528 COc1cc(ccc1O)C2CC(=NN2)c3ccc(O)cc3O 4507 2 7349 predicted 4.30609049265265 3.86546732825524 inhibitor molregno 7349 CCOC(=O)c1[nH]cc2nc3ccc(O)cc3c2c1COC 1130 17 373740 predicted 4.7988122028953 3.13533261976914 inhibitor molregno 373740 Oc1ccc(\C=N\CC\N=C\c2ccc(O)cc2O)c(O)c1 2850 4 910405 predicted 5.407 2.00043451177402 inhibitor molregno 910405 CS(=O)(=O)N1CCc2cc(ccc12)C(=O)Nc3ccc(O)cc3 5723 6 1034080 actual 3 5.14017870316504 enhancer molregno 1034080 O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N4CCOCC4 5138 11 232103 predicted 3.31307958396526 5.17550143658046 enhancer molregno 232103 ONC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccccc3 156 3 87814 predicted 3.37240749909029 5.17016441288996 enhancer molregno 87814 ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c3ccccc3 156 2 1002904 actual 5.661 2.00043451177402 inhibitor molregno 1002904 O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3 5253 31 1002904 actual 5.661 2.00043451177402 inhibitor molregno 1002904 O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3 5253 31 1002904 actual 5.661 2.00043451177402 inhibitor molregno 1002904 O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3 5253 31 1081703 predicted 4.34193937264017 3.27233110179995 inhibitor molregno 1081703 CCN(CC)CC.CC1(C)OC(=C(C(C(C#N)C(=O)N)c2ccccc2)C(=O)O1)O 7355 3 1081703 predicted 4.34193937264017 3.27233110179995 inhibitor molregno 1081703 CCN(CC)CC.CC1(C)OC(=C(C(C(C#N)C(=O)N)c2ccccc2)C(=O)O1)O 7355 3 115256 predicted 4.32557264773485 2.95807184156778 inhibitor molregno 115256 CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccccc2)C(=O)O 2130 2 245085 predicted 4.32557264773485 3.67053199299903 inhibitor molregno 245085 CC(N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccccc2)C(=O)O 1780 2 98146 predicted 3 5.25268639299398 enhancer molregno 98146 COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3oc(cc3)[N+](=O)[O-] 900 2 1097684 actual 4.582 2.00043451177402 inhibitor molregno 1097684 Cc1ccc2[nH]cc(CCNC(=O)c3cccs3)c2c1 7305 4 907339 actual 6.136 2.00043451177402 inhibitor molregno 907339 Cc1cc(C)cc(c1)N2C(SCC2=O)c3ccccn3 3739 3 329418 actual 6.488 2.00043451177402 inhibitor molregno 329418 COc1ccc(cc1)c2cn3c4CCCCc4sc3n2 2548 20 51631 predicted 4.39925 3.78301259997053 inhibitor molregno 51631 O=C(NCCc1cccs1)C2=Cc3ccncc3CC2 1080 3 476323 predicted 4.44 3.56130561633789 inhibitor molregno 476323 CN(c1ccc(N)cc1)c2nc(C)nc3ccccc23 3424 4 348988 predicted 4.7815 2.4726140101049 inhibitor molregno 348988 CNc1ccc2ncnc(Nc3cccc(C)c3)c2c1 1586 4 1030093 actual 4.831 2.00043451177402 inhibitor molregno 1030093 CC1(C)CC(=O)c2cnn(c2C1)c3nc4ccccc4[nH]3 5437 11 148900 predicted 4.744 3.1724380596553 inhibitor molregno 148900 CN(C)c1ccc(Nc2nccc(n2)c3occc3)cc1 556 2 281926 predicted 4.29143281252494 5.55366110353218 enhancer molregno 281926 Nc1ncnc2c1c(cn2C3CC(O)C3)c4ccccc4 741 5 874057 actual 5.922 2.00043451177402 inhibitor molregno 874057 COC(=O)c1cc([nH]n1)c2c(C)nn(c2C)c3ccccc3 5713 8 537028 predicted 5.65875 2.55916703238873 inhibitor molregno 537028 COc1ccc(OC)c(C=NNc2nc3ccccc3[nH]2)c1 3917 2 589307 predicted 5.65875 2.37291326394387 inhibitor molregno 589307 COc1ccc(OC)c(\C=N\Nc2nc3ccccc3[nH]2)c1 3917 2 585369 predicted 6.545 2.49503683063787 inhibitor molregno 585369 COc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC 3917 3 1346888 actual 6.545 2.00043451177402 inhibitor molregno 1346888 COc1ccc(\C=N\Nc2nc3ccccc3[nH]2)cc1OC 3917 14 1683735 predicted 6.545 2.32636250408951 inhibitor molregno 1683735 COc1cccc(\C=N\Nc2nc3ccccc3[nH]2)c1OC 3917 14 724740 predicted 6.924 2.00043451177402 inhibitor molregno 724740 Br.CC(=NNc1nc(cs1)c2ccc(cc2)N3C(=O)CCC3=O)C 5333 17 724740 predicted 6.924 2.00043451177402 inhibitor molregno 724740 Br.CC(=NNc1nc(cs1)c2ccc(cc2)N3C(=O)CCC3=O)C 5333 17 728551 actual 3 5.06963592814139 enhancer molregno 728551 Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C 5697 15 1350183 predicted 4.64564645754673 2.64152214197513 inhibitor drug HYRTIORETICULIN A OC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](Cc4c[nH]cn4)N1 8573 2 1350184 predicted 4.64564645754673 2.64152214197513 inhibitor drug HYRTIORETICULIN B OC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H](Cc4c[nH]cn4)N1 8573 2 802545 predicted 5.687 2.00043451177402 inhibitor molregno 802545 Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2 6362 14 790920 actual 3 5.34748739690298 enhancer molregno 790920 CC(=O)OCCN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13 4655 24 497747 predicted 4.52488235294118 2.34395395741149 inhibitor molregno 497747 COc1cccc(c1)c2c([nH]c3ccc(cc23)S(=O)(=O)N)C(=O)NN 3564 14 955602 actual 5.025 2.00043451177402 inhibitor molregno 955602 CN(Cc1occc1)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2 4676 10 820073 predicted 4.53979435257926 2.8263030080163 inhibitor molregno 820073 CN(Cc1occc1)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2 4676 7 979735 actual 3 5.30756086282294 enhancer molregno 979735 COc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1 5963 8 740851 actual 3 4.98262590393058 enhancer molregno 740851 [O-][N+](=O)c1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccncc3 6550 3 1151557 predicted 3 5.22945650178697 enhancer molregno 1151557 COc1ccc(CN(c2nnc(s2)S(=O)(=O)N)S(=O)(=O)c3ccccc3)cc1 7499 2 1293726 actual 3 5.19426522798427 enhancer molregno 1293726 COc1ccc(cc1OC)C(=O)NCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 4848 20 973285 actual 3 5.52476288915489 enhancer molregno 973285 [O-][N+](=O)c1oc(\C=[N+](/[O-])\[C@@H]2CCCC[C@@H]2\[N+](=C\c3oc(cc3)[N+](=O)[O-])\[O-])cc1 5855 21 1015459 predicted 4.30096123876503 2.77732963749807 inhibitor molregno 1015459 Cc1cccnc1NC(=O)CSc2ncnc3sc(C)c(C)c23 3585 10 1793254 predicted 4.283 3.12006267812981 inhibitor molregno 1793254 C[C@H](NC(=S)Nc1ccccc1)c2nc3ccccc3[nH]2 9975 3 1793266 predicted 4.283 3.12006267812981 inhibitor molregno 1793266 C[C@@H](NC(=S)Nc1ccccc1)c2nc3ccccc3[nH]2 9975 5 1095638 actual 4.429 2.00043451177402 inhibitor molregno 1095638 C(Nc1ncnc2sc3CCCCc3c12)c4ccccn4 7301 3 225461 predicted 5.07766836832936 2.59201249060688 inhibitor molregno 225461 CN=NNc1ccc2ncnc(Nc3cccc(C)c3)c2c1 36 4 201787 predicted 4.2960707362445 3.20140209866064 inhibitor molregno 201787 CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccccc4 1325 3 684414 predicted 4.30154519135423 2.48055674908558 inhibitor molregno 684414 O=C(Nc1ncnc2[nH]c(nc12)c3ccccc3)C4CCCN4 4458 4 1790691 predicted 3 5.09398585597718 enhancer molregno 1790691 C(c1ccc2nccn2c1)n3nnc4ncc(nc34)N5CCOCC5 9941 2 33349 predicted 4.45647766210437 3.16774322451275 inhibitor molregno 33349 Oc1ccc2OC(CCc3ccccc3)Cc2c1 785 2 2092529 predicted 4.48050066962833 2.82915116448817 inhibitor molregno 2092529 O=C(C1CCOCC1)c2ccc3ccccc3c2 11644 2 494863 predicted 4.47692040523044 2.76977855750681 inhibitor molregno 494863 COc1cc(O)cc(\C=C\Oc2ccc(C)cc2)c1 3384 2 494862 predicted 4.60396836002852 2.94955391903391 inhibitor molregno 494862 COc1cc(O)cc(\C=C\Oc2cccc(C)c2)c1 3384 2 494797 predicted 4.47692040523044 2.76977855750681 inhibitor molregno 494797 COc1cc(O)cc(\C=C\Oc2ccccc2C)c1 3385 2 1169996 predicted 4.43583033535304 2.18667388785894 inhibitor molregno 1169996 COc1ccc(\C=C\c2ccccc2O)c(OC)c1 7582 2 346186 predicted 4.74775143652948 2.97978321856413 inhibitor molregno 346186 COc1cc(OC)cc(\C=C\c2ccccc2O)c1 2665 6 1169986 predicted 5.16915553657912 2.37291326394387 inhibitor molregno 1169986 COc1ccc(\C=C\c2ccc(O)cc2)c(OC)c1 7582 2 137197 predicted 4.69958664758385 2.06251430380233 inhibitor molregno 137197 COc1ccc(\C=C/c2cc(O)cc(OC)c2)cc1 180 5 1169990 predicted 4.43583033535304 2.18667388785894 inhibitor molregno 1169990 COc1ccc(OC)c(\C=C\c2cccc(O)c2)c1 7582 2 1169984 predicted 5.29110138414478 2.20498916008138 inhibitor molregno 1169984 COc1ccc(OC)c(\C=C\c2ccc(O)cc2)c1 7582 6 137532 actual 6.109 2.00043451177402 inhibitor drug PTEROSTILBENE COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1 180 50 137198 predicted 6.109 2.25817331294421 inhibitor molregno 137198 COc1cc(OC)cc(\C=C/c2ccc(O)cc2)c1 180 14 298333 predicted 4.69992298140636 2.60951001032965 inhibitor molregno 298333 COc1cc(OC)cc(\C=C\c2cccc(O)c2)c1 180 5 1169992 predicted 4.50287359208713 2.15586162771481 inhibitor molregno 1169992 COc1ccc(\C=C\c2cccc(O)c2)c(OC)c1 7582 6 1837421 predicted 4.49092310249221 2.52964389701444 inhibitor molregno 1837421 Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 9905 2 953130 actual 3 8.99995656838041 enhancer molregno 953130 COc1ccccc1OC(=O)c2ccc(SC)cc2OC 1808 8 1289310 predicted 3.00542645466371 5.31865960455794 enhancer molregno 1289310 COc1ccc2oc(C(=O)O)c3C(CCC(=O)O)CCc1c23 8085 4 504583 predicted 3.05307402543043 4.98926683396756 enhancer molregno 504583 COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O 3462 3 2092531 predicted 5.02600033481416 2.42679805366051 inhibitor molregno 2092531 C1CC(=C(c2ccccc2)c3cccs3)CCO1 11643 2 417774 predicted 4.89775 3.49210034698885 inhibitor molregno 417774 Brc1oc(cc1)C(=O)Nc2ccccc2N3CCCCC3 3138 2 1748533 predicted 3.04209659225388 5.36056952154467 enhancer molregno 1748533 CC1CC\C(=N\NC2=NC(=CC(=O)N2)c3ccc(Br)cc3)\C1 9750 2 606555 predicted 4.58885715798566 2.86235358287754 inhibitor molregno 606555 Nc1ncnc2c1nc(Sc3ccc(Br)cc3)n2C4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O 541 3 2087068 predicted 7.78 3.01504105560221 inhibitor molregno 2087068 Cc1cc(C)c(Nc2c(C)cc(Cl)cc2Cl)c(C)c1 1498 2 914007 predicted 4.57463935984318 2.65701373889726 inhibitor molregno 914007 Nc1ccc(cc1)N2CCN(CC2)c3ccc(Cl)c(Cl)c3 764 23 1974544 predicted 4.43459797677964 2.96728743983448 inhibitor molregno 1974544 CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)NC3COC3)ncc1Cl 10940 2 862843 actual 3 5.28806501849961 enhancer molregno 862843 CC(C)C(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl 6456 7 1974549 predicted 4.3684837453751 3.81957973443012 inhibitor molregno 1974549 CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N(C)C)ncc1C(F)(F)F 10941 2 1577596 predicted 3.21433535128185 5.22593099864706 enhancer molregno 1577596 CC1CCN(CC1)C(=O)c2csc(Nc3ccc(Cl)cc3F)n2 9308 3 1246496 actual 3 5.05217801166507 enhancer molregno 1246496 CC(=CC(=O)NCc1c(Cl)cccc1n2cccc2)C 7801 2 869411 actual 5.311 2.00043451177402 inhibitor molregno 869411 Cc1ccccc1NCCC(=O)Nc2ccc(Cl)cc2 5967 10 1427097 predicted 4.39516912087132 2.57574131708312 inhibitor molregno 1427097 CN(C)c1ccccc1NC(=O)Cc2cccc(Cl)c2 8789 2 2074591 predicted 4.65769545511083 2.71009422764344 inhibitor molregno 2074591 CCc1ccc(cc1)C(=O)NNc2c(C)cccc2Cl 11465 2 1747209 predicted 4.5235 2.64940815098893 inhibitor molregno 1747209 CC(C)Nc1nc(NCc2occc2)c3c(Cl)cccc3n1 9724 3 1989348 predicted 3.37157423802775 5.39892767468123 enhancer molregno 1989348 NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)cn3)cc2)CO1 10935 2 1989361 predicted 3.26459560565747 5.57123330995612 enhancer molregno 1989361 NC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1 10935 2 256542 predicted 4.34682526975295 2.48515142374211 inhibitor molregno 256542 OC(=O)c1ccc(OCCCCCc2ccc(Cl)s2)cc1 1168 3 615753 predicted 4.52646529365335 3.4781143502651 inhibitor molregno 615753 CNCCN1Cc2cc(F)ccc2N(c3ccccc3F)S1(=O)=O 4258 3 221399 predicted 4.2992716144931 3.12952634997651 inhibitor molregno 221399 CC1(N)CN(C1)c2cc3N(CCF)C=C(C(=O)O)C(=O)c3cc2F 182 12 222021 predicted 4.30408395826114 3.09584300812241 inhibitor molregno 222021 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c12 182 12 23380 predicted 4.32333333333333 2.93204526574226 inhibitor molregno 23380 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CC(N)C3C)c(F)c12 182 12 221992 predicted 4.30408395826114 3.00945211636784 inhibitor molregno 221992 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)c(F)c12 182 11 23379 predicted 4.30408395826114 2.95998264425251 inhibitor molregno 23379 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3C[C@H](N)[C@H]3C)c(F)c12 182 12 221640 predicted 4.2992716144931 3.10040127482372 inhibitor molregno 221640 C[C@H]1[C@H](N)CN1c2cc3N(CCF)C=C(C(=O)O)C(=O)c3cc2F 182 12 2038893 predicted 4.28492296911655 2.77380558551272 inhibitor molregno 2038893 FC(F)(F)C1=CC(=O)Nc2cc(NC3CCCCC3)ccc12 2914 2 2025799 predicted 4.33425 3.68653682171239 inhibitor molregno 2025799 CN1CCC(CC1)NC(=O)c2ccc(cc2)c3noc(n3)C(F)(F)F 11179 4 613421 predicted 5.61225 3.12949983979429 inhibitor molregno 613421 NC(=O)c1cnc(s1)N2CCN(Cc3ccccc3C(F)(F)F)CC2 4268 3 839867 actual 3 5.10473535052001 enhancer molregno 839867 COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1OC 5775 11 2053242 predicted 4.34988543147626 3.59578025080955 inhibitor molregno 2053242 Oc1cccc(c1)S(=O)(=O)N2CCN(CC2)c3ccc(F)c(O)c3 5132 2 1237545 predicted 3.11106161754922 5.29708178101499 enhancer molregno 1237545 O=C(C[n+]1ccncc1)c2ccc3CCCCc3c2 7819 2 884943 predicted 7.751 2.00043451177402 inhibitor molregno 884943 Cl.Cc1ccc2[nH]c(CCc3ccc(N)cc3)nc2c1 5930 16 128572 predicted 4.664 2.77892408507587 inhibitor molregno 128572 CN(C)c1ccc(cc1)c2cn3cc(C)ccc3n2 121 2 1000050 actual 5.212 2.00043451177402 inhibitor molregno 1000050 CN(C)c1ccc(cc1)c2nc3ccccc3n2C 750 34 883191 predicted 3.00777168162667 5.0388442772054 enhancer molregno 883191 Cc1oc(CNc2ncc(c3ccccc3)n2C)cc1.OC(=O)C(=O)O 5334 13 957761 actual 5.007 2.00043451177402 inhibitor molregno 957761 Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1 5891 10 98483 predicted 4.9845 3.53390176279702 inhibitor molregno 98483 CNc1c(C)nc2c(OCc3ccccc3)cccn12 2120 2 876290 actual 5.461 2.00043451177402 inhibitor molregno 876290 COc1ccc(NCc2nc3ccccc3n2C)cc1 5932 12 1702682 actual 3 5.15806815492241 enhancer molregno 1702682 CCC(C(=O)N\N=C\c1cccnc1)c2ccccc2 6846 4 984020 actual 3 5.19426522798427 enhancer molregno 984020 COc1ccc2nc(N3CCCCC3)c(cc2c1)C#N 4770 29 1025894 actual 5.243 2.00043451177402 inhibitor molregno 1025894 NC1=C(C#N)C(C2CCC=CC2)c3ccc(N)cc3O1 5166 19 211350 predicted 4.29675 2.91842382348275 inhibitor molregno 211350 O=C1NN(CCN1Cc2ccccc2)c3ccccc3 1150 2 91348 predicted 4.29894090866988 3.28041107850049 inhibitor molregno 91348 CCn1c2ccccc2c3c(N)c(C(=O)OC)c(C)nc13 301 17 95551 predicted 3.06996017414851 6.53341853754811 enhancer molregno 95551 OC1=C(C(=O)NC2CCC2)c3nc4ccccc4n3CC1 333 17 763004 actual 7.351 2.00043451177402 inhibitor molregno 763004 CN(C)S(=O)(=O)c1cccc(c1)c2cn3cc(C)ccc3n2 5274 16 1032483 actual 3 5.10473535052001 enhancer molregno 1032483 CCOc1ccc2nc(NC(=O)CCn3cccc3)sc2c1 6199 8 1685542 actual 3 8.99995656838041 enhancer molregno 1685542 CCOC(=O)c1csc(N\N=C\2/CCCc3ccccc23)n1 4934 18 931674 actual 7.339 2.00043451177402 inhibitor molregno 931674 Cc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3 6028 4 1096938 predicted 4.33425 2.37291326394387 inhibitor molregno 1096938 NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3CCCc3c2)cc1 7406 2 393950 predicted 3 5.75223172921798 enhancer molregno 393950 C[N+](C)([O-])CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23 2985 2 747013 actual 3 5.10473535052001 enhancer molregno 747013 CCOCCCNC(=O)c1cc2C(=O)N3C=CC=CC3=Nc2s1 4685 17 782880 actual 6.614 2.00043451177402 inhibitor molregno 782880 COc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3 6028 3 2032379 predicted 3.0652512603097 5.08567294046019 enhancer molregno 2032379 [O-][N+](=O)c1cccc2cc(oc12)C(=O)N[C@H]3CN4CCC3CC4 11092 2 26356 predicted 3.12814352910224 6.46153334603255 enhancer molregno 26356 O=S(=O)(NS(=O)(=O)N1CCc2ccccc12)N3CCc4ccccc34 1970 2 1102493 actual 3 5.36797678529459 enhancer molregno 1102493 O=S(=O)(N1CCOCC1)c2ccc(Nc3ccc4OCOc4c3)nc2 5938 3 1013654 actual 3 5 enhancer molregno 1013654 COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3oc(cc3)[N+](=O)[O-] 6165 25 452791 predicted 4.64682588736813 3.69166882851658 inhibitor molregno 452791 CN(C)c1ccc(cc1)C2SCC(=O)N2c3ccccn3 3739 3 1941741 predicted 3.63214432979445 4.98918741458742 enhancer molregno 1941741 C1CCc2nnc(c3cnn(c3)c4ccccc4)n2CC1 10742 2 1424967 predicted 3.15800580367635 5.142107401437 enhancer molregno 1424967 N#Cc1nc(NCc2ccccc2)cc(n1)N3CCOCC3 5517 3 589202 actual 3 5.05217801166507 enhancer molregno 589202 Cc1cc(Cn2ccnc2)c(C)c(c1Cn3ccnc3)[N+](=O)[O-] 4154 3 178951 predicted 3.57133305324522 5.70296829104498 enhancer molregno 178951 COc1ccc(Nc2c(cnc3c2c(C)nn3C)C(=O)N)cc1 578 5 476534 predicted 3.19221529365335 5.62690783144046 enhancer molregno 476534 Nc1nc(nc(C2CCCNC2)c1C#N)c3cc(O)ccc3O 3419 2 676225 predicted 4.31220562435033 3.04480648873102 inhibitor molregno 676225 Br.Cc1sc(N=C(N)N)nc1c2ccn(c2C)S(=O)(=O)c3ccccc3 1276 3 915286 actual 5.728 2.00043451177402 inhibitor molregno 915286 CN(C)c1ccc(\C=C\2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1 4929 19 1031584 actual 3 8.99995656838041 enhancer molregno 1031584 COc1ccc(NC(=O)CSc2nnc(c3cccs3)n2N)c(OC)c1 6599 4 756603 predicted 3.24224774762317 5.10855491562985 enhancer molregno 756603 CN1C(=O)N(C)c2[nH]c(CCCc3ccc(cc3)[N+](=O)[O-])nc2C1=O 6967 5 1538671 predicted 4.3825740852048 3.48020919697619 inhibitor molregno 1538671 CC(C)Nc1nc(Nc2ccc(cc2)C(=O)N)c3sccc3n1 9158 2 30854 predicted 4.33425 2.76044661653488 inhibitor molregno 30854 Cc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1 413 4 30359 predicted 4.35528855200143 2.67804342323308 inhibitor molregno 30359 Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1 423 5 628824 predicted 4.30756522267788 3.77579969744864 inhibitor molregno 628824 CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccc(C)cc3 4351 3 1680336 actual 5.414 2.00043451177402 inhibitor molregno 1680336 CN(C)c1ccc(\C=N\Nc2ccc(nn2)n3ccnc3)cc1 6045 14 53420 predicted 3 5.1130393029241 enhancer molregno 53420 CC(C)c1cc(nc(c1)c2ccc(N)cc2)C(=O)Nc3nn[nH]n3 1292 2 1093961 predicted 5.376 2.00043451177402 inhibitor molregno 1093961 Br.Cc1ccc(cc1)C2Cc3cc(O)c(O)cc3CN2 806 6 1093961 predicted 5.376 2.00043451177402 inhibitor molregno 1093961 Br.Cc1ccc(cc1)C2Cc3cc(O)c(O)cc3CN2 806 6 546711 predicted 5.269 2.00043451177402 inhibitor molregno 546711 Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O 19 27 546711 predicted 5.269 2.00043451177402 inhibitor molregno 546711 Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O 19 27 2079431 predicted 5.70625033481417 3.06174262823724 inhibitor molregno 2079431 CCCCC1=Cc2c(C(=O)O1)c3ccccc3n2C 11516 2 35974 predicted 4.70010978429427 2.64184028666824 inhibitor molregno 35974 [Na+].[O-]C(=O)c1cccc2C(CCc3cncs3)CCCc12 888 2 223356 predicted 4.32418265951565 2.34904764941471 inhibitor molregno 223356 OC(=O)C(=O)O.Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1 1656 8 1347302 predicted 4.347 3.09206821743172 inhibitor molregno 1347302 COc1ccc(C(=O)O)c(Nc2cc(C)cc(C)c2)c1 450 3 1967854 predicted 3.19610055548171 5.0280053426241 enhancer molregno 1967854 CCOc1ccc(cc1)C(=O)NOCc2ccccc2 10862 2 435003 predicted 4.34275 3.2572309541749 inhibitor molregno 435003 COc1ccc(\C=C\2/SC(=S)NC2=O)cc1OC3CCCC3 3235 3 434963 predicted 4.34275 3.40735386197588 inhibitor molregno 434963 COc1cc(\C=C\2/SC(=S)NC2=O)ccc1OC3CCCC3 3235 3 471637 predicted 3.3251864557613 5.64745528909648 enhancer molregno 471637 Cc1ccc(cc1)c2ccc(CCC(=O)O)n2CC(=O)O 3374 20 848352 actual 3 5.65854134728041 enhancer molregno 848352 CCOC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3occc3 5056 45 23157 predicted 4.33779170035674 3.15471104463422 inhibitor molregno 23157 Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O 806 15 263345 predicted 4.33315718033465 3.18362831394071 inhibitor molregno 263345 Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O 806 15 486607 predicted 3.28388624103033 5.44189745018874 enhancer molregno 486607 Cl.CN1[C@H]2CC[C@@H]1[C@H](C=C(Br)Br)[C@H](C2)c3ccc(Cl)cc3 875 4 486605 predicted 3.28388624103033 5.44189745018874 enhancer molregno 486605 Cl.CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@H](C2)c3ccc(Cl)cc3 875 4 1365927 predicted 3 5.06039811827546 enhancer molregno 1365927 CC(C)c1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1 8637 4 685650 predicted 3.05145555735496 5.18015822689417 enhancer molregno 685650 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc(Br)c(Cc3ccccc3)s2 3847 2 994599 actual 3 8.99995656838041 enhancer molregno 994599 CCC(C)NC(=O)c1c(C)onc1c2cc(Cl)c(OC)c(Cl)c2 6088 4 1448466 predicted 4.52002244428967 2.94907583471301 inhibitor molregno 1448466 CCN1[C@@H](CCCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F 3827 2 2087183 predicted 7.78 2.97113062848128 inhibitor molregno 2087183 Cc1cc(C)c(Nc2ccc(C)c(Cl)c2)c(C)c1 1498 2 2087185 predicted 5.14925033481416 2.7640584821951 inhibitor molregno 2087185 Cc1cc(C)c(Nc2cc(Cl)ccc2C)c(C)c1 1498 2 2087184 predicted 7.78 2.7640584821951 inhibitor molregno 2087184 Cc1cc(C)c(Nc2cccc(Cl)c2C)c(C)c1 1498 2 813604 predicted 4.55626881743824 2.86432346344397 inhibitor molregno 813604 Nc1ccc(cc1)N2CCN(CC2)c3cccc(Cl)c3 764 20 513153 predicted 4.53731714551855 2.00043451177402 inhibitor molregno 513153 Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C 3745 4 1732256 predicted 4.83472718523608 2.84159904886112 inhibitor molregno 1732256 CCNC(=O)c1noc2CCN(Cc3cc(Cl)c(O)cc3O)Cc12 9633 3 1261981 predicted 3.11258201953293 5.16314944310945 enhancer molregno 1261981 CCN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(Cl)cc34 7942 2 523602 predicted 4.8149305470815 2.99605706340704 inhibitor molregno 523602 Cc1cc(Cl)ccc1OC[C@@H](N)Cc2ccccc2 3435 2 2090509 predicted 4.3605 2.74720051759578 inhibitor molregno 2090509 OC1(N(C2CCCCC2)C(=O)C=C1Cl)c3ccccc3 11642 2 1083238 actual 5.717 2.00043451177402 inhibitor molregno 1083238 Fc1ccc(NC2CCCN(C2)C(=O)Cn3cccn3)cc1F 7326 1 249361 predicted 4.41334626047968 3.75008255834794 inhibitor molregno 249361 FC(F)(F)c1ccc(cc1)C(=O)NCCCCCn2ccnc2 475 2 573858 predicted 3.01840053570266 5.32186952980868 enhancer molregno 573858 Cc1cncn1CCCN\C(=C/[N+](=O)[O-])\Nc2ccc(cc2)C(F)(F)F 4014 2 879592 actual 5.057 2.00043451177402 inhibitor molregno 879592 OC(=O)C(=O)O.Fc1ccc(cc1)N2CCN(Cc3ccccn3)CC2 5004 14 786777 actual 6.085 2.00043451177402 inhibitor molregno 786777 Nc1ccc(cc1)N2CCN(CC2)c3ccc(F)cc3 764 18 1026778 actual 4.878 2.00043451177402 inhibitor molregno 1026778 Nc1ccc(N2CCN(CC2)c3ccccc3)c(F)c1 5208 12 1622706 predicted 3.209128717748 5.01079696103901 enhancer molregno 1622706 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(OC[C@@H]3CNC(=O)O3)c(F)c2 1282 2 220425 predicted 3.24641493526276 5.02443547761697 enhancer molregno 220425 CNCc1nnc(s1)c2ccc(cc2F)N3C[C@H](CNC(=O)C)OC3=O 1282 7 1686285 actual 3 8.99995656838041 enhancer molregno 1686285 Cl.Cc1cc(\C=N\Nc2nnc(C)n2N)c(C)n1c3ccc(F)cc3 5570 23 1346432 predicted 3.09256714551855 5.81964328573124 enhancer molregno 1346432 CC1CCC(=NNc2nc(cs2)c3ccc(I)cc3)CC1 8527 7 1346431 predicted 3.09256714551855 5.8520027522782 enhancer molregno 1346431 CC1CCC\C(=N/Nc2nc(cs2)c3ccc(I)cc3)\C1 8527 8 1346430 predicted 3.09256714551855 5.56491447317115 enhancer molregno 1346430 CC1CCCC/C/1=N\Nc2nc(cs2)c3ccc(I)cc3 8527 10 186122 predicted 3.19519051641265 5.26189958485673 enhancer molregno 186122 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccncc3)c2CN4CCCC4 235 2 1109209 actual 3 5 enhancer molregno 1109209 Br.C(NC1CCCc2ccccc12)c3cccnc3 7215 3 1109209 actual 3 5 enhancer molregno 1109209 Br.C(NC1CCCc2ccccc12)c3cccnc3 7215 3 265329 predicted 4.95378867192686 2.90396472473867 inhibitor molregno 265329 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34.OC(=O)\C=C/C(=O)O 833 2 1515938 predicted 3.00571968632008 5.45937292598136 enhancer molregno 1515938 CC(C)c1cc(\N=C\c2cccnc2)c(C)cc1O 9047 2 1515908 predicted 3.00571968632008 5.47201201934197 enhancer molregno 1515908 CC(C)c1cc(O)c(C)cc1\N=C\c2cccnc2 9047 2 1515907 predicted 3.09948500216801 5.41904950725057 enhancer molregno 1515907 CC(C)c1cc(O)c(C)cc1\N=C\c2ccccn2 9047 2 752517 actual 5.28 2.00043451177402 inhibitor molregno 752517 CN(C)c1cccc(c1)C(=O)NCc2ccccc2 5109 9 129945 predicted 4.33520604639432 3.71036161769921 inhibitor molregno 129945 Oc1c(\C=N/C2CCCCC2)ccc3cnccc13 1431 2 543858 predicted 4.29574072772455 2.85629433489963 inhibitor molregno 543858 Cl.OC(=O)c1cccc2C(CCn3ccnc3)CCCc12 847 2 1114228 predicted 5.075 2.00043451177402 inhibitor molregno 1114228 CN(C)c1ccc2COC(=O)c3ccc(N(C)C)c1c23 7295 4 170534 predicted 4.39521734990836 2.70256430643361 inhibitor molregno 170534 COc1ccc2ccc(cc2c1C3CCOC3)C(=N)N 1645 7 117324 predicted 4.55435368135468 2.62517529618822 inhibitor molregno 117324 Oc1c(cnc2ccccc12)C(=O)NC3CCCCC3 259 2 36076 predicted 4.29192760351116 3.32872227540579 inhibitor molregno 36076 OC(=O)c1ccc2C(CCn3ccnc3)CCCc2c1 847 2 787683 actual 6.39 2.00043451177402 inhibitor molregno 787683 OC(=O)Cn1cc(C(=S)N2CCCCC2)c3ccccc13 5435 11 1218405 predicted 3.672 5.23118772276447 enhancer molregno 1218405 O=S(=O)(N1CCC(CC1)c2ccncc2)c3ccccc3 7888 2 2987 predicted 3.308202777312 5.06339643069424 enhancer molregno 2987 CCOC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1 2237 3 1242594 predicted 3 5.40583941142724 enhancer molregno 1242594 CC(OC(=O)c1c(C)onc1C)C(=O)N(C)c2ccccc2 7797 2 988531 actual 3 5.14017870316504 enhancer molregno 988531 CCc1c(C)scc1C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O 866 4 1264548 predicted 3.04681852963414 5.08734801643603 enhancer molregno 1264548 CC(C)(C)c1ccc(cc1)S2=NS(=O)(=O)c3cc(ccc23)S(=O)(=O)N 7953 3 971640 actual 3 5.30756086282294 enhancer molregno 971640 CC(N1C(=S)S\C(=C/c2occc2)\C1=O)C(=O)N(C)C3CCS(=O)(=O)C3 4699 18 1982393 predicted 3.65925 5.08364834310455 enhancer molregno 1982393 CN(CC(=O)O)CC1=C(O)C(=O)N(C=C1)S(=O)(=O)c2ccc(C)cc2 10991 3 806488 actual 5.505 2.00043451177402 inhibitor molregno 806488 COC(=O)c1c(C)c(sc1NC(=O)C2CC=CCC2C(=O)O)C(=O)N 5247 12 1470203 predicted 4.71613132276183 2.67368840965458 inhibitor molregno 1470203 CN(C)c1ccc(cc1)C2CC(=NN2)c3ccccn3 8897 5 500503 predicted 4.33175 3.63417300915769 inhibitor molregno 500503 C[C@H]1CN2C(=O)Nc3ccc(C#N)c(CN1C=C(C)C)c23 1147 2 1686498 actual 5.3 2.00043451177402 inhibitor molregno 1686498 CN(C)c1ccc(cc1)\C(=N\NC(=O)c2ccncc2)\C 5615 9 1624726 predicted 4.77106714551855 3.09876304818837 inhibitor molregno 1624726 Cn1nccc1\C=C\2/CCC\C(=C/c3ccnn3C)\C2=O 9507 3 1368917 predicted 4.77106714551855 2.89634376737407 inhibitor molregno 1368917 Cn1ccc(\C=C/2\CCC\C(=C/c3ccn(C)n3)\C2=O)n1 8656 3 101033 predicted 3.0706952382774 5.21619013445517 enhancer molregno 101033 CN(C)CCNC(=O)C1=Nc2cccc3cccc(N1)c23 288 2 2039975 predicted 4.76131312421339 3.02457548701806 inhibitor molregno 2039975 Oc1ccc2[nH]c3ncnc(NC4CCCCC4)c3c2c1 11296 2 856624 predicted 4.41493753204663 2.66978536302428 inhibitor molregno 856624 Cc1ccccc1NNC(=O)C(=O)NNc2ccccc2C 5557 13 749817 actual 3 5.0871501757189 enhancer molregno 749817 CCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc12 6700 3 1679557 predicted 4.79822943213172 3.18354943564498 inhibitor molregno 1679557 OC(=O)c1ccc(\C=N\n2c(S)nnc2C3CCCCC3)cc1 6520 5 1678812 predicted 4.91085203258307 2.38100824538347 inhibitor molregno 1678812 OC(=O)c1ccccc1\C=N\n2c(S)nnc2C3CCCCC3 6520 5 928341 actual 3 5.15806815492241 enhancer molregno 928341 Cc1cccc(NC(=O)CSCC(=O)Nc2nnc(s2)C3CC3)c1 5794 6 331713 predicted 3.07505467968862 6.47345141102853 enhancer molregno 331713 CN1CCN(CC1)c2cccc(NC(=O)c3oc(cc3)[N+](=O)[O-])c2 2563 2 331698 predicted 3.07505467968862 6.47345141102853 enhancer molregno 331698 CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)[N+](=O)[O-])cc2 2563 2 417676 actual 3 8.99995656838041 enhancer molregno 417676 CN1CCN(CC1)c2ccccc2NC(=O)c3oc(cc3)[N+](=O)[O-] 2563 12 755732 predicted 3.11441440250827 5.51381067798414 enhancer molregno 755732 CN1N(C(=O)C(=C1C)NS(=O)(=O)c2c(C)onc2C)c3ccccc3 3507 2 1350142 predicted 3.13947016880508 5.44811507114943 enhancer molregno 1350142 COCCOc1cc2ncnc(Sc3nncs3)c2cc1OCCOC 8570 3 1623679 predicted 3.05063400730849 5.721345311826 enhancer molregno 1623679 CNc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4occc4 67 10 1623680 predicted 3.05233041685004 5.18611352688554 enhancer molregno 1623680 CNc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4cocc4 67 9 925205 predicted 4.38976427851916 3.4567325150877 inhibitor molregno 925205 COc1cc(OC)cc(c1)C(=O)NN=C(S)Nc2ccc(cc2)S(=O)(=O)N 6441 15 81366 predicted 3.13582868003909 6.01342938717199 enhancer molregno 81366 CCN(CC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccccc2)[N+](=O)[O-] 845 8 1295560 actual 3 8.99995656838041 enhancer molregno 1295560 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-] 4792 18 593938 predicted 3.16312815077426 5.23345449302158 enhancer molregno 593938 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)NCc3occc3 4177 2 1107118 actual 3 5 enhancer molregno 1107118 [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)C(=O)C3CCCO3)c(c1)[N+](=O)[O-] 7347 4 2047582 predicted 4.8124723981908 3.14633989704084 inhibitor molregno 2047582 COCC(C)Nc1cc(nc(C)n1)c2ccc3ncsc3c2 11338 2 903502 actual 3 4.98262590393058 enhancer molregno 903502 Cc1sc2N=C3C=CC(=NN3C(=O)c2c1C)N4CCCCC4 5714 18 374909 predicted 4.37191017414851 3.34455698874144 inhibitor molregno 374909 CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)C4CCCC4 2859 3 218627 predicted 4.66723492869487 3.20845647811334 inhibitor molregno 218627 CCN(CC)c1nc(N)nc2ncc(nc12)c3ccccc3 1771 2 1025458 actual 5.367 2.00043451177402 inhibitor molregno 1025458 Cc1cccc(c1)n2c(S)nnc2CCn3nc(C)c(c3C)[N+](=O)[O-] 5751 6 788891 actual 4.973 2.00043451177402 inhibitor molregno 788891 COc1cccc(c1)n2c(S)nnc2CCn3nc(C)c(c3C)[N+](=O)[O-] 5751 8 1272122 predicted 3.01346985738975 5.21693220652833 enhancer molregno 1272122 COc1cncc(c1)c2nc(N[C@H](C)CO)nc3sc(C(=O)N)c(N)c23 8001 2 831762 predicted 4.60767135362527 2.63629012842916 inhibitor molregno 831762 COc1ccc(cc1)n2c(S)nnc2C(C)n3nc(C)c(c3C)[N+](=O)[O-] 6913 7 1274815 predicted 3.17310978429427 5.49273735270745 enhancer molregno 1274815 O=C(CCNS(=O)(=O)c1cccc2nsnc12)N3CCN(CC3)c4nccs4 8009 2 290733 predicted 3.04197610448911 4.99357962899944 enhancer molregno 290733 CCn1cnc2c(Nc3cccc(c3)C#N)nc(NCCN)nc12 1826 2 1169641 predicted 3.00163419609145 6.02011211474547 enhancer molregno 1169641 CCOP(=O)(OCC)C(N=C=S)c1cccc2ccccc12 7572 5 2092528 predicted 4.49200100444249 3.22654163569349 inhibitor molregno 2092528 C(C1CCOCC1)c2ccc3ccccc3c2 11645 2 1012738 actual 3 5.0871501757189 enhancer molregno 1012738 O.COc1cc2C=CC(=O)Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O 2631 8 1159070 predicted 4.44848500216801 3.79080005154319 inhibitor molregno 1159070 COc1ccc(CCCc2ccc(O)cc2)cc1 7531 2 2078082 predicted 5.08939580779536 2.51732407417923 inhibitor molregno 2078082 CC1=CC(=O)Oc2cc(OCC(=O)C(C)(C)C)ccc12 11487 2 1178001 predicted 5.04004034313351 2.45976911341977 inhibitor molregno 1178001 CCC(c1ccc(O)c(OC)c1)c2cccc(O)c2O 7641 2 17689 predicted 4.29470122058304 2.80207971265864 inhibitor molregno 17689 OC(=O)C(=O)\C=C(/O)\c1ccc(cc1)C2CCCCC2 372 2 1249513 predicted 4.9735 2.71317473603888 inhibitor molregno 1249513 COc1cc(CC[C@H](O)c2ccc(O)cc2O)ccc1O 7933 2 2078081 predicted 5.0145 3.29082304524102 inhibitor molregno 2078081 CCOC(=O)C(CC)Oc1ccc2C(=CC(=O)Oc2c1)C 11488 2 758252 actual 5.792 2.00043451177402 inhibitor molregno 758252 CCN(CC)c1ccc(NC(=O)c2oc(Br)cc2)c(C)c1 5314 12 1406109 predicted 4.47685828788463 2.00043451177402 inhibitor molregno 1406109 OC[C@H]1Nc2ccc(Br)cc2[C@@H]3[C@H]1CCN3C(=O)C4CC4 8677 2 122701 predicted 3.31051792660859 5.32970728928623 enhancer molregno 122701 OC(=O)CC[C@H](NC(=O)c1ccc(N(CCCl)CCCl)c(F)c1)C(=O)O 1538 2 1429690 predicted 4.45925 3.40830425006348 inhibitor molregno 1429690 OC(COc1ccn(n1)c2ccc(Cl)c(Cl)c2)CN3CCOCC3 8812 2 1974552 predicted 4.43275 3.10346292521546 inhibitor molregno 1974552 CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N(C)CCO)ncc1Cl 10942 2 705821 predicted 3.45646820359293 5.19394801835818 enhancer molregno 705821 Cc1cc(Cl)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1 4555 2 1367290 predicted 4.38481417863796 2.13341838969195 inhibitor molregno 1367290 Clc1ccc(cc1)S(=O)(=O)NCC(N2CCOCC2)c3cccs3 8651 7 87436 predicted 4.40921666801622 3.06118526042664 inhibitor molregno 87436 CN1CCN(CC1)c2nc(Cl)cc(n2)c3ccc(C)cc3 788 2 569263 predicted 4.4502337453751 3.47880283663051 inhibitor molregno 569263 CC1(C)CC(=O)C2=C(C1)N=C(NN)NC2c3ccc(Cl)cc3 3988 2 1469896 predicted 3.24482067910482 6.26634915916834 enhancer molregno 1469896 CCN(CC)c1nc(C)c(c(NC(=S)Nc2ccc(Cl)cc2)n1)[N+](=O)[O-] 8908 2 1469898 predicted 3.20777418503438 6.26634915916834 enhancer molregno 1469898 CCN(CC)c1nc(C)c(c(NC(=S)Nc2cccc(Cl)c2)n1)[N+](=O)[O-] 8908 2 253276 predicted 5.28355920476901 2.70693908317383 inhibitor molregno 253276 COC(=O)c1cc(Cl)c(OC)c(C\C=C(/C)\CCC(=O)O)c1O 1929 2 396161 predicted 4.63312333441298 2.95362335240802 inhibitor molregno 396161 CCCN(CCC)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F 2764 2 1682638 actual 3 5.47712125471966 enhancer molregno 1682638 CN(C)c1cc(N\N=C\c2ccccc2C(F)(F)F)nc(n1)N(C)C 7042 8 773422 actual 4.606 2.00043451177402 inhibitor molregno 773422 Fc1ccc(NC2CCCN(C2)C(=O)C3=NNC(=O)CC3)cc1 5706 2 586065 predicted 5.53575 2.94469068796392 inhibitor molregno 586065 [I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 4092 3 586065 predicted 5.53575 2.94469068796392 inhibitor molregno 586065 [I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 4092 3 586065 predicted 5.53575 2.94469068796392 inhibitor molregno 586065 [I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 4092 3 586065 predicted 5.53575 2.94469068796392 inhibitor molregno 586065 [I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1 4092 3 792312 actual 6.381 2.00043451177402 inhibitor molregno 792312 [I-].CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1 4092 32 792312 actual 6.381 2.00043451177402 inhibitor molregno 792312 [I-].CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1 4092 32 1039958 predicted 5.53575 3.40437763229135 inhibitor molregno 1039958 CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1 4092 3 1039958 predicted 5.53575 3.40437763229135 inhibitor molregno 1039958 CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1 4092 3 1083320 predicted 5.657 2.00043451177402 inhibitor molregno 1083320 [Cl-].CN(C)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1 7327 3 1700386 actual 4.871 2.00043451177402 inhibitor molregno 1700386 CCc1ccc(\C=N\NC(=O)Cc2cccn2C)cc1 4667 8 756756 predicted 6.485 2.00043451177402 inhibitor molregno 756756 CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1 5703 7 493876 predicted 3 5.19103318860254 enhancer molregno 493876 CCCCNc1ccnc2[nH]c3c(OC)cccc3c12 3393 2 954429 actual 3 5.23113882538659 enhancer molregno 954429 Cl.COC(=O)c1cc(nc2ccccc12)N3CCN(C)CC3 4666 15 149685 predicted 3.07100511300482 5.45833332232533 enhancer molregno 149685 COc1ccc2oc(nc2c1)N3C4CCCCCC4NC3=O 2087 17 856454 actual 5.899 2.00043451177402 inhibitor molregno 856454 OC(=O)c1[nH]c2ccccc2c1NC(=O)NC3CCCCC3 5111 16 989119 actual 3 5.0871501757189 enhancer molregno 989119 COc1ccc2c(CCCC23SC(=NN3C(=O)C)NC(=O)C)c1 4824 3 886711 actual 7.495 2.00043451177402 inhibitor molregno 886711 [O-][N+](=O)c1cccc(CSC2=NCCN2C(=O)C3CCCC3)c1 5070 11 764934 actual 3 5.10473535052001 enhancer molregno 764934 Cc1csc(SCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3)n1 6341 7 935200 actual 3 5.28806501849961 enhancer molregno 935200 CCC(CC)c1nnc(NC(=O)COc2ccc3OCOc3c2)s1 6537 12 882865 predicted 3.03629841575159 5.24962205037463 enhancer molregno 882865 CCCC(C)c1nnc(NC(=O)COc2ccc3OCOc3c2)s1 6537 3 892864 predicted 3 4.99179228068937 enhancer molregno 892864 C[C@H](NC(=O)c1occc1)C(=O)NC(C)c2ccc(cc2)S(=O)(=O)N 6965 3 890053 actual 3 5.26884531229258 enhancer molregno 890053 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NNC(=O)c2cc(C)oc2C 6958 2 800416 predicted 3.05290739610867 5.31740300176141 enhancer molregno 800416 COCC(C)NC(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc3OCOc3c2 6848 2 1107646 predicted 4.32131184377819 2.74563274165542 inhibitor molregno 1107646 Cc1ccc(cc1)c2cnc(s2)N3CCC(CC3)C(=O)N 7345 3 1105819 predicted 4.42047591190966 2.55922765465695 inhibitor molregno 1105819 Cc1cccc(c1)c2csc(n2)N3CCC(CC3)C(=O)N 5999 4 874270 actual 6.727 2.00043451177402 inhibitor molregno 874270 CN(C)c1ccc(cc1)C(=O)Nc2nc3CCCCc3s2 5003 34 993127 actual 6.523 2.00043451177402 inhibitor molregno 993127 CCC(C)C(=O)N1CCc2cc(ccc12)c3csc(N)n3 5252 16 954822 actual 6.827 2.00043451177402 inhibitor molregno 954822 CCCC(=O)N1CCc2cc(ccc12)c3nc(N)sc3C 5252 17 764720 actual 5.801 2.00043451177402 inhibitor molregno 764720 Cc1ccn2c(NC(C)(C)C)c(nc2c1)c3cccs3 5332 9 111899 predicted 3.13643540705996 5.03790969997425 enhancer molregno 111899 C1CNCCN(C1)c2cncc(Sc3ccccc3)c2 446 3 1036604 predicted 4.60810360673339 3.36324827526689 inhibitor molregno 1036604 CCc1c(C)nc2ncnn2c1NCCc3ccccc3 1944 8 839025 predicted 4.29516853684917 3.16953564473786 inhibitor molregno 839025 CCC(CO)Nc1ncnc2c1cnn2c3ccc(C)cc3 5887 6 344499 actual 5.395 2.00043451177402 inhibitor molregno 344499 O=C(NCN1CCN(CC1)c2ccccc2)c3cnccn3 124 5 213350 predicted 3.17926790781528 5.37233189509677 enhancer molregno 213350 Cc1cc(OCC\C=N\N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1 290 2 782137 actual 3 5.28806501849961 enhancer molregno 782137 CCCN(C1CCS(=O)(=O)C1)C(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3 6708 2 855352 predicted 3.00306269180551 5.12342215933419 enhancer molregno 855352 CC(Sc1n[nH]c(N)n1)C(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3 3507 4 345272 predicted 4.33425 4.81741867699427 inhibitor molregno 345272 C\C(=N\N=C(/S)\N1CCN(CC1)c2ccccn2)\c3ncccn3 2656 4 2087204 predicted 5.14925033481416 3.44785333621699 inhibitor molregno 2087204 COc1cccc(Nc2c(C)cc(C)cc2C)c1 1498 2 809522 actual 6.312 2.00043451177402 inhibitor molregno 809522 Cc1occc1C(=O)NCCCCc2ccccc2 6475 10 1560390 predicted 4.32925 3.09879913418139 inhibitor molregno 1560390 CCN(CCOc1ccc(O)cc1)c2ccccc2 9215 2 76637 predicted 4.60638536497765 5.5026631243997 both molregno 76637 CC1=CC(=C)C(Sc2ccc(cc2)[N+](=O)[O-])C(C)(C)C1 927 4 1201357 predicted 4.46154130166306 2.56400064893886 inhibitor molregno 1201357 CCCCc1ccc(cc1)c2occ(n2)C(=O)OCC 7679 3 2058991 predicted 4.8404829612694 3.52653358614073 inhibitor molregno 2058991 COc1ccc(CCNC(=O)c2sccc2C)cc1OC 11387 2 771652 predicted 5.502 2.00043451177402 inhibitor molregno 771652 Cl.CNC(C)Cc1ccccc1Sc2ccc(O)cc2 5700 10 1672161 predicted 4.29239773577298 2.04501599696272 inhibitor molregno 1672161 CC(C)c1ccc2cc(ccc2c1)C(C)C 9559 2 1214593 predicted 3.92931854145011 5.00981654560025 both molregno 1214593 Brc1cccc[n+]1CCCCCC[n+]2ccccc2Br 7818 3 2048046 predicted 3 5.04997522718766 enhancer molregno 2048046 OCCNC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)Nc3ncc(Br)s3)C24CC4 11320 3 1231808 predicted 3.07076536724058 5.00296664462239 enhancer molregno 1231808 Clc1cccc[n+]1CCCCCC[n+]2ccccc2Cl 7818 2 1494331 predicted 4.31988277971264 2.91989360670189 inhibitor molregno 1494331 C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3 9001 4 1494332 predicted 4.34486855619425 2.88151345508129 inhibitor molregno 1494332 C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3 9001 9 911468 actual 3 5.62973141792582 enhancer molregno 911468 CCCC(=O)N1CCN(CC1)c2nc3c(OC)ccc(Cl)c3s2 6562 5 27510 predicted 3.23539944279927 5.31846594981342 enhancer molregno 27510 CN1CCN(CC1)C(c2ccc(Cl)cc2)c3cc(C)ns3 1044 2 28468 predicted 3.37199764483975 5.3639800445837 enhancer molregno 28468 CN1CCN(CC1)C(c2ccccc2Cl)c3sncc3C 1044 2 962371 predicted 4.53834679917229 2.95450855829834 inhibitor molregno 962371 CC1CN(Cc2cnc(Cl)s2)CCN1c3cccc(C)c3 6291 6 214761 predicted 3.10634389630321 5.00422827705727 enhancer molregno 214761 CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C 1911 2 2091176 predicted 4.4575 3.1438525794983 inhibitor molregno 2091176 Cc1c(C)c(ccc1C#N)C(O)(CC(C)(C)C)C(F)(F)F 11623 2 1174890 predicted 3.23708350074041 5.13021183906006 enhancer molregno 1174890 Cl.Fc1ccc(CN2C3CC4CC(CC2C4)C3)cc1 7601 2 51559 predicted 4.50725 3.47846452376206 inhibitor molregno 51559 CCCNC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc23)N1 1091 2 1632789 predicted 3.10634389630321 5.2947271874795 enhancer molregno 1632789 CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2nc(cc2CI)C(=O)N 2181 2 208119 predicted 4.95217307604718 4.97878570502462 both molregno 208119 CC(=O)NCC1CCCc2c1c3ccccc3n2C 1129 5 918228 actual 5.557 2.00043451177402 inhibitor molregno 918228 Cc1[nH]c2ccc(cc2c1C)C(=O)N3CCCCC3 5885 10 390112 predicted 4.28440927771128 3.10204767933762 inhibitor molregno 390112 CC(=O)NCCCc1cn2CCCc3cccc1c23 2954 4 369689 predicted 4.32326804369514 3.55641756153443 inhibitor molregno 369689 CN(CCCCc1ccccc1)C(=O)c2ccc[nH]2 2821 3 59152 predicted 4.75948976494308 2.97211097949352 inhibitor molregno 59152 CCCC(=O)NC1CCc2[nH]c3ccccc3c2C1 1329 5 151358 predicted 4.31047583441734 2.96628365610717 inhibitor molregno 151358 NC(=O)c1cccc2C3CCN(CC=C)C3CCc12 107 4 236417 predicted 4.5965 3.14654794019989 inhibitor molregno 236417 CCC(=O)NCC1CCc2c1c3ccccc3n2C 1129 5 136571 predicted 4.33260734453678 3.27669507615832 inhibitor molregno 136571 CCc1cc(NCc2ccccc2C)c(O)nc1C 244 2 552391 predicted 5.3625 3.91941426996451 inhibitor molregno 552391 Cl.CN(C)C(=O)Oc1ccc2CCC(N(C)CC#C)c2c1 2196 4 552391 predicted 5.3625 3.91941426996451 inhibitor molregno 552391 Cl.CN(C)C(=O)Oc1ccc2CCC(N(C)CC#C)c2c1 2196 4 547899 predicted 5.3625 3.48060121866085 inhibitor molregno 547899 Cl.CN(C)C(=O)Oc1cccc2CCC(N(C)CC#C)c12 2196 2 547899 predicted 5.3625 3.48060121866085 inhibitor molregno 547899 Cl.CN(C)C(=O)Oc1cccc2CCC(N(C)CC#C)c12 2196 2 1952205 predicted 4.9434267530914 2.40527307340261 inhibitor molregno 1952205 CCc1cc(CC)c(c(CC)c1)c2cc(n[nH]2)C(=O)O 10773 5 835299 actual 4.76 2.00043451177402 inhibitor molregno 835299 CC1CC(C)CN(C1)S(=O)(=O)c2cccc3cccnc23 6118 4 793161 predicted 4.39724374587512 2.29243711235886 inhibitor molregno 793161 CCCCCCc1cc2C=C(C(=O)N)C(=N)Oc2cc1O 4736 18 817451 actual 6.808 2.00043451177402 inhibitor molregno 817451 Cc1cc(c(C)s1)S(=O)(=O)N2CCN(CC2)c3ccccc3O 6177 8 1754063 predicted 4.33425 2.61988103709073 inhibitor molregno 1754063 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC#N 9776 2 37482 predicted 4.388 3.2808718773265 inhibitor molregno 37482 Cc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1 2285 3 28068 predicted 4.36853311964873 3.63590512372832 inhibitor molregno 28068 CN(C)Cc1ccccc1Sc2ccc(C)cc2N 782 7 541784 predicted 4.38606710079692 4.96493483336581 inhibitor molregno 541784 Cc1cc(NC2CCCC2)nc(Nc3ccccc3)n1 3900 4 836429 actual 7.467 2.00043451177402 inhibitor molregno 836429 C1CCN(C1)c2nc3ccccc3nc2N4CCCC4 5419 13 500658 predicted 4.5117337453751 3.30452119014248 inhibitor molregno 500658 C[C@H]1CN2C(=O)Nc3ccc(C(=O)N)c(CN1C=C(C)C)c23 1147 2 1699825 predicted 5.431 2.00043451177402 inhibitor molregno 1699825 COc1ccc(\C=N\NC(=O)CCc2c(C)n[nH]c2C)cc1O 7003 3 754233 actual 3 5.2498774732166 enhancer molregno 754233 CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1 6418 3 732603 actual 3 8.99995656838041 enhancer molregno 732603 COc1ccccc1NC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3 6027 3 478759 predicted 3.14201022600963 4.98880189669932 enhancer molregno 478759 CCOCCOC(=O)c1c(N)n(nc1CC)c2ccc(cc2)[N+](=O)[O-] 3774 8 1992503 predicted 3.00575016740708 5.13057564418641 enhancer molregno 1992503 OS(=O)(=O)ON1C2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCCc4c3 422 3 1992449 predicted 3.00575016740708 5.13057564418641 enhancer molregno 1992449 OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCCc4c3 422 3 751122 actual 5.846 2.00043451177402 inhibitor molregno 751122 COc1ccc(cc1)C2=CSC3=NNC4(CCCCC4)NN23 5154 14 864360 actual 5.73 2.00043451177402 inhibitor molregno 864360 Cc1ccc(cc1)C2=CSC3=NNC4(CCCCC4)NN23 5154 13 533945 predicted 4.36030692789029 2.93449479451112 inhibitor molregno 533945 CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc12 3943 6 733406 actual 3 5.06963592814139 enhancer molregno 733406 CC1CCCC(C)N1C(=O)Cn2nnc(n2)c3ccc(cc3)[N+](=O)[O-] 6871 3 177596 predicted 3.02402691170667 5.36704909347608 enhancer molregno 177596 CCNC(=O)[C@H]1O[C@H]([C@@H](OC(=O)C)C1OC(=O)C)n2cnc3c(N)ncnc23 97 2 1360761 predicted 3 5.47055298179836 enhancer molregno 1360761 Nc1nc(nc2c1nnn2C[C@@H]3CCN(Cc4nccs4)C3)C5CC5 8613 4 240742 predicted 3.0950932094718 5.02224881464335 enhancer molregno 240742 C[N+]12CCC(CC1)C(O)(C2)c3oc4ccccc4c3 1625 7 414267 predicted 4.55058952561201 2.12592579847757 inhibitor drug CADALENE COc1cc(C)c2cc(O)c(C)cc2c1C(C)C 3134 3 457581 predicted 5.13720532420874 2.0422649406752 inhibitor molregno 457581 Oc1ccc(c(O)c1)C23CC4CC(CC(C4)C2)C3 3429 3 917132 actual 5.38 2.00043451177402 inhibitor molregno 917132 Oc1ccc(cc1O)C23CC4CC(CC(C4)C2)C3 3429 21 403172 predicted 4.58513690242736 3.05300159966585 inhibitor molregno 403172 CCCCCCc1ccc(cc1)C(=O)\C=C/C(=O)O 3046 3 590045 predicted 4.52646529365335 3.06525213689317 inhibitor molregno 590045 CCCCCCc1cc(O)c2C(=CC(=O)Oc2c1)C 4161 2 2082273 predicted 4.46900033481416 2.30270241458829 inhibitor molregno 2082273 COc1c(O)cc2C(=O)O[C@H](C)Cc2c1CC=C(C)C 11562 4 456391 predicted 3.01725212887778 5.68826857948876 enhancer molregno 456391 [K+].[K+].[K+].[K+].[O-]P(=O)([O-])C(CCCc1ccc(cc1)c2ccccc2)P(=O)([O-])[O-] 215 4 456391 predicted 3.01725212887778 5.68826857948876 enhancer molregno 456391 [K+].[K+].[K+].[K+].[O-]P(=O)([O-])C(CCCc1ccc(cc1)c2ccccc2)P(=O)([O-])[O-] 215 4 141071 predicted 3.01686845905267 5.68826857948876 enhancer molregno 141071 OP(=O)(O)C(CCCc1ccc(cc1)c2ccccc2)P(=O)(O)O 215 2 145241 predicted 4.779 2.97540065606997 inhibitor molregno 145241 CC(C)(C)C1CSC(SC1)c2ccc(cc2)C#C 118 18 250695 predicted 4.37816114167076 2.65433526818079 inhibitor molregno 250695 C\N=C(/S)\OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NC4CCOC4)nc(Cl)nc23 67 4 352396 predicted 3.19218930423775 5.36086072516129 enhancer molregno 352396 N\C(=N/C(=O)c1nc(Cl)c(N)nc1N)\NCCCCc2ccc(N)cc2 2696 3 412492 predicted 4.46545813137243 2.8899899853707 inhibitor molregno 412492 OC(=O)CCCOc1ccc(Cl)cc1C2CCCCC2 3112 3 1744571 predicted 4.311 3.32329345276833 inhibitor molregno 1744571 CC(CNC(=O)C(F)(F)F)c1ccc(cc1)N2CCCCC2 9652 2 2024574 predicted 4.5926146631799 3.24212783752566 inhibitor molregno 2024574 CCOC[C@H]1C[C@H]2CSC(=N[C@]2(CO1)c3ccccc3F)N 11093 2 208773 predicted 4.30738626016252 2.89336420947114 inhibitor molregno 208773 COC(=O)C1C2CCC(CC1c3ccc(N)c(I)c3)N2C 637 4 609368 predicted 4.34441311836994 2.95352952527713 inhibitor molregno 609368 COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c3ccc(N)c(I)c3)N2C 637 2 609530 predicted 4.34441311836994 2.95352952527713 inhibitor molregno 609530 COC(=O)C1C2CC[C@H](C[C@@H]1c3ccc(N)c(I)c3)N2C 637 2 170254 predicted 4.29909101796465 2.47330629330671 inhibitor molregno 170254 CN1CCC(CC1)c2c[nH]c3ccc(NC(=O)C)cc23 1894 5 564434 predicted 3.17115934205271 5.36839014377601 enhancer molregno 564434 COc1ccc2[nH]cc(C(=O)NCC3CCNCC3)c2c1 3872 2 965763 predicted 4.53348995246325 2.64559258022654 inhibitor molregno 965763 CCOC(=O)C1CCN(CC1)c2nc(C)cc(C)c2C#N 5037 6 99181 predicted 3.29818826578054 4.98340878812903 enhancer molregno 99181 OC(COc1cccc2ncccc12)CN3CCNCC3 1811 2 336382 predicted 4.35778209424607 4.08723831765483 inhibitor molregno 336382 COc1ccc(C\C(=N\CCCn2ccnc2)\S)cc1OC 2589 2 1099440 actual 3 5.45425837176016 enhancer molregno 1099440 Cc1ccccc1NC(=O)C(=O)NCCCN2CCCC2=O 7351 3 780590 actual 3 5.15806815492241 enhancer molregno 780590 CC1CCCCC1NS(=O)(=O)c2cc3nc(O)c(O)nc3cc2C 6391 3 849950 actual 3 5.05217801166507 enhancer molregno 849950 OC(=O)C1CCN(CC1)c2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCOCC3 5802 4 878884 actual 7.014 2.00043451177402 inhibitor molregno 878884 O=C(C1CCCCC1)N2CCN=C2SCc3cccnc3 5070 7 419831 predicted 4.93333579696821 3.13248150363679 inhibitor molregno 419831 CCCCc1csc(NC(=S)NCCc2ccccc2)n1 832 2 1794504 predicted 4.53790739610867 3.0417726584215 inhibitor molregno 1794504 COCCNc1nc(NCC2CC2)cc(n1)c3ccccn3 9958 2 1679938 actual 6.341 2.00043451177402 inhibitor molregno 1679938 CCN(CC)c1ccc(\C=N\Nc2nc(C)cc(O)n2)cc1 5375 15 997819 predicted 3 5.03916915560001 enhancer molregno 997819 CC1=Nc2cnc(nc2N(C[C@H]3CCCO3)C1=O)N4CCOCC4 5390 4 909222 actual 5.339 2.00043451177402 inhibitor molregno 909222 CN(CC(=O)N1CCN(CC1)c2ccccc2)S(=O)(=O)c3c[nH]cn3 7062 6 792511 actual 3 5.15806815492241 enhancer molregno 792511 COc1ccc(C)cc1NC(=O)C2CCCCC2C(=O)O 7057 3 1016487 predicted 4.30899323079356 3.55370877022518 inhibitor molregno 1016487 COC(=O)c1ccc2c(c([nH]c2c1)C(C)(C)O)C(C)(C)O 6009 3 1114363 actual 3 5.17609125905568 enhancer molregno 1114363 CCC1CCCCN1C(=O)COc2ccc3OCOc3c2 7389 2 568803 predicted 4.64777861844027 2.80347790705088 inhibitor molregno 568803 COc1ccc(cc1)C2SC[C@H](N2C(=O)OC(C)(C)C)C(=O)O 3985 5 145246 predicted 4.33425 4.97772726284507 enhancer molregno 145246 CC(C)(C)C1CSC(C)(SC1)c2ccc(cc2)C#N 118 17 1980885 predicted 4.79151585716294 2.37291326394387 inhibitor molregno 1980885 C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(cc2)S(=N)(=O)CCO)ncc1Br 11236 3 1980884 predicted 4.79151585716294 2.37291326394387 inhibitor molregno 1980884 C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(cc2)S(=N)(=O)CCO)ncc1Br 11236 3 120100 predicted 3.24565647598264 5.12303827283854 enhancer molregno 120100 CN(CCc1ccc(Cl)c(Cl)c1)C2CN3CCC2CC3 335 2 958318 actual 4.565 2.00043451177402 inhibitor molregno 958318 Cc1ccc(cc1Cl)N2CCN(CC2)C(=O)N3CCCC3 6299 6 809141 actual 6.183 2.00043451177402 inhibitor molregno 809141 Clc1ccc(cc1)N2CCN(CC(=O)N3CCCC3)CC2 6033 2 1746722 predicted 3 5.34238474809829 enhancer molregno 1746722 Cl.C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NO 2808 2 183751 predicted 4.41225853517635 4.36127605000577 inhibitor molregno 183751 CC(C)c1cc(ccc1F)[C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C 272 2 378962 predicted 3.15006487478218 5.27514475313446 enhancer molregno 378962 [Br-].[Br-].C(CCC[n+]1ccccc1)CC[n+]2ccccc2 1401 6 792811 actual 5.255 2.00043451177402 inhibitor molregno 792811 CC(=C)CC1Nc2ccccc2NC1CC(=C)C 4702 17 991902 actual 3 5.03476210625921 enhancer molregno 991902 Cc1ccccc1OCCCCc2c(C)n[nH]c2C 444 17 39589 predicted 3.06111396491799 5.16324067371433 enhancer molregno 39589 CC(C)NC(C)C(O)COc1ccccc1\C=C\C#N.OC(=O)C(=O)O 1476 4 18310 predicted 4.36321156403619 2.57427800493026 inhibitor molregno 18310 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2nnc(O)s2 1367 4 156579 predicted 4.47937379444198 2.81272106197887 inhibitor molregno 156579 CC(C)(C)c1cc(Sc2oc(S)nn2)cc(c1O)C(C)(C)C 2250 4 360008 predicted 4.67561583627239 3.24661890374705 inhibitor molregno 360008 CC(C)(C)NC(=O)[C@H]1COC(=O)[C@H](Cc2ccccc2)N1 2761 2 359965 predicted 4.67561583627239 3.24661890374705 inhibitor molregno 359965 CC(C)(C)NC(=O)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1 2761 2 980360 actual 6.129 2.00043451177402 inhibitor molregno 980360 Cl.CCN(CC)c1ccc(CNCc2cccs2)cc1 5219 8 788064 predicted 5.64999189189189 2.91543676196642 inhibitor molregno 788064 S=C(N1CCCCC1)c2ccc(cc2)N3CCCC3 6123 27 1462374 predicted 3 5.1249713441016 enhancer molregno 1462374 CCOP(=O)(OCC)C(N\C(=C(\C#N)/C(=O)N)\SC)c1ccccc1 8880 2 819609 predicted 4.45693386434016 2.6034289935718 inhibitor molregno 819609 Cc1cccc(NCc2nnc3CCCCCn23)c1C 6342 2 1107976 actual 5.87 2.00043451177402 inhibitor molregno 1107976 Cc1ccc(NCc2nnc3CCCCCn23)c(C)c1 6342 2 880716 predicted 4.47395833333333 2.4641424540604 inhibitor molregno 880716 Cc1cc(C)cc(NCc2nnc3CCCCCn23)c1 6342 3 526752 actual 3 5.14017870316504 enhancer molregno 526752 CCCCNc1cc(C)nc(NCc2ccccc2)n1 3976 24 494429 predicted 3 4.98602677068032 enhancer molregno 494429 CCCN1CCCCC1c2nc3c(cccc3[nH]2)C(=O)N 3377 2 968648 predicted 6.667 2.00043451177402 inhibitor molregno 968648 CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1 4999 15 194648 predicted 4.32129100976647 3.28438364587478 inhibitor molregno 194648 CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC 368 2 49597 predicted 3.19684797677964 5.54749620240344 enhancer molregno 49597 NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1 2219 4 49598 predicted 3.19684797677964 5.54749620240344 enhancer molregno 49598 NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1 2219 4 49075 predicted 3.19684797677964 5.54749620240344 enhancer molregno 49075 NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O 2219 4 676276 predicted 4.35340862598641 3.70601222888637 inhibitor molregno 676276 Br.Br.COc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1 3825 3 131270 predicted 4.44246529365335 4.7118621937516 both molregno 131270 CCc1nc(N)nc(N)c1c2ccc(N3CCOCC3)c(N)c2 1151 2 131281 predicted 4.34515150623051 3.06025471526749 inhibitor molregno 131281 CCCCNc1ccc(cc1[N+](=O)[O-])c2c(N)nc(N)nc2CC 1128 3 926029 predicted 3.0189608289977 6.84511124237957 enhancer molregno 926029 CCOC(=O)N1CCN(CC1)c2cc(N(C)CCO)c(c3nonc23)[N+](=O)[O-] 6275 8 1756082 predicted 3.057664588096 5.07328440113844 enhancer molregno 1756082 CC[N+]12Cc3ccsc3[C@H]4[C@H](C[C@H]1CC[C@@H]24)C(=O)OC 587 2 801459 predicted 4.49003928268549 3.16885747861994 inhibitor drug HOMOSALATE CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O 4986 14 994805 predicted 4.33425 3.12350516291693 inhibitor molregno 994805 C[C@@H]1C[C@@H](CC(C)(C)C1)OC(=O)c2ccccc2O 4986 4 402516 predicted 5.7685 2.68575272321551 inhibitor molregno 402516 OC(=O)c1c(O)cccc1CC2CCCCCCC2 3023 3 1302379 predicted 4.72520107719198 2.99832426477155 inhibitor molregno 1302379 C\C\1=C/CCC(C)(O)C(O)C2CC(=O)C(=C)C2CC1=O 2083 8 141943 predicted 3.65350681733975 5.56962218343687 enhancer molregno 141943 CC(C)(C)C1OOC2CCCC(OO1)(O2)c3ccccc3 509 3 23785 predicted 4.599412279659 2.39049127373797 inhibitor molregno 23785 CCC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)CC)c1O 1305 2 23693 predicted 4.35375580367635 2.7448328700966 inhibitor molregno 23693 CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O 1269 6 1287996 predicted 3.0260053302907 5.23904139056299 enhancer molregno 1287996 CCCCCCCCSC1=C(Cl)C(=O)C(=C(OC)C1=O)OC 8288 2 1332816 predicted 4.60313137917741 3.31694335187115 inhibitor molregno 1332816 CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(n2)C(F)(F)F)C1 8474 3 343815 predicted 4.64008835410172 3.01735370408912 inhibitor molregno 343815 Fc1c(NC2CC2)nc(nc1N3CCCCCC3)C4CC4 2645 6 195100 predicted 3.01173471753038 5.11770884873488 enhancer molregno 195100 CCN(CC)CCNc1ccnc2cc(OC)ccc12 434 2 1611428 predicted 4.28271218487362 2.70665826941477 inhibitor molregno 1611428 Cc1ccccc1N2CCN(CC2)C(=O)N3CCOCC3 9462 2 1686674 actual 5.341 2.00043451177402 inhibitor molregno 1686674 COc1ccc(NCC(=O)N\N=C\C2CCCCC2)cc1 7322 2 857725 predicted 4.52765061579807 2.76101428824738 inhibitor molregno 857725 Cl.CN1CCc2c(C1)sc(NC(=O)C3CCCCC3)c2C(=O)N 6555 4 766094 actual 3 5.86530142610254 enhancer molregno 766094 COc1ccc(N=C(S)NCCCN2CCCC2=O)c(OC)c1 5744 9 990651 actual 3 5.01737409606942 enhancer molregno 990651 CCOC(=O)N1CCN(CC1)C(=O)c2ccccc2N(C)S(=O)(=O)C 6339 2 195822 predicted 4.5763720479556 3.05693945390607 inhibitor molregno 195822 CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1 1784 4 998608 actual 5.743 2.00043451177402 inhibitor molregno 998608 CC1CN(C2CCCCC2)c3nc4N(C)C(=O)NC(=O)c4n3C1 7030 3 548969 predicted 3.01150033481416 5.0526177730254 enhancer molregno 548969 Cl.CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc2ccc(cc2)[N+](=O)[O-] 422 2 545817 predicted 3.19684797677964 5.13543749775225 enhancer molregno 545817 Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)CC(N)c2cccc(NC(=N)N)c2 138 2 256362 predicted 4.5865 2.41508826120581 inhibitor molregno 256362 CC(=Cc1c(C)c(N)c(C)c2CC(C)(C)Oc12)C 1666 2 551777 predicted 3.00057196863201 5.00819577689126 enhancer molregno 551777 Cl.CC(C)OC(=O)[C@]1(CC1CN(C)C)c2ccccc2 851 2 1488139 predicted 3.17546189468704 5.11432454426896 enhancer molregno 1488139 CC(C)C(O)C1CCCN(Cc2ccccc2)C1=O 8974 2 226008 predicted 3.14064797377189 5.15112253770541 enhancer molregno 226008 CN(CCc1ccc(Cl)c(Cl)c1)CC2CCCCN2C 335 2 237203 predicted 3.14064797377189 5.15112253770541 enhancer molregno 237203 CN(CCCN1CCCC1)CCc2ccc(Cl)c(Cl)c2 419 2 226035 predicted 3.14064797377189 5.15112253770541 enhancer molregno 226035 CCN1CCCC1CN(C)CCc2ccc(Cl)c(Cl)c2 335 2 283112 predicted 4.322125 2.94032831068012 inhibitor molregno 283112 CC(C)CSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl 2249 3 1140625 predicted 4.50609101796465 2.73232342134437 inhibitor molregno 1140625 CCCN1[C@@H](C)[C@@](O)(OCC1(C)C)c2cccc(Cl)c2 7446 8 385512 predicted 3.11880927771128 5.00498088773068 enhancer molregno 385512 CC1=C(\C=C\C(=O)C=C2NCCN2)C(C)(C)CCC1 2907 2 996247 actual 5.092 2.00043451177402 inhibitor molregno 996247 CN(C)c1cccc(c1)C(=O)NC2CCCCCC2 5282 17 919773 predicted 4.59800400414797 2.937046246576 inhibitor molregno 919773 CCCCOC(=O)Nc1ccc(cc1)N2CCCCC2 5321 21 1116441 actual 3 5.62973141792582 enhancer molregno 1116441 Cl.O=C(NCCCN1CCOCC1)c2cc3CCCCc3s2 7418 4 1116441 actual 3 5.62973141792582 enhancer molregno 1116441 Cl.O=C(NCCCN1CCOCC1)c2cc3CCCCc3s2 7418 4 1415875 actual 3 5.52476288915489 enhancer molregno 1415875 COc1ccc(NC(=O)CN2CCCCCC2)cc1OC 4945 2 334457 predicted 4.50568475939398 4.29946663759056 inhibitor molregno 334457 CCCCS(=O)(=O)NC(=O)Nc1sc2CCCCc2c1C(=O)OCC 2580 2 1270260 predicted 4.505 2.50239965858823 inhibitor molregno 1270260 Cl.CC1(C)CCCN(CCCn2nnc3ccccc23)C1 7987 2 1826136 predicted 4.36682880093799 4.20573131593478 inhibitor molregno 1826136 Br.[Br-].C[S+](CCCC(N)C#N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 67 2 1320115 actual 5.633 2.00043451177402 inhibitor molregno 1320115 CCNc1nc(NCC)nc(N\N=C\c2ccc(cc2)N(C)C)n1 5595 15 1837864 predicted 4.46381878192023 3.25756688349642 inhibitor molregno 1837864 CC(C)CCCC1(C)CCc2c(O)cccc2O1 10062 3 1488674 predicted 4.34376211156972 2.68471572024772 inhibitor drug NONYL 4-HYDROXYBENZOATE CCCCCCCCCOC(=O)c1ccc(O)cc1 8296 7 402520 predicted 5.78882176455112 2.68575272321551 inhibitor molregno 402520 CCCCCC(CC)Cc1cccc(O)c1C(=O)O 3023 3 1608537 predicted 4.52809567936646 2.00043451177402 inhibitor molregno 1608537 CCCCCCCCCOc1cccc(O)c1C(=O)O 9423 2 827177 predicted 4.33425 3.67523678463464 inhibitor molregno 827177 COC(C[C@@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc2ccccc2)OC 4513 2 727140 predicted 4.33425 3.60335291108434 inhibitor molregno 727140 COC(C[C@H]1O[C@H]1[C@@H](O)[C@H](C)OCc2ccccc2)OC 4513 4 1082936 predicted 4.33425 3.4928951607356 inhibitor molregno 1082936 COC(C[C@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc2ccccc2)OC 4513 3 864067 predicted 4.33425 3.56214290088258 inhibitor molregno 864067 COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc2ccccc2)OC 4513 2 1023451 predicted 4.33425 3.47058063303366 inhibitor molregno 1023451 COC(C[C@H]1O[C@H]1[C@H](O)[C@@H](C)OCc2ccccc2)OC 4513 4 1698937 actual 5.527 2.00043451177402 inhibitor molregno 1698937 CCN(CC)c1ccc(\C=N\NC(=O)CC(C)C)cc1 5442 9 1345041 predicted 4.40421017414851 4.06654134560689 inhibitor molregno 1345041 CC(=CCC\C(=C\CCc1cn(CCC(=O)O)nn1)\C)C 8533 2 175910 predicted 4.44683201953294 3.00825026569846 inhibitor molregno 175910 CCCCCNC1=NCCN1OCc2ccc(OC)cc2 2251 8 176091 predicted 4.44683201953294 3.00825026569846 inhibitor molregno 176091 CCCCCNC1=NCCN1OCc2cccc(OC)c2 2251 8 176703 predicted 4.44683201953294 3.00825026569846 inhibitor molregno 176703 CCCCCNC1=NCCN1OCc2ccccc2OC 2251 8 1270264 predicted 4.28655927771128 2.9344116854601 inhibitor molregno 1270264 Cl.CC1(C)CCCN(CCNc2nc3CCCC(=O)c3s2)C1 7988 3 741178 predicted 4.3225 2.72502459871872 inhibitor molregno 741178 CCCn1c(C)nc2c(NC3CCCCC3)nc(C)nc12 6052 3 57831 predicted 3.01109701352803 5.05700781199063 enhancer molregno 57831 CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N(CCCCCCO)C1=O 612 3 196698 predicted 3.21966065625384 6.07908868100217 enhancer molregno 196698 CCCCCCN1C(=O)N(C2OC(CO)[C@@H](O)[C@H]2O)c3nc(N)nc(O)c13 541 2 19000 predicted 3.19684797677964 5.52540162803965 enhancer molregno 19000 NC(=N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C1=O 139 2 809865 predicted 3.00990077314261 4.99077035521732 enhancer molregno 809865 COc1ccccc1CCNC2CCCCCC2 6931 4 410780 predicted 3 5.21416892382243 enhancer molregno 410780 OC12CC3CC(C1)CC(C3)(C2)C(=O)N4CCCCC4 3089 2 1413334 predicted 4.28712692878425 3.05002199671202 inhibitor molregno 1413334 CCSC1OC(C(COC(=O)C)OC(=O)C)C(OC(=O)C)C1N=C(C)S 2316 2 256538 predicted 4.33425 3.29326853143909 inhibitor molregno 256538 CCCCCCCCCCN1Sc2ccccc2[S+]1[O-] 1553 2 1316267 predicted 4.35108732173718 3.65426484918055 inhibitor molregno 1316267 C[C@@H]1CC[C@H]2[C@H]1[C@H]3[C@@H](CC[C@]2(C)N=C=S)C3(C)C 3454 2 444583 predicted 5.68533732173718 3.04404025060154 inhibitor molregno 444583 C[C@H]1CC[C@@]23[C@@H](C)CC[C@@H]([C@@H]2[C@@H]13)C(C)(C)N=C=S 3454 2 466655 predicted 4.35108732173718 3.90606931327747 inhibitor molregno 466655 CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC(=C[C@H]12)C 3323 2 1838376 predicted 4.35108732173718 3.95800872396043 inhibitor molregno 1838376 CC(C)[C@H]1CC[C@@](C)(N=C=S)C2CCC(=CC12)C 3323 3 446240 predicted 4.35108732173718 4.14958555006137 inhibitor molregno 446240 CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(=C2)C)[C@@H]1N=C=S 3702 2 446242 predicted 4.35108732173718 4.09469631185218 inhibitor molregno 446242 CC(=C)[C@H]1CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1 3454 2 446243 predicted 4.35108732173718 4.09469631185218 inhibitor molregno 446243 CC(=C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1 3454 2 446241 predicted 4.35108732173718 4.14958555006137 inhibitor molregno 446241 C[C@H]1CCC[C@]2(C)CC[C@@H](C=C12)C(C)(C)N=C=S 3701 2 1949518 predicted 5.73339114515052 2.90093861106556 inhibitor molregno 1949518 C[C@]12CCC[C@@](C1)(N=C=S)[C@@H]3CC(C)(C)[C@@H]3CC2 3454 3 342288 predicted 3.20371160036374 5.29346744742186 enhancer molregno 342288 NC(=N)N[C@H]1C[C@@H](NC(=N)N)[C@H](O)C[C@@H]1OC(=O)Nc2ccccc2NC(=N)N 2633 2 1247273 actual 3 5.50060235056919 enhancer molregno 1247273 CC(=CCN1CCN(Cc2cocc2)CC1CCO)C 7795 4 1962900 predicted 4.38053357275927 3.49559359641786 inhibitor molregno 1962900 CN(C)C(CCOC(=O)N(C)C)COCc1ccccc1 10822 3 1006962 predicted 4.33425 3.67263680713218 inhibitor molregno 1006962 CCN(CC)CCCNc1nc(C)cc(COC)c1C#N 5454 3 645697 predicted 3.19684797677964 5.23672304039555 enhancer molregno 645697 CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)O)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO 247 3 779176 predicted 5.19118369300393 3.34189524911595 inhibitor molregno 779176 CC(C)CN1CCCC2(CCN(CC2)C(=O)c3csnn3)C1 6228 4 859424 predicted 4.54706392161356 3.67119163643679 inhibitor molregno 859424 CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3csnn3 6228 5 1988620 predicted 3 5.27503308118049 enhancer molregno 1988620 CC[C@H](Nc1nc(NC2CC2)c3ncn(C(C)C)c3n1)[C@@H](C)O 11280 3 245017 predicted 3.20371160036374 5.52540162803965 enhancer molregno 245017 NC(=N)NCCCCC(=O)NCC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O 1405 3 287543 predicted 3.19684797677964 5.54749620240344 enhancer molregno 287543 Cn1ccc(n1)S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCN=C(N)N)C2)C(=O)O 737 4 685715 predicted 4.33425 2.52208154719082 inhibitor drug THIOLACTOMYCIN 5 CC(CCC=C(C)C)CC[C@@]1(C)SC(=O)C(=C1O)C 4479 2 298430 predicted 4.33425 4.56295549071727 inhibitor molregno 298430 CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC=C 2327 2 298480 predicted 3.05943615443292 5.49720601502578 enhancer molregno 298480 CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OCC 2327 3 1340692 predicted 4.45671519637942 3.75031502592562 inhibitor molregno 1340692 [Na+].OS(=O)CCCCSSCc1ccccc1CSSCCCCS(=O)[O-] 8270 2 515573 predicted 3.03363205328068 5.68070085680854 enhancer molregno 515573 CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O1)O4 639 2 302731 predicted 4.47068540705996 2.95543890095685 inhibitor molregno 302731 CC1SC(=O)C(=C1OCCCCCCCCCCBr)C 2368 4 1961058 predicted 4.787 3.12368345464259 inhibitor molregno 1961058 [Br-].CCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C 1071 3 896311 actual 3 5.2498774732166 enhancer molregno 896311 COCCN(CCOC)C(=Nc1cc(ccc1C)S(=O)(=O)N(C)C)S 6510 2 147715 predicted 3.21209750278794 5.04718703631294 enhancer molregno 147715 CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 5 2 90005 predicted 3.20371160036374 5.23672304039555 enhancer molregno 90005 CC(=O)NCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O 247 2 456312 predicted 3.18753063169585 4.98974959874905 enhancer molregno 456312 CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23.OS(=O)(=O)O 67 2 320201 predicted 4.33425 2.76643473366716 inhibitor molregno 320201 CCCSc1cc(OC)c(CC(CC)NC)cc1OC 2487 2 230350 predicted 3.08286721597619 5.18445095145251 enhancer molregno 230350 CCOP(=O)(OCC)C(CC(C#N)c1cccs1)P(=O)(OCC)OCC 251 2 342708 predicted 3.19221529365335 5.26813335936199 enhancer molregno 342708 NC(=N)N[C@H]1C[C@@H](NC(=N)N)[C@H](O)C[C@@H]1c2ccc(NC(=N)N)cc2NC(=N)N 2634 2 1267544 predicted 4.34193636217256 4.51145243499469 inhibitor molregno 1267544 [I-].[I-].C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1 7962 2 1441658 predicted 3.03492226566742 5.18400307617889 enhancer molregno 1441658 CC(C)(C)c1cc(NC(=O)CCCN2CCCCC2)[nH]n1 8829 2 213335 predicted 3.11833218694001 5.49094161490263 enhancer molregno 213335 CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 172447 predicted 3.20371160036374 5.322882922354 enhancer molregno 172447 C[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O 650 2 1077217 predicted 3 5.23477630296577 enhancer molregno 1077217 OC(=O)\C=C\C(=O)O.C(CN1CCCCC1)Cn2cc(CN3CCCCC3)nn2 7197 3 641758 predicted 3.39369595355928 5.34751336823477 enhancer molregno 641758 CCCCS(=O)(=O)NC(CNC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O 139 4 1073636 predicted 3 5.15836391876651 enhancer molregno 1073636 CN(C1CNC(=NC1=O)NC(=O)N)C(=O)C[C@@H](N)CC2CCN(CC2)C(=N)N 138 3 1546965 predicted 3.19684797677964 5.21356297456552 enhancer molregno 1546965 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(=O)O)C=O 650 2 2060511 predicted 4.35826544481062 3.15564411087198 inhibitor molregno 2060511 CCCCCCCCCCOCCc1scnc1C 11390 3 139433 predicted 3.11833218694001 5.53042636408043 enhancer molregno 139433 COC(=O)CCP(=O)(O)C(C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C 104 2 524246 predicted 3 6.42189938188723 enhancer molregno 524246 Br.CCCN(C)CCc1cnc(s1)N2CCN(CCC)CC2 3434 2 431109 predicted 3.1787376085759 5.31297042744233 enhancer drug BIS(PIVALOYLOXYMETHYL)ESTER CN(O)C(=O)COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C 3266 2 1837102 predicted 3.46519030960191 5.2905663536125 enhancer molregno 1837102 CC(C)(C)C(=O)OCOP(=O)(CCCN(O)C=O)OCOC(=O)C(C)(C)C 3266 3 1307417 predicted 4.33425 2.52088294376321 inhibitor molregno 1307417 CSCCCS\C\1=C\CCCCCCCCCC1 8118 2 267918 predicted 4.38399250108401 3.24309937090828 inhibitor molregno 267918 CC(C)CN(CCNC(=O)CN1CCCC1=O)CC(C)C 1236 2 508545 predicted 3.19684797677964 5.52540162803965 enhancer molregno 508545 N[C@@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 5 2 814966 predicted 4.386 2.00043451177402 inhibitor molregno 814966 CN(C)P(=O)(N(C)C)C(=C(N1CCCCC1)N2CCCCC2)Cl 6149 10 38311 predicted 4.53109797677964 3.22703417747876 inhibitor molregno 38311 CCCCCCCCCCCCN1CCCC(=O)N1 100 2 28405 predicted 3.18888937515515 5.13361075531223 enhancer molregno 28405 O=P(N1CC1)(N2CC2)N3CCOCCOCCOCCOCCOCC3 1560 2 314747 predicted 4.57117326179993 2.53381835925654 inhibitor drug TETRADECYLTHIOACETIC ACID CCCCCCCCCCCCCCSCC(=O)O 2448 28 154097 predicted 4.53235349039531 3.18059102515096 inhibitor drug HEXADECANESULFONYL FLUORIDE CCCCCCCCCCCCCCCCS(=O)(=O)F 781 5 47265 predicted 4.75445825960742 3.43526840483682 inhibitor drug PALMITAMIDE CCCCCCCCCCCCCCCC(=O)N 762 7 642534 predicted 3 5.23672304039555 enhancer molregno 642534 C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)OCCCNCCCCN 1356 2 1017860 predicted 5.25796153846154 3.63381357584137 inhibitor molregno 1017860 CCCCCCCCCCCCSCCOCCO 6233 7 69842 predicted 3.01143937264017 5.34751336823477 enhancer molregno 69842 CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)P(=O)(O)O 733 2 1050088 predicted 4.43373500216801 3.26618144098284 inhibitor molregno 1050088 CCCCCCCCCCCCC[S+](=N)([O-])CCC 1505 3 1705472 predicted 4.29616257708441 3.09945577980961 inhibitor molregno 1705472 Cl.Cl.CCNC(=S)NCCCNCCCCNCCCNC(=S)NCC 4381 2 132370 predicted 5.53225 2.1641056877987 inhibitor molregno 132370 Oc1c(Cl)cc(\C=C/2\C(=O)c3cccc(c3C2=O)[N+](=O)[O-])cc1Cl 316 2 1502723 predicted 3.03085571517285 5.00418440613339 enhancer molregno 1502723 Clc1ccc2nc(Nc3nnc4sc(nn34)c5ccccc5Cl)sc2c1 9041 2 19281 predicted 3.37160602492206 5.49724206706831 enhancer molregno 19281 FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#Cc3ccncc3 1112 2 19252 predicted 3.33943937264017 4.98584385787261 enhancer molregno 19252 FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#Cc3cccnc3 1112 3 148496 predicted 3.42691971349275 7.53079451817972 enhancer molregno 148496 OC(=O)c1ccn(c1)c2cc3c(cc2C(F)(F)F)nc(O)c4nc(nn34)C(=O)O 16 13 1283290 predicted 3.34098473880234 5.26621519792274 enhancer molregno 1283290 COc1ccc(Br)c(c1)c2nnc3sc(nn23)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-] 5362 10 298716 predicted 4.32700614133055 2.39820546903467 inhibitor molregno 298716 OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3occc3 2332 8 263476 predicted 4.32178407036995 2.40527307340261 inhibitor molregno 263476 Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c3ccc(Cl)cc3)cc1Cl 1853 2 2092346 predicted 4.36384864640797 2.64641439243111 inhibitor molregno 2092346 OC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1Cl 2742 2 1275307 predicted 4.35566092563463 3.40685210440251 inhibitor molregno 1275307 [O-][N+](=O)c1ccc(cc1)c2nc3cc4cccnc4c(Cl)c3[nH]2 8014 6 1792347 predicted 5.35798142153911 2.24594127581105 inhibitor molregno 1792347 FC1(F)Oc2cc3nc(NC(=O)c4cccc(c4)c5nnn[nH]5)[nH]c3cc2O1 9964 3 2081126 predicted 4.55006714551855 3.64981817589926 inhibitor molregno 2081126 Fc1cc(F)cc(\C=C(/C#N)\c2ccc3OCOc3c2)c1 11515 27 131366 predicted 3.13553125167101 5.3976068247853 enhancer molregno 131366 FC(F)(F)Oc1ccc(NC2=CC(=O)c3ncccc3C2=O)cc1 502 2 376069 predicted 3.06250066093003 5.26868009163433 enhancer molregno 376069 COc1ccc2nc3C(=O)c4cnccc4C(=O)c3nc2c1 2866 6 1148444 predicted 4.54472097934733 2.54393190875257 inhibitor molregno 1148444 Oc1ccc2c(c1)C(=O)c3c2c(O)nc4ccccc34 7492 2 218466 predicted 5.02517466420006 3.18860787637699 inhibitor molregno 218466 OC(=O)c1cc(Br)ccc1\N=C\c2nc(oc2O)c3ccc(Cl)cc3 1104 2 1576484 predicted 3 5.89424749855289 enhancer molregno 1576484 Brc1csc(c1)c2c([nH]c3NC=NC(=O)c23)C(=O)c4ccccc4 9313 3 785466 predicted 4.30013033548528 2.51987614951409 inhibitor molregno 785466 Brc1ccc2NC(=O)\C(=C\3/SC(=S)N(NS(=O)(=O)c4ccccc4)C3=O)\c2c1 6142 19 1604762 predicted 4.35725066962833 2.99648216843878 inhibitor molregno 1604762 FC(F)(F)c1ccc(cc1)c2cnn3C(=O)NC(=Nc23)SCC4=C(Cl)C(=O)NC(=O)N4 9398 2 1067903 predicted 4.62975085440225 3.35628040222228 inhibitor molregno 1067903 OC(=O)C1=Cc2cc(Cl)cc(c2OC1C(F)(F)F)c3ccc(O)cc3 7149 4 943258 actual 3 8.99995656838041 enhancer molregno 943258 ClC1=C(Nc2ccc3c[nH]nc3c2)C(=O)c4ccccc4C1=O 4406 52 1424800 predicted 4.28472031233871 3.79161499449076 inhibitor molregno 1424800 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)OC2=COC(=CC2=O)CSc3ncccn3 8775 3 56996 predicted 4.96821529365335 3.51847302153904 inhibitor molregno 56996 CN1C(=O)N=C2N(c3ccc(Cl)cc3)c4cc(ccc4N=C2C1=O)N=[N+]=[N-] 974 2 609909 predicted 4.39362133624762 3.84207593084759 inhibitor molregno 609909 COc1ccc(C(=O)Nc2c(F)c[n+]([O-])cc2F)c3ccc(nc13)C(F)(F)F 1452 5 2051986 predicted 3.15800580367635 5.28684118415882 enhancer molregno 2051986 Cl.Oc1ccc2oc(cc2c1)c3cc(I)c(O)c4ncccc34 2387 2 2051984 predicted 3.18454281639157 5.14372104615 enhancer molregno 2051984 Oc1ccc2oc(cc2c1)c3cc(I)c(O)c4ncccc34 2387 3 407964 predicted 4.58155582804665 3.09380264672349 inhibitor molregno 407964 OC(=O)c1ccc2nc(c3occc3)c(nc2c1)c4occc4 3078 40 811701 predicted 4.7215 2.39964631913124 inhibitor molregno 811701 O=C1Nc2ccccc2/C/1=C(/C#N)\c3nc4ccccc4[nH]3 734 5 852707 actual 3 5.10473535052001 enhancer molregno 852707 Oc1cc2c(coc2c3ccccc13)C(=O)c4occc4 5983 21 379225 predicted 4.62609584862281 3.08406359514839 inhibitor molregno 379225 Oc1ccc2oc(cc2c1)C(=O)c3oc4ccc(O)cc4c3 2884 3 379226 predicted 4.75145647598265 3.30079824387495 inhibitor molregno 379226 Oc1ccc2cc(oc2c1)C(=O)c3oc4cc(O)ccc4c3 2884 3 379227 predicted 4.75145647598265 3.30079824387495 inhibitor molregno 379227 Oc1cccc2cc(oc12)C(=O)c3oc4c(O)cccc4c3 2884 3 629294 predicted 4.31802491753225 3.00647544474161 inhibitor molregno 629294 BrCC1=NN(C(=O)C1)c2c3ccccc3nc4ccc(Br)cc24 4354 3 1580630 predicted 3.18560499681815 6.11601498712411 enhancer molregno 1580630 Brc1cccc(c1)C2NC(=S)NC3=C2C(=O)Oc4ccccc34 9335 3 232098 predicted 3.01683732173718 5.05382288587004 enhancer molregno 232098 [O-][S+](Cc1cc(Oc2ccc(Cl)c(Cl)c2)ccn1)c3nc4cscc4[nH]3 1932 3 1028987 actual 6.389 2.00043451177402 inhibitor molregno 1028987 COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccc(Cl)c(Cl)c3)cc(c1O)[N+](=O)[O-] 4883 26 609907 predicted 3.14562797026313 6.06874727111401 enhancer molregno 609907 COc1ccc(C(=O)Nc2cc[n+]([O-])cc2Cl)c3ccc(nc13)C(F)(F)F 1452 5 2089098 predicted 6.14288503361006 3.12915235754712 inhibitor molregno 2089098 Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3cccc(Cl)c3 11610 2 2089099 predicted 5.15238503361006 3.12915235754712 inhibitor molregno 2089099 Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccc(Cl)cc3 11610 2 870101 predicted 3.02879411764706 5.80361929335697 enhancer molregno 870101 Fc1cc(Cl)ccc1NC(=O)c2cccc3ccccc23 2964 11 218422 predicted 4.330039697422 2.32463517654892 inhibitor molregno 218422 OC(=O)c1ccccc1\N=C\c2nc(oc2O)c3ccc(Cl)cc3 1104 2 389790 predicted 3.2357315057774 5.62303971078059 enhancer molregno 389790 COc1ccc2OC(=O)Sc2c1C(=O)\C=C\c3ccc(Cl)cc3 2952 4 2089101 predicted 4.967 2.32777686382339 inhibitor molregno 2089101 Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3cccc(F)c3 11610 2 2089102 predicted 4.967 2.32777686382339 inhibitor molregno 2089102 Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccc(F)cc3 11610 2 2089100 predicted 4.967 2.32777686382339 inhibitor molregno 2089100 Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccccc3F 11610 2 798050 predicted 3.01370401851897 5.05724338846727 enhancer molregno 798050 Oc1ccccc1c2cc(nc(n2)c3ccccc3)C(F)(F)F 5101 6 879610 actual 4.942 2.00043451177402 inhibitor molregno 879610 Cc1nc(c(cc1c2nc(cs2)c3ccccc3)C(=O)O)C(F)(F)F 6870 2 310375 predicted 4.4695 2.40527307340261 inhibitor molregno 310375 OC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cn2)C(F)(F)F)c3ccccc3 2417 2 2018911 predicted 4.6435 3.52155468023099 inhibitor molregno 2018911 Cc1[nH]nc2ccc(cc12)C3C4C(=O)OCC4=NC(=C3[N+]#[C-])C(F)(F)F 11080 2 767713 predicted 4.89466666666667 3.50633007818964 inhibitor molregno 767713 O=C(\C(=C/[C-](C#N)C#N)\[n+]1ccccc1)c2ccccc2 6409 2 476501 predicted 4.29352090378089 3.84833426237435 inhibitor molregno 476501 OC(=O)\C(=C\C(=O)c1cccc(NC(=O)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-])c1)\O 3418 2 119058 predicted 3.60160660819665 5.50019554007722 enhancer molregno 119058 CC(=O)Nc1ccc2N3C(=O)c4ccccc4N=C3C(=O)c2c1 493 9 409165 predicted 4.32834964097573 3.1200580684364 inhibitor molregno 409165 OC(=O)c1cc(ccc1NC(=O)c2cc3ccccc3[nH]2)C#N 1813 2 2092788 predicted 4.52152349738492 3.10044011457105 inhibitor molregno 2092788 Oc1ccc2c(c1)nc(c3ccc(cc3)[N+](=O)[O-])c4cccn24 11647 2 337266 predicted 4.84952880900213 2.33724025488049 inhibitor molregno 337266 O=C1N(NS(=O)(=O)c2ccccc2)C(=S)S/C/1=C\c3ccc(cc3)C#N 2600 3 702619 predicted 4.691 3.08478700632596 inhibitor molregno 702619 CCOC(=O)c1c2C(=O)c3cnncc3C(=O)c2n4cccc(O)c14 4533 3 806183 actual 6.807 2.00043451177402 inhibitor molregno 806183 COc1cc(\C=C/2\SC(=O)NC2=O)ccc1Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-] 4976 16 906841 predicted 6.73360560010004 2.70717096363237 inhibitor molregno 906841 COc1cc(\C=C\2/SC(=O)NC2=O)ccc1Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-] 4976 27 8258 predicted 3.26617318871009 5.6815274633869 enhancer molregno 8258 C=C1C(Oc2ccccc2C1=O)c3ccc(cc3)C#N 1636 3 1570479 predicted 3.02961943713547 5.13986819781773 enhancer molregno 1570479 O=C1C(=COc2ccccc12)Cc3ccc(cc3)C#N 53 4 459928 predicted 3.48072865808235 6.40728798299499 enhancer molregno 459928 COc1ccc2NC3=C(Sc2c1)C(=O)c4ccccc4C3=O 1841 3 2081141 predicted 5.18324910542437 3.5405752784418 inhibitor molregno 2081141 N#C\C(=C/c1ccc2OCOc2c1)\c3ccc4OCOc4c3 11515 26 379231 predicted 4.70121136812978 3.21212186002474 inhibitor molregno 379231 Oc1ccc2oc(cc2c1)C(=O)c3cc4cc(O)ccc4[nH]3 2207 3 808131 actual 3 8.99995656838041 enhancer molregno 808131 COc1ccc(N\C(=C(\C(=C(Cl)Cl)Cl)/[N+](=O)[O-])\n2nnc3ccccc23)cc1 4710 14 418329 predicted 3.06718799086573 5.08908056053366 enhancer molregno 418329 Clc1ccc(cc1)n2ncc3CC(=O)Nc4ccccc4c23 2941 23 571184 predicted 4.43009941235771 2.61687685967724 inhibitor molregno 571184 Oc1cccc(NCC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2)c1 4019 3 197657 predicted 4.81335336818921 2.83193655630088 inhibitor molregno 197657 Clc1cccc(Nc2[nH]cnc3nnc(c4ccccc4)c23)c1 2094 9 542795 predicted 3.45040325427699 5.10246790208632 enhancer molregno 542795 CCn1c(Sc2ccc(c(c2)C#N)[N+](=O)[O-])nnc1c3cccc(Cl)c3 3974 2 614974 predicted 4.74244982580681 2.36707037716072 inhibitor molregno 614974 Cc1cc2OC(=O)C=C(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc3ccc(Cl)cc3[N+](=O)[O-] 2051 8 1587655 predicted 3.565 5.6834027770876 enhancer molregno 1587655 Oc1c(ccc2ccccc12)C(=O)Nc3cccc(Cl)c3 1762 2 915564 actual 3 5.28806501849961 enhancer molregno 915564 Clc1ccccc1NC(=O)Oc2ccc3ccccc3c2 5587 3 1538152 predicted 4.69559346353494 2.62814299393241 inhibitor molregno 1538152 OC(c1cccc(Cl)c1)c2nc(cs2)c3cccc(c3)C(=O)O 8714 2 89776 predicted 4.44310253209451 3.31787146068837 inhibitor molregno 89776 OC(c1ccccc1Cl)c2nc(cc3cc(O)c(O)cc23)C(=O)O 2105 2 90105 predicted 5.104 3.46656096109848 inhibitor molregno 90105 OC(=O)c1cc(Cc2ccc(O)c(O)c2)c3cc(O)c(Cl)cc3n1 2104 2 106364 predicted 3.729 7.74876770556487 enhancer molregno 106364 FC(F)(F)c1cccc(c1)c2nc3cccc4C(=O)NCCn2c34 1263 2 2023591 predicted 4.28094121073631 2.28094247747116 inhibitor molregno 2023591 FC(F)(F)CNC(=O)Nc1cncc(c1)c2cnc3cc(ccn23)c4nncs4 10898 3 1477393 predicted 3.0853646631799 4.99897725149651 enhancer molregno 1477393 Cn1nc(c2C(=O)N(N=Nc12)c3cc4N(CC=C)C(=O)COc4cc3F)C(F)(F)F 8917 4 1106979 predicted 3.02645369805434 5.12576660983662 enhancer molregno 1106979 COc1ccc(cc1)c2n[nH]c3c2cnc4ccc(F)cc34 7397 2 2089111 predicted 5.104 2.54393190875257 inhibitor molregno 2089111 Oc1cccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c1O 11610 2 2089108 predicted 5.104 2.00043451177402 inhibitor molregno 2089108 Oc1ccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c(O)c1 11610 2 1683938 actual 5.725 2.00043451177402 inhibitor molregno 1683938 [O-][N+](=O)c1ccccc1\C=C\C=N\n2c(S)nnc2c3ccccc3F 753 18 1469680 predicted 3.11408926983284 6.03376155560808 enhancer molregno 1469680 Fc1ccccc1NC(=O)c2ccc3ccccc3c2 3049 2 826270 actual 3 8.99995656838041 enhancer molregno 826270 Fc1cccc(c1)C(=O)Nc2ccc3ccccc3c2 2046 15 643977 predicted 5.48442464347437 2.4719791313325 inhibitor molregno 643977 OC(=O)C\C(=C/c1cccc(F)c1)\c2nc3ccccc3s2 3659 2 599226 predicted 5.0184821050764 2.28140838982538 inhibitor molregno 599226 OC(=O)Cc1sc(nc1c2ccccc2)c3ccc(F)cc3 4210 2 648026 predicted 3.318 5.1259011738255 enhancer molregno 648026 CN1C(=O)c2ccccc2c3ccc4cccnc4c13 4431 5 2092774 predicted 4.53066841814951 3.73670453554065 inhibitor molregno 2092774 Oc1ccc(cc1)c2nc3ccccc3n4cccc24 11647 2 2010844 predicted 4.6294829612694 2.88998998537071 inhibitor molregno 2010844 Cc1cc(C(=O)O)c2nc(C#Cc3ccccc3)[nH]c2c1 11130 2 604573 predicted 3.18753063169585 4.98109523325718 enhancer molregno 604573 O=C1Nc2ccc(cc2/C/1=C/c3ccc[nH]3)c4occc4 2114 2 2079931 predicted 4.4575 2.97415927429553 inhibitor molregno 2079931 O\N=C/1\C(=C/2\C(=O)Nc3ccccc23)\Cc4ccccc14 734 5 347770 predicted 4.4035178915717 2.57796972005712 inhibitor molregno 347770 Oc1ccc2[nH]c(cc2c1)C(=O)c3cc4cc(O)ccc4[nH]3 2207 236 765830 actual 3 5.17609125905568 enhancer molregno 765830 CC(=O)c1c(O)nc2ccc(cc2c1c3ccccc3)[N+](=O)[O-] 7417 6 788029 actual 3 8.99995656838041 enhancer molregno 788029 Oc1ccc(NC(=O)\C(=C/c2ccc3OCOc3c2)\C#N)cc1 653 13 262951 predicted 4.35075067202176 2.75348954334504 inhibitor molregno 262951 OC(=O)c1cccc(NC2=C(C(=O)NC2=O)c3ccccc3)c1 1853 2 841987 actual 6.348 2.00043451177402 inhibitor molregno 841987 O=C1NC(=O)\C(=C/C=C/c2occc2)\C(=O)N1c3ccccc3 4640 34 304679 predicted 4.30833201953293 2.82406048519635 inhibitor molregno 304679 OC(=O)c1csc(NC(=O)c2ccc(Oc3ccccc3)cc2)n1 2377 2 1289691 predicted 3.14324240473972 5.53953459067005 enhancer molregno 1289691 OC(=O)Cc1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1 8206 4 89613 predicted 4.76510602492206 3.29563685094496 inhibitor molregno 89613 Nc1cc2cc(nc(C(=O)c3ccc(O)c(O)c3)c2cc1O)C(=O)O 2076 2 131739 predicted 4.28538918650148 3.02922938314382 inhibitor molregno 131739 OC(=O)c1ccc2ccc(nc2c1O)C(=O)Nc3ccc(O)c(O)c3 2255 3 136337 predicted 6.03805702364866 3.87367107174357 inhibitor molregno 136337 O=C1N2CCSC2(c3cccc(c3)C#N)c4ccccc14 1119 2 757770 actual 3 5.86530142610254 enhancer molregno 757770 [O-][N+](=O)c1ccc(cc1)C(=O)N(c2ccccn2)c3ccccn3 7810 2 845412 predicted 4.57502688367799 4.87413835418529 both molregno 845412 CS(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3oc(cc3)c4ccccc4)\C(=N)N12 4705 8 843976 actual 5.084 2.00043451177402 inhibitor molregno 843976 Sc1nnc(c2cccc3ccccc23)n1c4cccnc4 5395 5 1282960 predicted 3.16079247314309 5.39380888679465 enhancer molregno 1282960 [O-][n+]1onc2ccc(\C=N\NC(=O)c3cnn(c3)c4ccccc4)cc12 8065 5 910243 actual 3 5.17609125905568 enhancer molregno 910243 COC1=C(C(=O)c2ccccc2C1=O)c3ccccc3 5564 23 1322962 predicted 3.41985812244786 5.01344870845006 enhancer molregno 1322962 Cc1oc2c3ccc(O)cc3c(O)cc2c4cccc14 8231 2 1612350 predicted 4.54897306903282 3.85433555916196 inhibitor molregno 1612350 Oc1cc(C(=O)c2ccccc2)c(O)c3ccccc13 1986 5 430202 predicted 4.31249380533256 2.00043451177402 inhibitor molregno 430202 OC(=O)c1cccc(c1)c2ccc3cc(O)ccc3c2 3285 2 1788405 predicted 4.43865739610867 2.60647393469139 inhibitor molregno 1788405 OC(=O)c1ccc(cc1O)c2ccc3cc(O)ccc3c2 1632 4 1788409 predicted 4.45009676874883 3.03667690650967 inhibitor molregno 1788409 OC(=O)c1cc(ccc1O)c2ccc3cc(O)ccc3c2 1632 4 1074036 predicted 3 5.09042948641006 enhancer molregno 1074036 Fc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2c1 7171 6 912999 predicted 6.315 2.00043451177402 inhibitor molregno 912999 COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccccc3)cc(Br)c1O 4883 15 393708 predicted 3.22639469684891 4.99025576526075 enhancer molregno 393708 COc1ccc(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc23)cc1 2984 2 902276 actual 3 5.30756086282294 enhancer molregno 902276 Clc1ccccc1OP(=O)(Nc2cccnc2)Oc3ccccc3Cl 5849 7 216911 predicted 3.09124692350255 5.83129925880329 enhancer molregno 216911 OC(=O)C1=C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1 767 8 1518056 predicted 4.3708494123577 2.90551094313043 inhibitor molregno 1518056 CCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c([nH]c2c1)C(=O)O 9085 2 1518054 predicted 4.3708494123577 2.90551094313043 inhibitor molregno 1518054 CCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c([nH]c2c1)C(=O)O 9085 2 953806 actual 3 4.98262590393058 enhancer molregno 953806 [O-][N+](=O)c1cc(ccc1NCCCNC(=O)c2cc(F)c(F)cc2Cl)C(F)(F)F 5633 15 1779127 predicted 3.56340430761462 5.21346338823274 enhancer molregno 1779127 CCOC(=O)c1sc2ccccc2c1N=NNc3ccc(F)c(Cl)c3 6148 2 377144 predicted 3.1416195349215 5.0492448302712 enhancer molregno 377144 CC(=O)c1cc(F)c(Cl)cc1OCC(=O)Nc2ccccc2C(=O)O 2875 2 1148142 predicted 4.37402449092278 4.3013268597094 inhibitor molregno 1148142 Oc1ccc2cccc(NC(=O)Nc3ccccc3Cl)c2c1 83 2 1307685 actual 6.861 2.00043451177402 inhibitor molregno 1307685 C\C(=N/Nc1ccc(Cl)c(c1)C(=O)O)\c2oc3ccccc3c2 5985 13 893935 actual 3 5.28806501849961 enhancer molregno 893935 Clc1ccccc1CSCC(=O)NN2C(=O)c3ccccc3C2=O 6530 9 971958 actual 6.306 2.00043451177402 inhibitor molregno 971958 Cc1oc(\C=C\2/C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 4046 19 1034632 actual 3 5.01737409606942 enhancer molregno 1034632 [O-][N+](=O)c1oc(cc1)C(=O)N(Cc2oc(nn2)c3ccccc3Cl)C4CC4 6073 8 1604747 predicted 4.33425 2.00043451177402 inhibitor molregno 1604747 Cc1ccc(cc1)c2cc3N=C(NC(=O)n3n2)SCC4=C(Cl)C(=O)NC(=O)N4 9398 2 1612488 predicted 4.40319676992369 2.70212188224676 inhibitor molregno 1612488 Cc1nc(sc1C(=O)NCc2ccc(F)c(F)c2)N3C=CC(=CC3=O)O 9461 5 578582 predicted 3.16312815077426 5.09399182568721 enhancer molregno 578582 COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N 4090 2 725033 actual 3 5.23113882538659 enhancer molregno 725033 Cc1nn(C)cc1NC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4occc4 6284 4 130900 predicted 3.00285984316004 4.98109523325718 enhancer molregno 130900 CCc1cc(c2ccc[nH]2)c3C(=O)Nc4ccc(F)c1c34 907 2 771746 actual 5.39 2.00043451177402 inhibitor molregno 771746 Oc1cc2ccccc2cc1C(=O)NNS(=O)(=O)c3ccc(F)cc3 6908 6 850521 actual 3 5.54967192186827 enhancer molregno 850521 Cc1nc2c3cc(F)ccc3n(Cc4ccccc4)c2s1 5681 13 953585 actual 3 5.10473535052001 enhancer molregno 953585 Fc1ccc(NC(=Nc2cccc3ccccc23)S)cc1 5530 10 1573007 predicted 4.44987912273694 2.96140531738145 inhibitor molregno 1573007 Fc1ccc(COc2cccc(c2)C(=O)CC(=O)c3nnn[nH]3)cc1 9293 2 1987691 predicted 3.03367464347436 5.00606752669424 enhancer molregno 1987691 Fc1ccc(cc1)c2n[nH]c3cc(NC(=O)NCc4occn4)ncc23 11152 2 1265361 predicted 3 4.99322951845739 enhancer molregno 1265361 COc1ccc(cc1F)c2ccc3c(O)cccc3c2 971 3 2035709 predicted 4.28235388259599 4.17924729913326 inhibitor molregno 2035709 Ic1cccc2C3=CC(=NCC(=O)N3CCc12)c4cocc4 11244 3 565562 predicted 3.04250704924489 6.45329055358033 enhancer molregno 565562 Cc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2 3867 2 429452 predicted 3.18696626462916 5.11831802963792 enhancer molregno 429452 O=C1Cc2c(c3ncccc3N1)n4CCc5cccc2c45 3286 5 418327 predicted 3.0481764835386 5.30944946234609 enhancer molregno 418327 O=C1Cc2cnn(c3ccccc3)c2c4ccccc4N1 2941 24 387824 predicted 3.93149960307764 5.03199162405487 enhancer molregno 387824 O=C1Nc2ccccc2c3cn(Cc4ccccc4)nc13 2941 3 435133 predicted 4.35125066962833 2.99504368366045 inhibitor molregno 435133 OC(=O)c1ccc(cc1)c2ccnc(Nc3ccccc3)n2 3244 2 108909 predicted 4.94778865754207 3.2526599731204 inhibitor molregno 108909 OC(=O)Cc1nn(Cc2nc3ccccc3s2)c4ccccc14 194 3 846069 predicted 6.274 2.00043451177402 inhibitor molregno 846069 CN1N(C(=O)\C(=C/c2cccc(c2)[N+](=O)[O-])\C1=O)c3ccccc3 5788 21 1003967 actual 3 5.06963592814139 enhancer molregno 1003967 [O-][N+](=O)c1oc(cc1)C(=O)Nc2ccc(Cc3ccncc3)cc2 2437 13 980174 actual 3 5.47712125471966 enhancer molregno 980174 [O-][N+](=O)c1ccccc1c2oc(cc2)C(=O)NCc3cccnc3 5133 3 892108 actual 3 5.06963592814139 enhancer molregno 892108 [O-][N+](=O)c1cccc2C(=O)N(CC(=O)NCc3ccccc3)C(=O)c12 6972 4 1736044 predicted 4.63984742648915 2.88057563198855 inhibitor molregno 1736044 NS(=O)(=O)c1cccc(NC(=S)NC(=O)C2=Cc3ccccc3OC2=O)c1 3649 2 1736045 predicted 4.63984742648915 2.70025561599324 inhibitor molregno 1736045 NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2=Cc3ccccc3OC2=O)cc1 3649 2 864713 actual 3 8.99995656838041 enhancer molregno 864713 O=C(Nc1nc(cs1)c2ccncc2)\C=C\c3ccccc3 5040 14 1685566 predicted 3.16312815077426 6.05213305794074 enhancer molregno 1685566 Oc1ccc2ccccc2c1\C=N\Cc3cn4ccsc4n3 5134 18 945374 predicted 3.04958012061695 5.95452936070294 enhancer molregno 945374 N#Cc1cccc(c1)c2nccc(NCc3cccnc3)n2 5209 10 987381 predicted 3.03892135362528 6.5102888449871 enhancer molregno 987381 N#Cc1cccc(c1)c2cc(NCc3cccnc3)ncn2 5209 7 1832588 predicted 3.22381616237 5.22429257874563 enhancer molregno 1832588 Oc1cccc(Nc2ncc(C#N)c(Nc3cccc(O)c3)n2)c1 10016 2 1026676 actual 3 5.52476288915489 enhancer molregno 1026676 [O-][N+](=O)c1nnn(n1)[C@@H]2[C@H](CC(=CC2=O)c3cccs3)c4ccccc4 5094 24 965028 actual 3 5 enhancer molregno 965028 Cc1cc(NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])n(n1)c3ccccc3 3867 6 1500979 predicted 3.30169349280201 5.01517937587052 enhancer molregno 1500979 COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4c(cccc4s3)[N+](=O)[O-] 9032 4 1307957 predicted 4.9135 2.79169819808347 inhibitor molregno 1307957 OC(=O)c1ccccc1Nc2ncnc(Nc3ccc4cn[nH]c4c3)n2 6150 27 685228 predicted 4.3138125 3.91775870136565 inhibitor molregno 685228 NC(=O)C1=CC2c3ccccc3C1c4ccccc24 4472 2 1431452 predicted 4.863 2.93972990007756 inhibitor molregno 1431452 OC(=O)c1ccc(Nc2cccc3ccccc23)cc1 1588 2 973246 actual 5.825 2.00043451177402 inhibitor molregno 973246 OC(=O)c1cc2ccccc2cc1Nc3ccccc3 450 8 1413962 predicted 3.06821770352998 5.02903729410438 enhancer molregno 1413962 CN1C=C(C(=O)c2ccccc12)c3ccccc3C(=O)O 8720 2 2081127 predicted 4.46384579439252 2.93568756158832 inhibitor molregno 2081127 COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)cc1 11515 27 2081119 predicted 4.4575 2.82668274687184 inhibitor molregno 2081119 COc1ccc(cc1)\C(=C\c2ccc3OCOc3c2)\C#N 11515 26 376589 predicted 3.06908333333333 5.41745173892843 enhancer drug CEPHARANONE B COc1cc2C(=O)Nc3cc4ccccc4c(c1OC)c23 2872 4 1431359 predicted 5.48841860122545 2.2768338958566 inhibitor molregno 1431359 OC(=O)c1ccccc1Nc2c(O)ccc3ccccc23 450 2 735196 actual 3 8.99995656838041 enhancer molregno 735196 OC(c1ccc2OCOc2c1)c3nccc4ccccc34 6863 4 745139 predicted 4.32057172514617 2.96778562109461 inhibitor molregno 745139 COc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(=O)O 786 10 1177891 predicted 4.8883155400111 2.49806576350446 inhibitor molregno 1177891 OC(=O)CSc1oc2cc(\C=C\c3ccccc3)ccc2n1 7636 2 1791737 predicted 4.45809270725055 3.44099853748062 inhibitor molregno 1791737 Oc1ccc(O)c(c1)C(=O)\C=C\c2c[nH]c3ccc(O)cc23 9988 2 240163 predicted 4.42987078000255 2.75238474795797 inhibitor molregno 240163 Oc1cccc(NC(=O)c2cc3cccc(O)c3cc2O)c1 1762 2 2054113 predicted 4.60803076923077 2.82821591463541 inhibitor molregno 2054113 O\N=C(/COC1=Cc2ccccc2OC1=O)\c3ccccc3 11361 2 497024 predicted 4.47529930853737 2.99296305875508 inhibitor molregno 497024 Cc1cc(C)c2OC=C(\C=C/3\SC(=O)N(CC(=O)O)C3=O)C(=O)c2c1 3770 3 1031119 actual 3 8.99995656838041 enhancer molregno 1031119 O=C1CC(c2cccs2)c3ccc4ccccc4c3N1 6876 10 377 predicted 4.54022718523608 2.08227009978636 inhibitor molregno 377 CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3ncc(Br)nc3C#N 850 2 617186 predicted 4.6755700580495 3.21382590675274 inhibitor molregno 617186 Cc1noc(Cc2nc3c4cc(Br)ccc4n5cnc(C)c5Cn3n2)n1 4071 7 777399 actual 3 5.50060235056919 enhancer molregno 777399 Oc1ccc2ccccc2c1CNc3ccc(Br)cc3 4775 15 1225425 predicted 4.60993877825121 2.47653369180207 inhibitor molregno 1225425 Cc1ccc(cc1F)C(O)c2nc(c[nH]2)c3ccc(Cl)cc3 7864 4 1208184 predicted 5.16267311191682 2.86575080294412 inhibitor molregno 1208184 Cc1ccc(cc1)c2c[nH]c(n2)C(O)c3cc(F)cc(Cl)c3 7864 4 1409234 predicted 4.66254166666667 2.64539543862818 inhibitor molregno 1409234 Cc1cc(Cl)ccc1C(O)c2nc(c[nH]2)c3cccc(F)c3 7864 3 1406292 predicted 4.59867439227088 2.43007237442229 inhibitor molregno 1406292 Cc1cc(ccc1F)C(O)c2nc(c[nH]2)c3ccccc3Cl 7864 2 1212228 predicted 4.66686626151392 2.87683643270914 inhibitor molregno 1212228 Cc1cc(Cl)ccc1C(O)c2nc(c[nH]2)c3ccc(F)cc3 7864 3 1411132 predicted 4.81189918969451 4.17357743841649 inhibitor molregno 1411132 Cc1cc(F)ccc1C(O)c2nc(c[nH]2)c3ccc(Cl)cc3 7864 3 1489634 predicted 3.09376531584793 6.07186230779643 enhancer molregno 1489634 C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCC(=O)N)nn3 8964 4 155366 predicted 3.42786348237649 5.16995167280605 enhancer molregno 155366 OCc1cc(NC=O)cc(Nc2ccnc3cc(Cl)ccc23)c1 1993 2 1087813 actual 5.009 2.00043451177402 inhibitor molregno 1087813 Clc1cccc(CNC(=O)c2ccc(NC(=O)CC#N)cc2)c1 4854 2 876070 predicted 4.71410331262395 2.5879511720503 inhibitor molregno 876070 Cn1cccc1\C=C\2/C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O 4046 17 694793 predicted 3.49391027133615 5.07718702516671 enhancer molregno 694793 NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc2nc3cc4OCCOc4cc3[nH]2 4591 5 337995 predicted 5.34575 2.6060591321283 inhibitor molregno 337995 Clc1ccc(NC(=O)c2scnc2CCc3ccncc3)cc1 2601 3 1471651 predicted 3 5.06984075392701 enhancer molregno 1471651 Cc1ccc2cc(C3CC(=NN3)c4ccsc4)c(Cl)nc2c1 8905 2 1604809 predicted 4.33310772039961 3.44130060148965 inhibitor molregno 1604809 OC(=O)C(=O)CC(=O)\C=C\c1cccn1Cc2cccc(Cl)c2 9366 5 394003 predicted 4.50244247888943 2.86642453412668 inhibitor molregno 394003 COc1cc(\C=C(/C(=O)O)\c2ccc(Cl)cc2)c(cc1OC)[N+](=O)[O-] 2986 2 778454 predicted 4.38389 2.86696071223857 inhibitor molregno 778454 Cn1c(NCc2ccc(F)cc2F)ncc1c3ccc(F)cc3 5529 10 2083066 predicted 4.37463053940562 3.20781956807254 inhibitor molregno 2083066 FC(F)(F)CNC(=O)c1ccc(NC(=O)\C=C\c2cccnc2)cc1 11554 2 108178 predicted 3.03330334727519 5.03633030065111 enhancer molregno 108178 CC1=C(C)C(=O)N(Cc2nc3cc(ccc3s2)C(F)(F)F)N=C1CC(=O)O 228 3 1624204 predicted 3 6.63255733049725 enhancer molregno 1624204 Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cnccn3)C(=O)N4CCOCC4 9501 3 150199 predicted 3.0279840696594 5.24124236537292 enhancer molregno 150199 Oc1ccc(cc1)[C@@H]2N(CCc3cc(O)ccc23)C(=O)C(F)(F)F 1925 3 150198 predicted 3.0279840696594 5.24124236537292 enhancer molregno 150198 Oc1ccc(cc1)[C@H]2N(CCc3cc(O)ccc23)C(=O)C(F)(F)F 1925 3 342141 predicted 3.02525598260577 5.18148088357893 enhancer molregno 342141 CC(=O)N1Cc2ccccc2CSc3ccc(cc13)C(F)(F)F 2630 2 1491144 predicted 3 6.4301267379852 enhancer molregno 1491144 COc1ccc(cc1)C(=O)C(NNc2ccc(F)cc2)C(=O)C(F)(F)F 8986 2 1644 predicted 3.00460013392567 5.06867526423541 enhancer molregno 1644 Fc1ccc2CCCc3[nH]c(nc3c2c1)c4ccncc4 1889 2 918433 actual 6.306 2.00043451177402 inhibitor molregno 918433 Fc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1 6517 6 529362 predicted 3.18380310910103 5.12030644036953 enhancer molregno 529362 Nc1nc(N)c2c(ccc3c2ccn3Cc4ccc(F)cc4)n1 3944 3 529873 predicted 3.14815407499816 5.16527265445959 enhancer molregno 529873 Nc1nc(N)c2c(ccc3c2ccn3Cc4cccc(F)c4)n1 3944 5 330423 predicted 4.69275 3.17257342749446 inhibitor molregno 330423 CC(O)c1cc(nc2ccc(O)cc12)c3ccc(O)c(F)c3 2555 3 292890 predicted 4.55 5.40115940510751 both molregno 292890 Cc1c2ccccc2[n+](C)c3c4ccccc4[nH]c13.[O-]S(=O)(=O)C(F)(F)F 2089 5 462163 predicted 4.414 3.49141479214993 inhibitor molregno 462163 [I-].CC[n+]1c2ccccc2cc3[nH]c4ccccc4c13 284 2 462163 predicted 4.414 3.49141479214993 inhibitor molregno 462163 [I-].CC[n+]1c2ccccc2cc3[nH]c4ccccc4c13 284 2 1307081 predicted 4.74300273398443 3.58285572086865 inhibitor molregno 1307081 Cc1c2cccnc2c(C)c3[nH]c4ccc(O)cc4c13 1492 3 951856 actual 3 6.38021124171161 enhancer molregno 951856 Oc1ccc(cc1)C2Nc3cccc4cccc(N2)c34 4665 19 2093978 predicted 4.3605 2.84353833660363 inhibitor molregno 2093978 CC(=O)c1ccccc1Oc2nc(C)nc3ccccc23 11656 2 711094 predicted 3.28668102997991 5.14534167152352 enhancer molregno 711094 Cc1cccc(C(=O)Nc2cnc3ccccc3c2)c1O 1762 3 1830858 predicted 4.70755239544003 3.7158201246302 inhibitor molregno 1830858 CCC1=C2N(C)C=Cc3c2n(C(=O)C1=O)c4ccccc34 10013 6 796786 actual 5.226 2.00043451177402 inhibitor molregno 796786 O=C(Nc1ccc(Nc2ccccc2)cc1)c3occc3 4843 21 930845 actual 5.462 2.00043451177402 inhibitor molregno 930845 Cc1ccc(cc1)c2nc(sc2CC(=O)O)c3cccnc3 4210 3 855882 actual 6.646 2.00043451177402 inhibitor molregno 855882 Cc1ccc(cc1)c2nc(sc2CC(=O)O)c3ccccn3 4210 5 1093792 predicted 4.54 2.56898709170727 inhibitor molregno 1093792 Cl.Oc1ccc(cc1O)C(=O)Cn2ccnc2c3ccccc3 4228 2 1029790 actual 3 5.41017446508905 enhancer molregno 1029790 CC1=C(C(=O)Nc2ccc3ncccc3c2)C(=CC(=O)O1)C 4758 10 1681352 actual 7.057 2.00043451177402 inhibitor molregno 1681352 CN1C(=O)\C(=N/OC(=O)c2cccc(C)c2)\c3ccccc13 5755 20 1320927 actual 3 5 enhancer molregno 1320927 Cc1oc(\C=N\NC(=O)c2cc3ccccc3cc2O)cc1 6390 15 1564706 predicted 4.641 2.77670732042625 inhibitor molregno 1564706 COc1ccc(NC2=CC(=O)\C(=N/O)\c3ccccc23)cc1 9232 2 991384 actual 6.694 2.00043451177402 inhibitor molregno 991384 COc1ccccc1NC(=O)c2cc(O)nc3ccccc23 6614 4 1832062 predicted 4.85712912273694 3.53274525445559 inhibitor molregno 1832062 CCN1C=Cc2c3C1=C(OC)C(=O)C(=O)n3c4ccccc24 10013 2 499455 predicted 4.31466064841748 2.40527307340261 inhibitor molregno 499455 Oc1ccc(CN\C=C\2/C(=O)NC(=O)c3ccccc23)cc1 3550 4 600906 predicted 4.54 2.46947965669559 inhibitor molregno 600906 Oc1ccc(cc1O)C(=O)Cn2ccnc2c3ccccc3 4228 2 75848 predicted 4.48258344493806 2.96854069421645 inhibitor molregno 75848 Oc1ccc2cc(ncc2c1O)C(=O)NCc3ccccc3 208 3 899992 predicted 4.4235499835548 2.76842070554796 inhibitor molregno 899992 O\N=C/1\[C@H]2C[C@]2(Oc3ccccc13)C(=O)Nc4ccccc4 6099 7 2072606 predicted 4.45088005826053 2.32537880791828 inhibitor molregno 2072606 ONC(=O)c1coc(n1)C(c2ccccc2)c3ccccc3 11443 3 404982 predicted 4.90506135716898 2.93337458114183 inhibitor molregno 404982 O\N=C(/COc1cccc2C=CC(=O)Nc12)\c3ccccc3 3029 3 130169 predicted 4.701 2.25141708518113 inhibitor molregno 130169 ONC(=O)c1cccc(OCc2ccc3ccccc3n2)c1 1496 2 404936 predicted 4.89151068686253 3.15672726832142 inhibitor molregno 404936 O\N=C(/COc1ccc2NC(=O)C=Cc2c1)\c3ccccc3 3029 3 404955 predicted 4.89783433300554 2.88863676164475 inhibitor molregno 404955 O\N=C(/COc1ccc2C=CC(=O)Nc2c1)\c3ccccc3 3029 3 753356 actual 3 5.17609125905568 enhancer molregno 753356 COc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-] 4833 13 997886 actual 3 5.43195909596147 enhancer molregno 997886 COC(=O)c1ccc(CSc2nc(O)c3c(C)c(sc3n2)C(=O)O)cc1 6307 8 863939 actual 3 5.06963592814139 enhancer molregno 863939 CSc1cccc(NC(=O)c2cccc3cccnc23)c1 2046 11 812635 actual 3 5.15806815492241 enhancer molregno 812635 O=C(CSc1ccccn1)Nc2ccc3ccccc3c2 5991 10 706551 predicted 4.71751022600963 2.77631703713803 inhibitor molregno 706551 Cc1[nH]nc2Nc3ccccc3C(=Nc12)c4ccccc4 4570 5 173807 predicted 4.30859821505813 3.55858681447464 inhibitor molregno 173807 Cc1ccccc1n2cc3c4ccccc4nc(N)c3n2 1817 4 2082299 predicted 4.51916808333535 3.75123676160976 inhibitor molregno 2082299 Cn1cc(cn1)c2cc(c3ccccc3)c4cn[nH]c4c2 11563 2 186842 predicted 3.0186560464396 5.59607959750748 enhancer molregno 186842 OC1=C(C(=O)Nc2ccccn2)c3nc4ccccc4n3CC1 333 17 1683827 predicted 4.47532047776095 3.08215543586357 inhibitor molregno 1683827 OC(=O)c1cccc(NC(=S)N\N=C\c2c[nH]c3ccccc23)c1 5355 15 859446 actual 3 6.06069784035361 enhancer molregno 859446 Cc1ccc(cc1)C2=NCCn3c2c4ccc(cc4[n+]3[O-])[N+](=O)[O-] 6718 12 920057 actual 3 5.26884531229258 enhancer molregno 920057 Cn1ncc(c1C(=O)Nc2ccc(cc2)c3ccccc3)[N+](=O)[O-] 3071 5 817364 predicted 4.8635723779226 3.57131571882988 inhibitor molregno 817364 COc1ccccc1c2nnc3SCC(=Nn23)c4ccc(O)c(O)c4 3442 34 600931 predicted 5.36541359116672 2.99972537133094 inhibitor molregno 600931 Cc1c(oc2nc(N)nc(N)c12)Sc3ccc4ccccc4c3 1996 3 600930 predicted 5.36448689227088 3.10876685793829 inhibitor molregno 600930 Cc1c(oc2nc(N)nc(N)c12)Sc3cccc4ccccc34 1996 2 30297 predicted 4.33425 2.80185885755159 inhibitor molregno 30297 Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1 876 4 29867 predicted 4.33425 2.8198012628639 inhibitor molregno 29867 Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1 876 3 1012641 actual 3 8.99995656838041 enhancer molregno 1012641 Cc1nnc(SCc2nc3ccccc3s2)n1c4ccccc4 5672 13 562231 predicted 3.18598859478971 5.98491245204531 enhancer molregno 562231 C(Sc1nn2c(Cc3ccccc3)nnc2s1)c4ccccc4 3840 3 1149862 predicted 3.01090150623051 5.10687250030868 enhancer molregno 1149862 [O-][N+](=O)c1oc(cc1)c2nnc(s2)N3CCN(CC3)c4ccc(cc4)C#N 2517 2 504135 predicted 3 6.17300328522601 enhancer molregno 504135 [K+].COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(OC)c3)OS(=O)(=O)[O-] 3319 2 601714 predicted 4.38862605025808 3.10648179444658 inhibitor molregno 601714 COc1ccc2C(=S)C=C(Oc2c1)c3ccc(C)cc3 1072 3 601711 predicted 4.43723859261804 3.00491123274167 inhibitor molregno 601711 COc1ccc(cc1)C2=CC(=S)c3ccc(C)cc3O2 1072 2 2082344 predicted 5.13763098260578 3.01805299571233 inhibitor molregno 2082344 Cc1cccc(c1)C(=O)CC2OC(=O)c3ccccc23 8785 2 2082343 predicted 5.17858732173719 3.02759796804261 inhibitor molregno 2082343 Cc1ccccc1C(=O)CC2OC(=O)c3ccccc23 8785 2 1427624 predicted 4.4490385971434 2.99725318933211 inhibitor molregno 1427624 Cc1ccc(cc1)C(=O)CC2OC(=O)c3ccccc23 8785 3 2088874 predicted 4.4575 3.05917599401178 inhibitor molregno 2088874 Oc1ccc(\C=C\C(=O)c2ccc3OCCc3c2)cc1 11600 2 2082342 predicted 4.3605 2.56799264631451 inhibitor molregno 2082342 COc1ccccc1C(=O)CC2OC(=O)c3ccccc23 8785 2 794836 predicted 3.55166666666667 5.16906221316382 enhancer molregno 794836 COc1ccc(cc1)C2=CC3=CC(=O)C(C)(O)C(=O)C3=CO2 6760 3 2087083 predicted 4.48983333333333 3.43129890714589 inhibitor molregno 2087083 COc1cccc(O)c1C(=O)\C=C\c2ccc3OCOc3c2 11595 2 601891 predicted 4.43267398838982 2.62461744981363 inhibitor molregno 601891 Oc1cc(O)cc(\C=C\C(=O)\C=C\c2cc(O)cc(O)c2)c1 4235 2 146299 predicted 3.0990138827373 5.18775417039218 enhancer drug 5-HYDROXY ROFECOXIB CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2O)c3ccccc3 821 3 174891 predicted 4.53028339173093 3.36841500817072 inhibitor molregno 174891 OC(=O)CCSC1c2cccc(O)c2C(=O)c3c(O)cccc13 831 4 1956544 predicted 3.17974401621446 5.09458831600993 enhancer molregno 1956544 COc1cc(C=O)ccc1OC(=O)COC(=O)c2cc(O)cc(O)c2 10790 3 1536566 predicted 3 5.50019554007722 enhancer molregno 1536566 CNc1c(Br)cc(cc1Br)C(O)C2=CCc3ccccc23 9172 3 779117 actual 3 5.57540779655652 enhancer molregno 779117 NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-].OC(=O)C(F)(F)F 4778 20 779117 actual 3 5.57540779655652 enhancer molregno 779117 NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-].OC(=O)C(F)(F)F 4778 20 1523646 predicted 3.65775612633917 5.08019539071701 enhancer molregno 1523646 COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCO 224 2 1489631 predicted 3.07119349815004 5.01080527530015 enhancer molregno 1489631 CCSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2 8964 5 92703 predicted 4.38507322877336 5.03285056715426 both molregno 92703 OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(I)cc(Cl)cc3N1 995 8 1947712 predicted 4.525 2.9995578124222 inhibitor molregno 1947712 COc1cc2c(cc1c3c(C)n[nH]c3C)[nH]c4ccnc(Cl)c24 10751 2 783665 actual 7.01 2.00043451177402 inhibitor molregno 783665 Cc1onc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1 3579 6 886396 actual 3 5.62973141792582 enhancer molregno 886396 COc1ccc(Cl)cc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2 5803 4 1367111 predicted 3.73265277784835 5.02334456711141 enhancer molregno 1367111 Clc1cccc(Nc2nc(CC(=O)NCc3ccccn3)cs2)c1 6366 7 1746813 predicted 4.55065549574921 3.78711229508377 inhibitor molregno 1746813 NC1NC(=S)NN=C1n2c(c3ccccc3)c(c4cc(Cl)ccc24)S(=O)(=O)N 9742 2 1013224 actual 5.328 2.00043451177402 inhibitor molregno 1013224 Cn1c(NCc2ccc(F)cc2)ncc1c3ccc(F)cc3 5529 21 948067 predicted 5.28184444444444 2.59809739497972 inhibitor molregno 948067 Cn1c(NCc2cccc(F)c2)ncc1c3ccc(F)cc3 5529 15 2086874 predicted 4.6418052419117 3.39146323019561 inhibitor molregno 2086874 FC(F)(F)c1ccc(NC(=O)C2CCc3ccccc3N2)cc1 11578 4 256652 predicted 4.46080062198714 4.07845780700998 inhibitor molregno 256652 CC(C)N1C(=NC(=O)c2ccccc12)c3ccccc3F 519 2 1403701 predicted 5.50389178637964 3.2224888290427 inhibitor molregno 1403701 Cc1ccccc1c2c[nH]c(n2)C(O)c3ccc(F)cc3 7864 2 831512 actual 8.337 2.00043451177402 inhibitor molregno 831512 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccc(F)cc3 3739 2 963620 predicted 5.742 2.00043451177402 inhibitor molregno 963620 COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c3ccc(F)cc3 5246 12 1026344 actual 5.716 2.00043451177402 inhibitor molregno 1026344 Cn1c(NCc2cccc(F)c2)ncc1c3cccc(c3)[N+](=O)[O-].OC(=O)C(=O)O 6912 10 2050668 predicted 3 5.09713205550952 enhancer molregno 2050668 OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3cc(F)ccc13 11356 2 2035707 predicted 3.29919701988615 5.39679381409161 enhancer molregno 2035707 Cn1ccc(n1)C2=NCC(=O)N3CCc4c(I)cccc4C3=C2 11244 3 983983 predicted 4.80007869281309 3.53877635862133 inhibitor molregno 983983 Cc1cc(c(C)cn1)c2cccc3ccccc23.Oc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 969 11 963418 predicted 3.02675206630886 5.12313900245333 enhancer molregno 963418 Cc1nn2c3CCCC(=O)c3cnc2c1c4ccccc4 6001 8 474644 predicted 3 5.45698056983485 enhancer molregno 474644 Cc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34 1263 2 429503 predicted 3.10760288696708 5.1411203721673 enhancer molregno 429503 CCn1c2c(CC(=O)Nc3cccnc23)c4ccccc14 3286 5 994056 actual 3 8.99995656838041 enhancer molregno 994056 O=C(Cn1ncc2ccccc12)N3CCc4ccccc34 6577 7 1143720 predicted 4.771 3.3214221810041 inhibitor molregno 1143720 Cc1cc(N\N=C\c2ccc(O)c(O)c2)nc3ccccc13 5127 2 758646 actual 5.851 2.00043451177402 inhibitor molregno 758646 Cc1cc(Nc2ccccc2)n(n1)c3ccc(cc3)C(=O)O 6955 3 1981047 predicted 4.72059703739918 3.51650031203419 inhibitor molregno 1981047 ONC(=O)\C=C\c1ccc2c(c1)ncn2Cc3ccccc3 11239 3 1698389 predicted 3.04907353512272 5.1526498387754 enhancer molregno 1698389 CN(\N=C\C=C\c1ccccc1)C2=NS(=O)(=O)c3ccccc23 6212 6 752599 actual 3 5 enhancer molregno 752599 CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(C)cn3 6559 2 933356 actual 3 4.98262590393058 enhancer molregno 933356 CC1=Nc2ccc(cc2C(=O)N1Cc3ccccc3C)[N+](=O)[O-] 6864 7 335871 predicted 4.39296959616771 3.5651834113944 inhibitor molregno 335871 CC1C(=O)NN=C(c2ccc(N)cc2)c3cc4OCOc4cc13 2588 12 593808 predicted 3.17068302801421 5.22118542342672 enhancer molregno 593808 [O-][N+](=O)c1ccc(N\N=C\2/CCCc3ccccc3C2=O)cc1 4185 4 593794 predicted 3.17258479848146 5.22118542342672 enhancer molregno 593794 [O-][N+](=O)c1cccc(N\N=C\2/CCCc3ccccc3C2=O)c1 4185 4 799691 actual 5.155 2.00043451177402 inhibitor molregno 799691 Cc1ccc(cc1)S(=O)(=O)NNC(=O)c2ccc3ccccc3n2 6593 5 1011615 actual 3 5.01737409606942 enhancer molregno 1011615 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2 1648 2 760427 actual 7.121 2.00043451177402 inhibitor molregno 760427 O=C(N1CCN=C1SCc2cccnc2)c3ccc4OCOc4c3 5766 6 1985629 predicted 4.29394465624009 2.10798525472859 inhibitor molregno 1985629 CC(C)n1cc(c2cc(ccc12)c3cc(ccn3)C(=O)O)[N+](=O)[O-] 10902 2 985113 actual 3 5.19426522798427 enhancer molregno 985113 Cc1ccccc1OCCN2C=Nc3cc(ccc3C2=O)[N+](=O)[O-] 5680 13 998113 actual 6.287 2.00043451177402 inhibitor molregno 998113 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3[N+](=O)[O-] 285 4 299240 predicted 3 5.07234031553177 enhancer molregno 299240 NCCCN1C(=O)NC2(CSC3=C2C(=O)c4ccccc4C3=O)C1=O 2333 3 1557953 predicted 4.7917295356215 3.07273436816309 inhibitor molregno 1557953 Cc1nc(N=Nc2ccc(cc2)C(=O)O)c(CCC(=O)O)c(C(=O)O)c1O 9193 4 494367 predicted 4.68716026640342 3.87586602512296 inhibitor molregno 494367 OP(=O)(O)C(C(C(C#N)c1nc2ccccc2s1)c3ccccc3[N+](=O)[O-])P(=O)(O)O 3390 2 494371 predicted 4.68716026640342 2.66471045020629 inhibitor molregno 494371 OP(=O)(O)C(C(C(C#N)c1nc2ccccc2s1)c3ccc(cc3)[N+](=O)[O-])P(=O)(O)O 3390 2 756906 actual 5.193 2.00043451177402 inhibitor molregno 756906 CC(=O)Nc1ccc(cc1)n2cc(nc2S)c3ccccc3 6080 11 1845907 predicted 4.72775 3.76646202548924 inhibitor molregno 1845907 O=C(NCCc1cccnc1)c2csc(n2)c3ccccc3 10083 5 1214705 predicted 4.55446381003003 3.55692144429178 inhibitor molregno 1214705 CSc1nc(N)c(s1)C(=O)N(c2ccccc2)c3ccccc3 7876 5 983767 actual 3 5.06963592814139 enhancer molregno 983767 Cc1sc(c(C#N)c1C)n2c(C)cc(\C=C\3/SC(=S)NC3=O)c2C 4861 36 743342 actual 3 5.38886035082012 enhancer molregno 743342 S=C(NCc1cccnc1)Nc2cccc3ccccc23 4111 6 273045 predicted 4.4195 2.37543082784946 inhibitor molregno 273045 CSc1ccc(cc1)c2nc3SCCn3c2c4ccncc4 1458 2 905415 actual 3 5.21260809288144 enhancer molregno 905415 Cc1nnc(Nc2ccc3c(c2)ncn3C)c4ccccc14 5894 8 28139 predicted 4.55701479767979 3.35218325034817 inhibitor molregno 28139 C1CN=C(N\N=C\c2c3ccccc3nc4ccccc24)N1 328 5 1705381 predicted 4.54034807532166 2.39979940837415 inhibitor molregno 1705381 Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cccc(c3)C(=N)N 3967 2 1705152 predicted 4.54346109076989 2.37504117940241 inhibitor molregno 1705152 Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3cccc(c3)C(=N)N 3967 2 937707 predicted 4.33425 2.40527307340261 inhibitor molregno 937707 C(Cc1c[nH]cn1)Nc2ncnc3ccc(cc23)c4cocc4 7407 3 2011590 predicted 3.73670549708373 6.11670035485482 enhancer molregno 2011590 CC1=C([N+]#[C-])C(c2ccc3[nH]nc(C)c3c2)c4c(C)noc4N1 11203 2 3723 predicted 3.74139993649403 5.90203364256055 enhancer molregno 3723 NNc1[nH]ncc2c3cc(OCc4ccccc4)ccc3nc12 1975 2 2003446 predicted 3 5.00422258556723 enhancer molregno 2003446 NC(=O)c1cccc(CNc2ncnc3c(cccc23)C(=O)N)c1 10966 4 2008427 predicted 3 5.03974438964703 enhancer molregno 2008427 NC(=O)c1ccc(CNc2ncnc3c(cccc23)C(=O)N)cc1 10966 3 413816 predicted 3 5.23719223508925 enhancer molregno 413816 NC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1 3121 2 386467 predicted 3.02501247951816 5.21442612903541 enhancer molregno 386467 NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2 2905 19 190671 predicted 4.53975 2.46735276909974 inhibitor molregno 190671 CN(C)NC(=O)Nc1cccc2c3[nH]nc(c4cccs4)c3C(=O)c12 1287 5 726870 predicted 4.83725 2.75609428199916 inhibitor molregno 726870 CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3c[nH]c4ccccc34)\C(=N)N12 6043 15 302985 predicted 3.27773276153216 5.39092108864261 enhancer molregno 302985 COc1cc2NC(=O)N(CCc3c[nH]cn3)C(=O)c2cc1c4ocnc4 2366 2 1445550 predicted 4.62812105308994 2.95940061661656 inhibitor molregno 1445550 CN(C)c1ncnc2sc3C(=O)N(C=Nc3c12)c4ccc(C)cc4 8079 3 1704286 predicted 4.48695857338708 2.60532402283563 inhibitor molregno 1704286 Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(cc3)C(=N)N 4359 4 1688531 actual 5.232 2.00043451177402 inhibitor molregno 1688531 C\C(=C/c1ccccc1)\C=N\n2c(S)nnc2c3ccccn3 5560 14 1681869 predicted 5.03351814269311 3.26504512793426 inhibitor molregno 1681869 CCn1c2ccccc2c3cc(\C=N\n4cnnc4S)ccc13 5472 30 382027 predicted 4.06196651651385 5.26799199811284 enhancer molregno 382027 Cc1c(Sc2ccc3ccccc3c2)[nH]c4nc(N)nc(N)c14 1996 3 201438 predicted 4.06196651651385 5.26799199811284 enhancer molregno 201438 Cc1c(Sc2cccc3ccccc23)[nH]c4nc(N)nc(N)c14 1996 4 1140904 predicted 4.435435884818 5.1083949771664 both molregno 1140904 Nc1nc(Nc2ccccc2)cc(n1)c3ccc4c(N)n[nH]c4c3 4182 6 1336301 predicted 3.32161671433716 5.30279803477196 enhancer molregno 1336301 CNc1nnc(CN2N=C(Cc3ccc(cc3)[N+](=O)[O-])c4onc(C)c4C2=O)s1 8486 3 1790676 predicted 3.00679700628226 6.18104932095904 enhancer molregno 1790676 OCCn1cc(cn1)c2cnc3nnn(Cc4ccn5nccc5c4)c3n2 9940 5 1311110 predicted 4.31946610169492 2.12592579847757 inhibitor molregno 1311110 O=C1[C@@H](C2N1CCc3ccccc23)c4ccccc4 8273 2 173999 predicted 4.29293941185613 2.85457190549365 inhibitor molregno 173999 CC(C(=O)O)c1ccc(cc1)c2ccc3[nH]ccc3c2 1677 3 1431402 predicted 3.10951551288335 6.60611168833167 enhancer molregno 1431402 CN1C(=O)c2ccccc2C(=C)c3cc(CO)ccc13 8810 3 1225295 predicted 3.09226322529708 5.74903743244146 enhancer molregno 1225295 COc1cc2c(Cc3ccccc3)cncc2cc1O 7755 2 1747531 predicted 3.0425082562296 4.9951374879646 enhancer molregno 1747531 [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C1Cc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2CN1C(=O)c3cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3 6571 2 1264930 predicted 4.354125 2.48211930708441 inhibitor molregno 1264930 Cn1c(CC(=O)O)c(Sc2ccccc2)c3ccccc13 7955 2 136027 predicted 5.94078787452803 3.25580894347999 inhibitor molregno 136027 COc1cccc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 136893 predicted 5.94078787452803 2.96923771235278 inhibitor molregno 136893 COc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1 1119 2 136866 predicted 5.94078787452803 3.25580894347999 inhibitor molregno 136866 COc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4 1119 2 136068 predicted 5.94078787452803 3.25580894347999 inhibitor molregno 136068 COc1ccc(cc1)C23SCCN2C(=O)c4ccccc34 1119 2 706833 predicted 4.29264322767282 2.76564999228697 inhibitor molregno 706833 OC(=O)C(F)(F)F.Oc1ccc2C[C@H]3NCCc4cc5OCOc5c(c2c1)c34 3281 8 1009097 actual 6.675 2.00043451177402 inhibitor molregno 1009097 Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1 1132 5 229683 predicted 4.33425 3.21331197095447 inhibitor molregno 229683 CC(=O)NCC1=C(Oc2ccccc2O1)c3ccccc3 2243 2 762681 predicted 4.36723534116035 2.55735892628614 inhibitor molregno 762681 OC(=O)c1c2CCCc2sc1NC(=O)\C=C\c3ccccc3 5996 15 356232 predicted 4.31024631168663 2.12161373976604 inhibitor molregno 356232 OC(=O)CCc1ccc(c2cccs2)n1c3cccc(O)c3 2720 2 272648 predicted 4.30621684650197 2.94719717471486 inhibitor molregno 272648 Oc1cc2CC3NC(Cc4cc5OCOc5cc34)c2cc1O 806 2 931046 actual 4.736 2.00043451177402 inhibitor molregno 931046 COc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c3ccccc23 3040 35 2008246 predicted 4.3327146774569 3.23907740285756 inhibitor molregno 2008246 OOc1ccc(OC(=O)CC2CC(=NO2)c3ccc(O)cc3)cc1 10962 2 960683 actual 3 4.98262590393058 enhancer molregno 960683 CCOC(=O)c1ccccc1OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-] 6155 8 135815 predicted 5.6685 3.4906607801507 inhibitor molregno 135815 Cc1cccc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 136401 predicted 5.001375 3.42791513679893 inhibitor molregno 136401 Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34 1119 3 135444 predicted 5.6685 3.89580081812248 inhibitor molregno 135444 Cc1ccccc1C23SCCN2C(=O)c4ccccc34 1119 2 135957 predicted 5.6685 3.56815698972993 inhibitor molregno 135957 Cc1cccc2c1C(=O)N3CCSC23c4ccccc4 1119 2 135897 predicted 5.6685 3.89580081812248 inhibitor molregno 135897 Cc1ccc(cc1)C23SCCN2C(=O)c4ccccc34 1119 2 136073 predicted 5.6685 3.89580081812248 inhibitor molregno 136073 Cc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1 1119 2 135956 predicted 5.6685 3.89580081812248 inhibitor molregno 135956 Cc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4 1119 2 1986214 predicted 3.10565887980872 5.25087749204261 enhancer molregno 1986214 C[C@]1(COCC(=N1)N)c2cc(Br)cc(NC(=O)c3ccc(Br)cn3)c2 11054 2 179245 predicted 3 5.43962811776111 enhancer molregno 179245 CN1CC2=C(C(C3=C(CCCS3(=O)=O)N2)c4ccc(F)c(Br)c4)C1=O 1451 5 466486 predicted 3.00285984316004 5.25411273352291 enhancer molregno 466486 CC(N)Cc1c2ccccc2c(Br)c3ccccc13 3346 2 590355 predicted 4.69358201953293 2.44200973001451 inhibitor molregno 590355 COc1ccc(c(C)c1)c2sc(cc2C)S(=O)(=O)NC(=O)Nc3ncc(Br)s3 4179 2 1170657 predicted 4.33425 2.79023518181304 inhibitor molregno 1170657 Clc1ccc(cc1Cl)[C@]23CCNC[C@@]2(Cn4ccc(n4)C#N)C3 7588 4 1170656 predicted 4.33425 2.79023518181304 inhibitor molregno 1170656 Clc1ccc(cc1Cl)[C@]23CCNC[C@@]2(Cn4nccc4C#N)C3 7588 4 869845 predicted 3.61540656210669 5.0870563647147 enhancer molregno 869845 Cc1nn(Cc2ccccc2Cl)c(Cl)c1\C=C\C(=O)OCC(=O)NC(=O)N 6226 3 478880 predicted 4.45221245607028 2.37291326394387 inhibitor molregno 478880 OC(=O)CCCN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N 3777 3 1527728 predicted 3.02291773684425 5.46308751458106 enhancer molregno 1527728 Clc1ccc(Cl)c(O[C@H]([C@H]2CCNC2)c3ccccc3)c1Cl 9102 6 1527729 predicted 3.02291773684425 5.46308751458106 enhancer molregno 1527729 Clc1ccc(Cl)c(O[C@@H]([C@@H]2CCNC2)c3ccccc3)c1Cl 9102 5 1527726 predicted 3.06880297020319 6.62748144613126 enhancer molregno 1527726 Clc1cc(Cl)c(Cl)c(O[C@H]([C@H]2CCNC2)c3ccccc3)c1 9102 4 1527727 predicted 3.03670155206443 6.65173005290603 enhancer molregno 1527727 Clc1cc(Cl)c(Cl)c(O[C@@H]([C@@H]2CCNC2)c3ccccc3)c1 9102 5 608220 predicted 3 5.14155201654596 enhancer molregno 608220 CC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n2c(Cl)c(C(=O)C)c3cc(Cl)c(Cl)cc23 2441 5 352830 predicted 4.29650066962833 3.87831784818072 inhibitor molregno 352830 Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCOCC4 2704 2 918737 predicted 4.66595185820742 3.55171892296405 inhibitor molregno 918737 Clc1cccc(c1)N2C(N3CCCC3C2=O)c4cccnc4 6480 4 1210063 actual 3 5.32735893438633 enhancer molregno 1210063 COc1ccc(Cl)cc1N(C(=O)C)c2nc(C)cc(C)c2C#N 7779 2 1616311 predicted 3.25571968632009 6.00744492990388 enhancer molregno 1616311 CSC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)c3cc(C)c(Cl)cc3C 9474 2 887600 predicted 3.00646409548258 5.23468279442559 enhancer molregno 887600 CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(cc2Cl)[N+](=O)[O-])cc1 6205 8 935037 actual 3 8.99995656838041 enhancer molregno 935037 CCCC(=O)Nc1cccc(NC(=O)c2ccc(cc2Cl)[N+](=O)[O-])c1 5644 6 740806 actual 3 8.99995656838041 enhancer molregno 740806 COc1cc(Cl)c(NS(=O)(=O)c2cc3NC(=O)C(=O)Nc3cc2C)c(OC)c1 4825 8 765774 actual 3 5.86530142610254 enhancer molregno 765774 [O-][N+](=O)c1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3)c(Cl)c1 6396 10 786841 actual 3 5.34748739690298 enhancer molregno 786841 [O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(Cl)cc3 6165 9 119355 predicted 3 5.3035322576688 enhancer molregno 119355 CC(C)c1noc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34 954 17 573801 predicted 4.33425 3.76409211970211 inhibitor molregno 573801 CC1(C)C\C(=N/O)\c2ccc(cc12)c3cccc(Cl)c3 4015 2 335770 predicted 4.33425 2.59795919919705 inhibitor molregno 335770 CCC(\C=C\c1ccc(F)cc1)c2ccc(F)cc2 2592 2 2000943 predicted 4.62875 3.26571843902135 inhibitor molregno 2000943 Nc1ncnn2c(cc(c3cc(F)c(CO)c(F)c3)c12)C(O)C4CC4 11127 2 2035666 predicted 4.39504473238387 3.41175465806657 inhibitor molregno 2035666 CC(CF)Oc1cc(F)ccc1Nc2ncnc3sc(C(=O)N)c(C)c23 11013 2 649429 predicted 4.33425 3.87051695782824 inhibitor molregno 649429 CC(C)(C)c1ccc2c(c1)[nH]c3cc(ccc23)C(F)(F)F 4445 3 2086830 predicted 4.33425 3.09909559671776 inhibitor molregno 2086830 CC(C)(C)c1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F 11577 2 1986188 predicted 4.6889 3.74828069280935 inhibitor molregno 1986188 CC1(COCC(=N1)N)c2cccc(NC(=O)c3coc(c3)C(F)(F)F)c2 11055 2 24455 predicted 4.49525 2.93444196041876 inhibitor molregno 24455 Cc1ccc(C)c(C[S+]([O-])c2nc3cc(ccc3[nH]2)C(F)(F)F)c1N 1304 3 291316 predicted 4.357 3.04434608824046 inhibitor molregno 291316 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(cc3)C(F)(F)F 937 3 1972934 predicted 3.20597718523608 5.1103819239743 enhancer molregno 1972934 Cc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)SCC3(F)F 10917 2 572496 predicted 3 5.82385550764126 enhancer molregno 572496 Fc1ccc(Oc2cc(F)c(F)cc2C3CCNCC3)cc1 4027 5 1779730 predicted 3.74343540705996 5.14433646367182 enhancer molregno 1779730 Fc1cccc(OC(CC2CNC2)c3ccc(F)c(F)c3)c1 9873 4 1779731 predicted 3.74343540705996 5.14433646367182 enhancer molregno 1779731 Fc1ccc(OC(CC2CNC2)c3ccc(F)c(F)c3)cc1 9873 3 1779594 predicted 3.74343540705996 5.14433646367182 enhancer molregno 1779594 Fc1ccc(cc1F)C(CC2CNC2)Oc3ccccc3F 9873 4 2095974 predicted 4.29882402543044 3.09657260210239 inhibitor molregno 2095974 C[C@]1(C[C@@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3 11686 2 2095975 predicted 4.29882402543044 3.09657260210239 inhibitor molregno 2095975 C[C@@]1(C[C@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3 11686 2 2095870 predicted 4.29882402543044 3.09657260210239 inhibitor molregno 2095870 C[C@]1(C[C@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3 11686 2 2095869 predicted 4.29882402543044 2.98339268654307 inhibitor molregno 2095869 C[C@@]1(C[C@@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3 11686 3 715836 predicted 4.44691484424405 2.62857442142937 inhibitor molregno 715836 CN(O)C(=O)c1cc2c(CO)cn(Cc3ccc(F)cc3)c2cn1 4616 3 1312587 predicted 4.41084615122142 3.59186077340783 inhibitor molregno 1312587 Cl.C[C@H](N)C(=O)Nc1ccc(cc1C)c2nc3ccc(F)cc3s2 8159 6 1285773 predicted 4.41084615122142 3.59186077340783 inhibitor molregno 1285773 Cl.CC(N)C(=O)Nc1ccc(cc1C)c2nc3cc(F)ccc3s2 8159 12 739141 predicted 4.68504386517456 2.90048913328031 inhibitor molregno 739141 CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(F)cc4 4884 13 739152 predicted 4.45557375162601 3.152630830495 inhibitor molregno 739152 Fc1ccc(CN2C(=O)C=Nc3cnc(nc23)N4CCOCC4)cc1 4740 13 167937 predicted 4.28532504606378 3.0799806662007 inhibitor molregno 167937 Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1 1544 5 594512 predicted 4.57342464347437 2.71207319245032 inhibitor molregno 594512 Cn1ccnc1Sc2cc(NC(=O)c3cccc(N)c3)c(N)cc2F 3030 2 1992394 predicted 4.46512624842678 3.10115844584735 inhibitor molregno 1992394 C[C@H](Nc1ccc2ncn(c3cc(C)[nH]n3)c2n1)c4ccc(F)cn4 11265 3 744450 actual 5.828 2.00043451177402 inhibitor molregno 744450 [I-].Cc1ccc2[nH]cc(\C=C\c3cc[n+](C)cc3)c2c1 1761 26 1411124 predicted 4.34346798166763 3.21306711991626 inhibitor molregno 1411124 Cc1ccccc1c2c[nH]c(n2)C(O)c3ccccc3 7864 2 2093098 predicted 5.26425 3.26246873754056 inhibitor molregno 2093098 COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1 5752 4 2082084 predicted 4.7625 2.2225180300937 inhibitor molregno 2082084 COc1cc(ccc1O)c2[nH]cnc2c3cccc(C)c3 42 3 2082087 predicted 4.7625 2.59499678226355 inhibitor molregno 2082087 COc1ccc(cc1O)c2[nH]cnc2c3ccccc3C 42 3 1100283 predicted 5.437 2.00043451177402 inhibitor molregno 1100283 CC1=Nc2ccccc2C(=O)N1CCc3ccc(O)cc3 2362 2 1088917 actual 5.487 2.00043451177402 inhibitor molregno 1088917 CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 7311 3 277340 predicted 4.36438806204662 2.54287834973253 inhibitor molregno 277340 NC(=O)CC12NC(O)(Cc3ccccc13)c4ccccc24 1404 8 982306 actual 3 4.98262590393058 enhancer molregno 982306 Nc1nc2CCCCCc2c3c4ccccc4OC(=O)c13 5262 7 1178936 predicted 4.35475 3.38816510605463 inhibitor molregno 1178936 Oc1ccc(CC2(O)N3CCN=C3c4ccccc24)cc1 1471 2 936360 predicted 4.69228703777567 2.65089657222536 inhibitor molregno 936360 Oc1ccccc1C(=O)NCCc2c[nH]c3ccccc23 504 4 902263 actual 3 5.15806815492241 enhancer molregno 902263 Cc1ccccc1OCC(=O)Nc2ccc3nc(C)sc3c2 4830 7 1088980 actual 7.599 2.00043451177402 inhibitor molregno 1088980 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 3739 3 2014657 predicted 4.972 2.51788046750192 inhibitor molregno 2014657 CSc1ccc(OCc2c(C)onc2c3ccccc3)nc1 10974 2 1823612 predicted 3.22381616237 5.3084249948509 enhancer molregno 1823612 Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3O)c2c1 504 3 792285 actual 3 5.03476210625921 enhancer molregno 792285 O=C(CC1Oc2ccccc2NC1=O)NCc3ccccc3 6091 3 995828 actual 6.78 2.00043451177402 inhibitor molregno 995828 O=C1CCC(=O)N1CNc2ccc(Oc3ccccc3)cc2 6072 5 2082886 predicted 4.52216666666667 2.92851349210136 inhibitor molregno 2082886 [O-][N+](=O)c1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)c4ccccc4 11536 2 2049036 predicted 5.42496245607028 3.41745727490778 inhibitor molregno 2049036 COc1ccc2C3N=C(NC(=O)c4occc4)SC3CCc2c1 11324 2 1351590 predicted 4.4887731710867 2.75010873651718 inhibitor molregno 1351590 COc1ccc(CSc2nc3ccccc3n2CC(=O)O)cc1 8566 2 1702316 predicted 4.42928870907992 3.4053966707037 inhibitor molregno 1702316 CCN1\C(=N\c2ccc(cc2)S(=O)(=O)O)\SC=C1c3ccccc3 5290 7 885177 actual 3 8.99995656838041 enhancer molregno 885177 COc1ccc(cc1)C(=O)C2=NN(CC2c3occc3)C(=O)C 5942 7 766905 actual 3 6.12338490853968 enhancer molregno 766905 COc1ccc2c(CC(=O)Nc3ccc(OC)nc3)coc2c1 6938 5 886490 actual 4.966 2.00043451177402 inhibitor molregno 886490 Cc1ccc(cc1C)S(=O)(=O)Nc2c([nH]c3ccccc23)C(=O)O 5246 9 956508 actual 4.897 2.00043451177402 inhibitor molregno 956508 Cc1ccc(c(C)c1)S(=O)(=O)Nc2c([nH]c3ccccc23)C(=O)O 5246 11 852379 predicted 5.887 2.00043451177402 inhibitor molregno 852379 Cc1cc(O)nc2c(C)cc(cc12)S(=O)(=O)Nc3ccc(O)cc3 6699 2 770589 actual 6.444 2.00043451177402 inhibitor molregno 770589 CC(N1C(=S)S\C(=C\c2ccccc2)\C1=O)C(=O)NC3CS(=O)(=O)C=C3 4699 11 787277 actual 3 5.23113882538659 enhancer molregno 787277 COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1 3063 4 737153 predicted 5.601 2.00043451177402 inhibitor molregno 737153 COc1ccc(cc1)S(=O)(=O)Nc2c([nH]c3ccc(OC)cc23)C(=O)O 5246 13 803197 actual 3 5.14017870316504 enhancer molregno 803197 COc1ccc2nc(SCc3ccccc3)nc(C)c2c1 5301 26 797764 actual 3 6.50965047954658 enhancer molregno 797764 O=C1C(CSCc2ccccc2)NC(=S)N1c3ccccc3 5900 7 1698424 actual 5.216 2.00043451177402 inhibitor molregno 1698424 Cc1ccc2nc(C)cc(N\N=C\c3cccnc3)c2c1 5127 1 1679342 predicted 4.50020806205453 3.26298754275185 inhibitor molregno 1679342 C(\C(=N/Nc1ccccc1)\c2ccccc2)c3ncc[nH]3 5507 17 539257 predicted 3.09038138569423 4.99420298448769 enhancer molregno 539257 COc1ccc2C(=NN=Cc3cccnc3)C=C(C)Nc2c1 3901 2 533022 predicted 3.09038138569423 4.99420298448769 enhancer molregno 533022 COc1ccc2NC(=CC(=NN=Cc3ccncc3)c2c1)C 3901 2 534491 predicted 3.09038138569423 4.99420298448769 enhancer molregno 534491 COc1ccc2C(=NN=Cc3ccncc3)C=C(C)Nc2c1 3901 2 491309 predicted 4.7307566630073 2.73261542545198 inhibitor molregno 491309 CNc1cccc(c1)c2ccnc(Nc3ccc(O)cc3)n2 3643 2 747743 actual 3 5.26884531229258 enhancer molregno 747743 COc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1 5520 20 1332435 predicted 4.50597718523608 4.01656439658642 inhibitor molregno 1332435 NC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(N1)c4cccnc4 7460 2 855445 predicted 3.02962148656594 5.16818250734769 enhancer molregno 855445 CC(=O)Nc1cccc(c1)c2nc3cc(NC(=O)C)ccc3[nH]2 2749 13 1310606 predicted 6.00239573785075 2.68025372420477 inhibitor molregno 1310606 C\C(=N/Nc1nc2ccccc2[nH]1)\c3ccc4OCCOc4c3 3917 16 1228950 predicted 3.08865871390489 5.0790687875068 enhancer molregno 1228950 O=C(CNC(=O)c1ccccc1)NCc2nc3ccccc3[nH]2 8669 2 1270265 predicted 4.35174004353713 2.75797983564167 inhibitor molregno 1270265 NC(=S)NNC(=O)COc1ccc(cc1)c2cc3ccccc3[nH]2 7975 2 1079728 actual 3 5.36797678529459 enhancer molregno 1079728 COc1ccc(NC(=O)C2=NN(C(=O)CC2)c3ccccc3)cn1 7341 5 1115965 actual 3 5.19426522798427 enhancer molregno 1115965 CCOc1ccccc1NC(=O)CSc2oc(nn2)c3ccncc3 6710 3 986728 actual 3 4.98262590393058 enhancer molregno 986728 CCOc1ccccc1NC(=O)CSc2oc(nn2)c3cccnc3 6710 3 1014831 predicted 3.00306269180551 5.05576127158119 enhancer molregno 1014831 CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1 6956 4 888548 actual 3 5.75332766665861 enhancer molregno 888548 COc1ccccc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2 5803 2 937715 actual 3 8.99995656838041 enhancer molregno 937715 COc1ccc2nc(sc2c1)N3CCN(CC3)C(=O)c4oc(cc4)[N+](=O)[O-] 3936 15 313437 predicted 3.01741042534423 5.65077949985324 enhancer molregno 313437 OC[C@H]1O[C@H]([C@@H](OC2Sc3ccccc3S2)C1O)n4cnc5c(O)ncnc45 67 2 161145 predicted 3.00228787452803 5.18299350966835 enhancer molregno 161145 CCOC(=O)CCN1C(=O)C(=O)Nc2cc(c(cc12)n3cccc3)[N+](=O)[O-] 752 11 524667 predicted 3.09073512323342 5.1821391587761 enhancer molregno 524667 CS(=O)(=O)c1cccc2sc(nc12)N3CCN(CC3)C(=O)c4oc(cc4)[N+](=O)[O-] 3936 5 1022465 actual 6.772 2.00043451177402 inhibitor molregno 1022465 CC(=O)Nc1cccc(c1)c2csc(Nc3ccc(C)cn3)n2 3667 30 1689112 actual 3 5 enhancer molregno 1689112 Cc1ccccc1\C=N\n2c(S)nnc2COc3ccccc3 6412 7 851754 predicted 4.45775 2.84289785568764 inhibitor molregno 851754 CCCCOc1ccc(cc1)c2c(C#N)c(N)nc(S)c2C#N 6304 9 1703856 actual 3 5 enhancer molregno 1703856 COc1ccc(\C=N\n2cnnc2SCc3ccccc3)cc1 6105 10 2083286 predicted 4.33696017414851 4.95016246273626 inhibitor molregno 2083286 O=C(N1CCN(CC1)c2ccncc2)c3nc4ccccc4s3 159 3 2034776 predicted 4.6076230656441 3.60653352081863 inhibitor molregno 2034776 CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(nc3)C#N 10904 2 1036742 actual 5.005 2.00043451177402 inhibitor molregno 1036742 CN1C(=O)N(C)c2cn(c(c3ccc(C)cc3)c2C1=O)n4cnnc4 5188 17 1221117 actual 3 4.98262590393058 enhancer molregno 1221117 CCn1c(SCC(=O)Nc2ccc3OCOc3c2)nnc1c4cnccn4 7376 3 547029 predicted 4.3244503179756 3.43557064206015 inhibitor molregno 547029 Cl.NC(=N)c1ccc2[nH]c(Cc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1 144 3 2007575 predicted 4.61275 4.05427587166181 inhibitor molregno 2007575 C\C(=N/NS(=O)(=O)C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 10915 2 513028 predicted 4.8453106786431 2.9093931717897 inhibitor molregno 513028 [Cl-].C[n+]1cc2c3OCOc3ccc2c4cc(CCO)ccc14 3640 2 481901 predicted 4.74494490028372 3.18202487142677 inhibitor molregno 481901 OC[C@H]1O[C@@H](Oc2c(O)c3occc3c4OC(=O)C=Cc24)[C@H](O)[C@@H](O)[C@@H]1O 2631 2 892207 actual 5.864 2.00043451177402 inhibitor molregno 892207 OC(=O)c1cccc(COc2ccc3CCCc3c2)c1 5129 23 174678 predicted 4.58061340669853 2.88832186837071 inhibitor molregno 174678 Oc1cccc2C(SCCCS)c3cccc(O)c3C(=O)c12 831 4 2077516 predicted 5.091 3.35947959772998 inhibitor molregno 2077516 COC(=O)C(COC(=O)c1ccccc1)c2ccccc2 11494 4 189278 predicted 4.37468646620866 3.41854292635551 inhibitor molregno 189278 Cc1cc(Cc2cc(C)c(O)c(c2)C(=O)O)cc(C(=O)O)c1O 122 4 177443 predicted 3.13982269433524 5.44379964445208 enhancer molregno 177443 Fc1ccc(cc1Br)C2C3=C(CCCS3(=O)=O)NC4=C2S(=O)(=O)CCC4 1035 5 795735 actual 3 8.99995656838041 enhancer molregno 795735 Cl.Brc1ccccc1OCCCCn2cnc3ccccc23 5676 16 320185 predicted 3.01753411474802 5.30906682972688 enhancer molregno 320185 CC\C=C\COC1(SC=C(C)N2C(=O)ON=C12)c3ccc(Br)cc3 2489 3 1512065 predicted 3.11412268816288 5.04361563176051 enhancer molregno 1512065 COc1cc(Br)ccc1O[C@H](C)[C@H](O)c2ccc3OCOc3c2 9065 3 498561 predicted 4.516 2.58363690667595 inhibitor molregno 498561 Clc1cc(Cl)cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3ccccn3 3578 2 379586 predicted 3.03370313535079 5.28087468091653 enhancer molregno 379586 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc23 67 3 379587 predicted 3.02364857395765 5.19784953575997 enhancer molregno 379587 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc23 67 8 1570144 predicted 4.59375 3.4596597132208 inhibitor molregno 1570144 Cl.CN1CC(C1)(OCc2ccc(Cl)cc2)c3ccc(Cl)cc3 9261 3 1570142 predicted 4.59375 3.4596597132208 inhibitor molregno 1570142 Cl.CN1CC(C1)(OCc2ccc(Cl)c(Cl)c2)c3ccccc3 9261 3 1570146 predicted 4.59375 3.4596597132208 inhibitor molregno 1570146 Cl.CN1CC(C1)(OCc2ccccc2)c3ccc(Cl)c(Cl)c3 9261 3 849271 actual 3 5.14017870316504 enhancer molregno 849271 Clc1ccc(OCC(=O)NCCSCc2cccc(Cl)c2)cc1 6627 12 2005942 predicted 3.03750612633917 5.99796831432623 enhancer molregno 2005942 CN1C(=N)N[C@@](C)(CS1(=O)=O)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F 10928 3 1335786 predicted 4.4665 3.39018088210851 inhibitor molregno 1335786 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccc(F)cc4s3 8483 2 814425 predicted 5.603 2.00043451177402 inhibitor molregno 814425 Oc1ccc(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3)cc1 5204 8 902380 predicted 4.42689958481359 3.34645960058439 inhibitor molregno 902380 CC(N1C(=S)S\C(=C/c2ccc(Cl)cc2)\C1=O)C(=O)NC3CCS(=O)(=O)C3 4699 13 2095471 predicted 4.7214088099454 2.79798506902809 inhibitor molregno 2095471 Cc1cc(C)c(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1 11679 3 841060 actual 5.315 2.00043451177402 inhibitor molregno 841060 Clc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4 4906 12 165918 predicted 4.60147301173501 3.57636086808539 inhibitor molregno 165918 CN(C)C(=O)Cn1c(nc2ccc(C)nc12)c3ccc(Cl)cc3 1318 17 1366796 predicted 4.40203668076892 3.75351357045442 inhibitor molregno 1366796 Cc1c(Cl)cccc1CN2C(=NC(=O)c3sc(nc23)N4CCOCC4)S 8634 5 1968658 predicted 4.29126508340667 3.47764433819729 inhibitor molregno 1968658 CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccc(cc3)[N+](=O)[O-] 10869 3 415285 predicted 4.30439087409443 2.87441511542657 inhibitor molregno 415285 CC[C@@H]1COc2c(ccc3NC(=O)C=C(c23)C(F)(F)F)N1CC=C 3126 2 1604566 predicted 4.3145 3.58374896222044 inhibitor molregno 1604566 Cc1ccc(cc1)C2=NN(c3nc(C)cc(C)n3)[C@@](O)(C2)C(F)(F)F 9397 2 1074743 predicted 4.39399148566545 2.94819540713802 inhibitor molregno 1074743 Cl.CC1=CC2CC(C1)c3c(C2)nc4cccc(F)c4c3N 1569 2 1960447 predicted 3.09948500216801 5.13965731376121 enhancer molregno 1960447 [K+].C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc4C(=O)C(=CN1c24)C(=O)[O-] 2040 8 863649 predicted 4.419 2.77268576254608 inhibitor molregno 863649 Fc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4 4906 5 1179073 predicted 4.39685595526665 3.13496421368095 inhibitor molregno 1179073 NC(=O)c1cnc(NC2CCCC2)c3c4cc(F)ccc4[nH]c13 7669 2 15944 predicted 3.40255922475867 5.12676127073981 enhancer molregno 15944 N[C@H](Cc1cc(I)c(OCCc2ccccc2)c(I)c1)C(=O)O 1602 8 586995 predicted 3.23540068979629 5.37453914987168 enhancer molregno 586995 CN1\C(=C\c2cccc[n+]2C)\C=Cc3ccccc13 4099 3 586995 predicted 3.23540068979629 5.37453914987168 enhancer molregno 586995 CN1\C(=C\c2cccc[n+]2C)\C=Cc3ccccc13 4099 3 911255 predicted 4.78335425520846 2.97088905950379 inhibitor molregno 911255 Cl.C(N(Cc1ncc[nH]1)c2ccccc2)c3ccccc3 4852 6 591134 predicted 4.32175 2.45326815052694 inhibitor molregno 591134 CC(C)C1Nc2ccccc2c3ccnc4[nH]cc1c34 4193 2 258123 predicted 3 5.2995506304797 enhancer molregno 258123 C(N1CCc2ccccc2C1)c3cc4ccc[nH]c4n3 2080 4 94253 predicted 3 5.15581055839716 enhancer molregno 94253 CN1CCCC1c2cnc3cc4ccncc4cc3c2 1071 12 991507 actual 3 5.0871501757189 enhancer molregno 991507 CCC(C(=O)Nc1ccc2[nH]ncc2c1)c3ccccc3 6837 4 1235497 predicted 4.43770660303206 3.28735504134379 inhibitor molregno 1235497 COc1ccc(C=CC(=NNC(=O)c2ccncc2)C)cc1 7851 5 906565 actual 5.165 2.00043451177402 inhibitor molregno 906565 CN(NC1CC(=O)N(C1=O)c2ccccc2)c3ccccc3 5900 16 58756 predicted 4.45989993649403 3.13922168998845 inhibitor molregno 58756 CCC(=O)c1cn(c(C)n1)c2cc(C)c3nc(O)ccc3c2 1424 2 1334778 predicted 4.29834262856811 3.35095202483676 inhibitor molregno 1334778 COc1cc2CCn3c(C)nc(c4cncs4)c3c2cc1OC 2240 23 738159 predicted 4.44426710620083 3.60425653430229 inhibitor molregno 738159 COc1ccc(C)c2sc(nc12)N(Cc3cccnc3)C(=O)C 4675 3 1106929 actual 5.541 2.00043451177402 inhibitor molregno 1106929 Cc1ccc(cc1)c2c[nH]c(SCCNC(=O)c3occc3)n2 6308 6 962700 predicted 4.35195080154751 3.0788578236881 inhibitor molregno 962700 COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1 5800 10 745823 actual 8.06 2.00043451177402 inhibitor molregno 745823 COc1ccc(Cn2c(S)nnc2c3ccc(OC)cc3)cc1 5062 9 807654 actual 8.068 2.00043451177402 inhibitor molregno 807654 COc1ccccc1C(=O)N2CCN=C2SCc3cccnc3 5766 4 1096391 predicted 4.54526969944887 3.68894755101135 inhibitor molregno 1096391 CCOc1ccc2nc(sc2c1)N(Cc3cccnc3)C(=O)C 4675 3 741725 predicted 4.73523003636221 3.77718262182493 inhibitor molregno 741725 CCOc1cccc2sc(nc12)N(Cc3cccnc3)C(=O)C 4675 3 136782 predicted 4.3045 2.05063102645544 inhibitor molregno 136782 CCCOc1ccc2[nH]c3cnc(N=C=S)c(COC)c3c2c1 1623 17 620324 predicted 4.33425 2.00043451177402 inhibitor molregno 620324 CC1CCCc2c1nc3sc(C(=O)N)c(N)c3c2c4occc4 4322 2 620325 predicted 4.33425 2.51176525647068 inhibitor molregno 620325 NC(=O)c1sc2nc3CCCCCc3c(c4occc4)c2c1N 4322 2 766993 predicted 6.43674216487509 3.55103687314217 inhibitor molregno 766993 O=C(COc1ccccc1)N2CCN=C2SCc3cccnc3 6270 4 1351578 predicted 4.48510532420874 3.09345733809007 inhibitor molregno 1351578 OC(=O)Cn1c(SCCNc2ccccc2)nc3ccccc13 8567 2 798491 actual 3 5.03476210625921 enhancer molregno 798491 Oc1nc(CN2CCOCC2)nc3scc(c4ccccc4)c13 4964 4 1019365 predicted 4.28570813526353 2.73973664355313 inhibitor molregno 1019365 O=S(=O)(Cc1ccccc1)N2CCn3c(C2)nc4ccccc34 6547 5 1025946 actual 5.406 2.00043451177402 inhibitor molregno 1025946 CC1(C)Nc2ccccc2N(Cc3ccc(cc3)[N+](=O)[O-])C1=O 6686 2 514463 actual 5.326 2.00043451177402 inhibitor molregno 514463 CN(C)c1ccc(\C=N\NC(=O)c2ccc3OCOc3c2)cc1 3626 12 1725905 predicted 4.3288201483576 3.72886998048255 inhibitor molregno 1725905 COc1cc2ncnc(Nc3cccc(CO)c3)c2cc1OC 9582 3 459969 predicted 4.73924113880977 2.66108385514733 inhibitor molregno 459969 COc1ccc(C2=Nc3nc(C)cc(C)c3C(=O)N2)c(OC)c1 184 2 1578757 predicted 3.06996017414851 5.18742971816514 enhancer molregno 1578757 Cc1cc(C)c2C(=O)N(CCOC(=O)Nc3ccccc3)Sc2n1 9307 3 1683270 actual 7.039 2.00043451177402 inhibitor molregno 1683270 CC\C(=N\Nc1nc(cs1)C2=Cc3cccc(OC)c3OC2=O)\C 4489 20 315352 predicted 4.45625 2.98362960029837 inhibitor molregno 315352 COC(Cc1scnc1C(=O)Nc2nccs2)c3ccc(OC)cc3 2453 2 851423 actual 3 5.01737409606942 enhancer molregno 851423 CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n3ccccc13 4700 18 952606 actual 5.608 2.00043451177402 inhibitor molregno 952606 CSc1ccc(NC(=O)Nc2ccc(cc2)C(=O)NCC(=O)O)cc1 5821 16 536936 actual 3 5.03476210625921 enhancer molregno 536936 CCOc1ccc(cc1OCC)c2nonc2NC(=O)c3occc3 3931 4 1013716 actual 3 4.98262590393058 enhancer molregno 1013716 COc1ccc(NC(=O)C2=CC(=NS(=O)(=O)N2C)c3occc3)cc1OC 6860 4 911418 actual 3 5.30756086282294 enhancer molregno 911418 COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1 6434 5 764546 actual 3 5.0871501757189 enhancer molregno 764546 COc1ccc(CCNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])cc1OC 7206 3 931966 actual 3 5 enhancer molregno 931966 CNS(=O)(=O)c1cccc(c1)C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-] 6030 5 1320901 predicted 4.30159718848483 3.15221031567262 inhibitor molregno 1320901 Br.COCCN1\C(=N\c2cccnc2)\SC=C1c3ccccc3 5630 14 982927 actual 3 8.99995656838041 enhancer molregno 982927 Cc1nn(c(C)c1NC(=O)Cc2cccs2)c3ccccc3 6109 5 713428 predicted 4.3405 2.8569923617811 inhibitor molregno 713428 Cc1cccc(N2C(=S)NN=C2c3ccccc3C)c1C 4603 2 1031092 actual 6.049 2.00043451177402 inhibitor molregno 1031092 CN(C)c1ccc(\C=C\c2nnnn2c3ccccc3)cc1 4162 21 384071 predicted 3.82407304345114 5.92194370849894 enhancer molregno 384071 Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c12 2912 3 233194 predicted 3.04628357275928 5.26142311375802 enhancer molregno 233194 CNC(=O)Nc1ccccc1c2nc(C)c([nH]2)c3cccnc3 207 2 455520 predicted 3.27322987174494 5.45646380309019 enhancer molregno 455520 CC(=O)Nc1ccc(C)c(Nc2nc(c[nH]2)c3cccnc3)c1 3666 3 158467 predicted 3.01181284283783 5.95881147193528 enhancer molregno 158467 CN(C)CCNc1ccc2nnn3c4ccccc4C(=O)c1c23 770 6 2034761 predicted 5.3515 3.86837603841314 inhibitor molregno 2034761 COc1ccc(cn1)c2cc3N=CN(C)C(=O)c3c(NC4CC4)n2 10904 2 1179720 predicted 3.11074818478654 5.24755607752322 enhancer molregno 1179720 COc1ccc(Nc2nc(N)n(n2)c3ccc(cc3)C(=O)O)cc1OC 7654 2 879537 actual 6.039 2.00043451177402 inhibitor molregno 879537 O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4 555 11 413943 predicted 4.42326263281559 2.7956582734875 inhibitor molregno 413943 CNc1nc2cc(sc2n3c(C)cnc13)c4cccc(CN)c4 3114 4 2001910 predicted 3.41164604629111 5.4410704991057 enhancer molregno 2001910 Cc1cscc1c2c[nH]c(CCc3nc4cccc(C)n4n3)n2 11224 2 1752581 predicted 3.04357322877336 5.2650392993569 enhancer molregno 1752581 Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@](=O)(OCc5ccc(cc5)[N+](=O)[O-])O[C@H]4[C@H]3O 3527 2 1752582 predicted 3.04357322877336 5.26662125302554 enhancer molregno 1752582 Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@@](=O)(OCc5ccc(cc5)[N+](=O)[O-])O[C@H]4[C@H]3O 3527 2 1631762 predicted 4.71012476377028 2.91214235065516 inhibitor molregno 1631762 Nc1ncnc2c1nc(SCc3ccc(cc3)[N+](=O)[O-])n2[C@@H]4O[C@@H]5COP(=O)(O)O[C@H]5[C@H]4O 541 5 1631760 predicted 4.71012476377028 2.91214235065516 inhibitor molregno 1631760 Nc1ncnc2c1nc(SCc3cccc(c3)[N+](=O)[O-])n2[C@@H]4O[C@@H]5COP(=O)(O)O[C@H]5[C@H]4O 541 5 1609686 predicted 4.4320317712381 3.81578349633549 inhibitor molregno 1609686 NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=S)NCCc3ccccc3 9441 2 1513506 predicted 3.76169282396815 5.01975870118205 enhancer molregno 1513506 CC(C)n1cnc2c(Nc3cnccn3)nc(Cc4cnccn4)nc12 9062 7 1218043 predicted 3.70269154734192 5.37893119246377 enhancer molregno 1218043 Cc1cc(C)c(C(=O)CC(=O)c2cccnc2)c(C)c1 7770 3 715780 predicted 4.49737815077425 3.29160147677697 inhibitor molregno 715780 CCOc1cc(O)c2C(=O)c3ccccc3N(CC)c2c1 1450 2 1702109 actual 3 5.0871501757189 enhancer molregno 1702109 Cc1ccc(cc1)S(=O)(=O)O\N=C\2/CCCc3ccccc23 6492 5 92222 predicted 4.69243828547814 3.69016488444129 inhibitor molregno 92222 COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccncc2 294 2 521194 predicted 4.69243828547814 2.96389998724676 inhibitor molregno 521194 COc1ccc(C(=O)\C=C\c2ccncc2)c(OC)c1OC 540 3 943853 predicted 5.39612835727593 2.80427173707635 inhibitor molregno 943853 COc1ccc(\C=C\C(=O)Nc2sc(C)c(C)c2C(=O)O)cc1 4682 8 968702 actual 5.315 2.00043451177402 inhibitor molregno 968702 C\C(=C/c1ccccc1)\C=C\2/SC(=O)N(CCCC(=O)O)C2=O 4987 21 792176 actual 3 5.17609125905568 enhancer molregno 792176 CCOc1ccc(c2ccccc12)S(=O)(=O)NCc3occc3 6117 14 425822 predicted 3 5.13207697746202 enhancer molregno 425822 COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1 3273 3 2074660 predicted 7.00275 3.30145748727685 inhibitor molregno 2074660 Cc1ccc(cc1)C2SCC(=O)N2c3ccc(C)cc3 3739 2 2079478 predicted 4.30275 2.86983174210755 inhibitor molregno 2079478 CN(C)C(c1cccs1)c2c(O)ccc3ccccc23 11520 3 1612657 predicted 3.0853646631799 5.0033763620654 enhancer molregno 1612657 Fc1ccccc1CN(CC2CCC2)C(=O)c3cc(Br)c[nH]3 9463 2 127144 predicted 3.38252655075103 5.55408784269069 enhancer molregno 127144 COP(=O)(N1CCCC(=N1)c2ccc(Br)cc2)c3ccccc3 728 17 183702 predicted 3.45170838069069 5.27136038195942 enhancer molregno 183702 COC[C@@H]1CCCN1C(=O)c2cc(N)c3nc(nn3c2)c4oc(Br)cc4 346 2 183681 predicted 3.45170838069069 5.27136038195942 enhancer molregno 183681 COC[C@H]1CCCN1C(=O)c2cc(N)c3nc(nn3c2)c4oc(Br)cc4 346 2 379580 predicted 3.19715043061069 5.33022497572693 enhancer molregno 379580 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Br)cc4)ncnc23 67 6 882863 actual 3 5.50060235056919 enhancer molregno 882863 Brc1c(OCC(=O)N2CCCCC2)ccc3ccccc13 5527 15 1058098 predicted 4.07784629009307 5.56828802968353 enhancer molregno 1058098 CN(C)C1CN(c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7111 4 1058102 predicted 4.07784629009307 5.56828802968353 enhancer molregno 1058102 CN(C)[C@@H]1CN(c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7111 4 313912 predicted 3.09057841681079 5.38467496692041 enhancer molregno 313912 CCc1c(C)nc(O)c(N(C)C)c1C(=O)c2cc(Cl)cc(Cl)c2 2384 2 1235749 actual 3 5.05217801166507 enhancer molregno 1235749 CN1CCN(CC1)C(=O)c2oc(CS(=O)(=O)c3c(Cl)cccc3Cl)cc2 606 2 1170646 predicted 4.51848809289553 2.92783852519719 inhibitor molregno 1170646 Cc1csc(C[C@@]23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1 7587 4 1006818 actual 3 8.99995656838041 enhancer molregno 1006818 OC(CNCCc1ccc(Cl)cc1)COc2cc(Cl)ccc2Cl 1898 9 385217 predicted 4.28014049421808 3.31509108179761 inhibitor molregno 385217 NC(=N)NCCC[C@@H](NC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2)C(=O)O 2919 2 62748 predicted 4.37653498242811 3.62306218772144 inhibitor molregno 62748 CCCc1cc2CCN(C(=O)Nc3cccnc3)c2cc1Cl 1754 3 745433 actual 3 5.6886291709978 enhancer molregno 745433 Clc1ccc(cc1C(=O)Nc2ccncc2)S(=O)(=O)N3CCCCC3 6604 6 1051643 predicted 4.34453964504352 3.17641339948279 inhibitor molregno 1051643 CN(C)CCC(=O)NN1c2ccccc2Sc3cc(Cl)ccc13 7088 4 57259 predicted 5.20444500567519 2.807305085649 inhibitor molregno 57259 CCC1N=C(S)N(Nc2cccc(Cl)c2)C1c3ccccc3 1896 6 989459 actual 6.025 2.00043451177402 inhibitor molregno 989459 Clc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1 5326 16 1298227 predicted 5.02102761097322 2.57107199704116 inhibitor molregno 1298227 OC1CCCC(C1)Nc2cc(Cl)nc(n2)c3c[nH]c4ncccc34 8463 28 546664 predicted 3.01453534164069 5.0852663316279 enhancer molregno 546664 Cl.Nc1[nH]cnc2c(cnc12)C3NC(CSc4ccc(Cl)cc4)C(O)C3O 1398 2 700714 predicted 3.11258201953293 5.17820605034249 enhancer molregno 700714 Nc1ncnc2c(c[nH]c12)[C@@H]3N[C@H](CSc4ccc(Cl)cc4)[C@@H](O)[C@H]3O 1398 2 1335785 predicted 4.5495 4.82539959376456 both molregno 1335785 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccccc4s3 8483 3 1335784 predicted 4.5495 4.82152175312695 both molregno 1335784 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccccc4n3 8483 2 1354202 predicted 4.17671358715174 5.20658884257717 both molregno 1354202 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4cnccc4c3 8483 2 1354201 predicted 4.17671358715174 5.20658884257717 enhancer molregno 1354201 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccncc4c3 8483 2 1354200 predicted 4.5495 4.8537657493637 both molregno 1354200 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4cccnc4c3 8483 2 545541 predicted 4.28661185701039 2.12933371784616 inhibitor molregno 545541 Cl.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccccc3 19 2 41840 predicted 4.38715739610867 3.16475618834309 inhibitor molregno 41840 CN(CCCc1ccc(Cl)cc1)c2ccc(cc2)C(=O)O 1003 3 772625 actual 3 8.99995656838041 enhancer molregno 772625 Clc1c(OC(=O)N2CCCCCC2)ccc3ccccc13 5193 24 545711 predicted 4.79125 2.95178100384939 inhibitor molregno 545711 Br.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccc(O)cc3 19 3 584817 predicted 4.28493460059395 3.53122172045939 inhibitor molregno 584817 CCOc1ccc(cc1Cl)C2C(=CNC=C2C(=O)OC)C(=O)OC 4124 2 543226 predicted 4.497 3.36352251429641 inhibitor molregno 543226 Cl.CN(C)CCSC1c2ccccc2Oc3ccc(Cl)cc13 348 3 1462098 predicted 3.05724319474557 5.14932275406843 enhancer molregno 1462098 COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2ccccc2O 8884 6 2074607 predicted 4.66290533922259 3.11188540356787 inhibitor molregno 2074607 CC(C)(C)c1ccc(cc1)C(=O)NNc2c(F)cccc2F 11465 2 914452 predicted 4.70203571428571 3.10699842224284 inhibitor molregno 914452 Fc1ccc(c(F)c1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 7 1006756 actual 5.38 2.00043451177402 inhibitor molregno 1006756 Fc1ccc(cc1F)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 10 547124 predicted 3.49035602492206 5.11757406732068 enhancer molregno 547124 Cl.CCCNCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O 125 7 547181 predicted 3.49035602492206 5.11757406732068 enhancer molregno 547181 Cl.CC(C)NCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O 125 7 320241 predicted 4.39447824790381 2.40646414378275 inhibitor molregno 320241 CC(C)(C)CC\N=C\1/C(=O)C(=C1c2ccc(cc2)C(F)(F)F)O 2484 2 307777 predicted 4.8824634252597 3.58530586008957 inhibitor molregno 307777 Nc1ccc(cc1)c2cc(cnc2F)C3CC4CCC3N4 344 3 307692 predicted 4.72445762158334 3.17412331124591 inhibitor molregno 307692 Nc1cccc(c1)c2cc(cnc2F)C3CC4CCC3N4 344 3 1202858 predicted 4.33490739610867 3.56716661448084 inhibitor molregno 1202858 Cc1ccc(\C(=N\O)\NCC2CC2)c(Oc3ccc(F)cc3)n1 7699 2 383355 predicted 4.36246017414851 3.18631527943136 inhibitor molregno 383355 CCOc1c(CC)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O 2916 2 180310 predicted 4.82645604639432 3.3358190638259 inhibitor molregno 180310 CC1=CC2CC(C1)c3c(C2)nc4ccccc4c3N 1569 3 1548454 predicted 4.82645604639432 3.45161178630957 inhibitor molregno 1548454 CC1=C[C@H]2C[C@@H](C1)c3c(C2)nc4ccccc4c3N 1569 2 765810 actual 6.124 2.00043451177402 inhibitor molregno 765810 CC(C)(C)c1ccc(cc1)c2oc3ccc(N)cc3n2 5940 10 1698442 actual 3 8.99995656838041 enhancer molregno 1698442 COc1ccc2cc(ccc2c1)\C(=N\NC(=O)C3CC3)\C 5374 14 736858 actual 5.812 2.00043451177402 inhibitor molregno 736858 CN1c2ccc(C=O)c3c(C=O)ccc(N(C)C1(C)C)c23 4712 31 457643 predicted 4.43518369300393 2.67655388715143 inhibitor molregno 457643 OC(=O)CC\C=C/c1nn(c2CCCc12)c3ccccc3 3410 2 763314 actual 5.482 2.00043451177402 inhibitor molregno 763314 Cc1nc(SCc2ccc(cc2)C(=O)O)nc3CCCCc13 5385 11 947596 predicted 5.15925 3.10811139753058 inhibitor molregno 947596 COc1cccc(NC(=O)CN2CCSc3ccccc23)c1 5149 10 802957 actual 5.879 2.00043451177402 inhibitor molregno 802957 COc1ccccc1NC(=O)CN2CCSc3ccccc23 5149 7 1011332 actual 5.317 2.00043451177402 inhibitor molregno 1011332 Cc1ccc(C)c(SCc2noc(C(=O)NCC=C)c2C(=O)O)c1 4815 7 688233 predicted 4.32988148526665 2.4694796566956 inhibitor molregno 688233 O[C@@H](CNCCOc1ccccc1)c2ccc(O)c3NC(=O)Sc23 4514 3 945188 actual 3 5.36797678529459 enhancer molregno 945188 COc1ccc(OC)c(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c1 4825 3 1002445 actual 3 5.17609125905568 enhancer molregno 1002445 CC(C)C(NC(=O)\C(=C/c1occc1)\NC(=O)c2occc2)C(=O)O 4769 16 837352 actual 3 6.12338490853968 enhancer molregno 837352 CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3CC(C=C3)C2C(=O)O)cc1 6019 3 231623 predicted 3.07784270725055 5.13430004680076 enhancer molregno 231623 COC(=O)c1csc(c1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO 148 3 88499 predicted 3.07784270725055 5.05701344127085 enhancer molregno 88499 COC(=O)c1csc(c1OC)S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO 148 2 1575186 predicted 3.12144873217261 5.34947047629735 enhancer molregno 1575186 CCOC(=O)Cc1c(C(=O)OCC)[n+]([O-])c2cc(ccc2[n+]1[O-])C(=O)OC 9299 2 1270084 predicted 4.52425 2.32777686382339 inhibitor molregno 1270084 [I-].CN(C)c1ccc(\C=C(/C#N)\c2cccc[n+]2C)cc1 7972 3 406407 predicted 4.40608334536929 2.48515142374211 inhibitor molregno 406407 [Br-].[Br-].CC(=O)c1cc[n+](C\C=C\C[n+]2ccc(\C=N/O)cc2)cc1 3031 2 1011650 actual 5.895 2.00043451177402 inhibitor molregno 1011650 COc1ccnc(N2CCN(CC2)c3ccccc3)c1C#N 3289 13 281927 predicted 3.4742095730001 5.20523065428659 enhancer molregno 281927 Nc1ncnc2c1c(cn2C3CCC(O)C3)c4ccccc4 741 5 1383662 predicted 4.30006714551855 3.23535914014813 inhibitor molregno 1383662 O.Cl.CN(C)CCNC(=O)c1cccc2c(O)c3cnccc3nc12 1946 2 899573 predicted 4.524 2.68500751554543 inhibitor molregno 899573 COc1ccccc1CNc2cc(ncn2)c3c(C)onc3C 5054 8 10198 predicted 3.17480576415687 5.20939929830343 enhancer molregno 10198 CN1CCC23[C@H]4Oc5c(O)ccc(CC1[C@@H]2[C@H](C=C4)N=[N+]=[N-])c35 280 3 2005241 predicted 4.59275 2.42094445844455 inhibitor molregno 2005241 O=C1OC[C@H](Cc2ccccc2)N1c3ccnc(NC4CC4)n3 11112 2 2010061 predicted 4.59275 2.42094445844455 inhibitor molregno 2010061 O=C1OC[C@@H](Cc2ccccc2)N1c3ccnc(NC4CC4)n3 11112 2 1866203 predicted 4.55403355794384 2.9009569245217 inhibitor molregno 1866203 Cc1cc(on1)c2cnc(nc2c3ccc(C)s3)N4CCOCC4 10162 2 931920 predicted 5.15028068641812 2.92430928772418 inhibitor molregno 931920 Oc1ccc(cc1)N2CCN(CC(=O)Nc3sccc3C#N)CC2 5705 16 823027 actual 5.835 2.00043451177402 inhibitor molregno 823027 Oc1ccccc1N2CCN(CC(=O)Nc3sccc3C#N)CC2 5705 9 2042764 predicted 4.76075 3.13922068940035 inhibitor molregno 2042764 Oc1ccc(C(=O)NC2CCCNC2)c3nc([nH]c13)c4cccs4 11305 4 2042763 predicted 4.76075 3.13922068940035 inhibitor molregno 2042763 Oc1ccc(C(=O)N[C@H]2CCCNC2)c3nc([nH]c13)c4cccs4 11305 4 2042785 predicted 4.76075 3.13922068940035 inhibitor molregno 2042785 Oc1ccc(C(=O)N[C@@H]2CCCNC2)c3nc([nH]c13)c4cccs4 11305 3 995644 predicted 3.36707711471031 5.11589477933264 enhancer molregno 995644 COc1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1 893 13 585310 predicted 6.001 2.10082754113686 inhibitor molregno 585310 COc1cc(C=NNc2nc3ccccc3[nH]2)cc(OC)c1OC 3917 2 1682291 actual 6.001 2.00043451177402 inhibitor molregno 1682291 COc1cc(\C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1OC 3917 20 1679364 actual 6.556 2.00043451177402 inhibitor molregno 1679364 COc1ccc(\C=N\Nc2nc3ccccc3[nH]2)c(OC)c1OC 3917 23 974195 predicted 5.826 2.00043451177402 inhibitor molregno 974195 CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2 6362 5 62726 predicted 5.10825 2.91330492798855 inhibitor molregno 62726 CCOC(=O)Nc1cc2OCC(=Nc2c(N)n1)c3cccc(OC)c3 937 2 2019276 predicted 4.33552543135307 2.42671514409904 inhibitor molregno 2019276 CC(C)c1cc(c(O)cc1O)c2nnc(S)n2c3cccc(c3)S(=O)(=O)N 1578 2 1846196 predicted 4.84883292307097 3.49589597832012 inhibitor molregno 1846196 Cc1cc2cncn2c(n1)C3CCCCN3C(=O)c4cccs4 10089 5 259810 predicted 4.37475699610286 3.77747325570678 inhibitor molregno 259810 CNc1ccccc1C[S+]([O-])c2nccn2c3ncccc3C 2146 3 561867 predicted 4.33275580367635 3.38479584348435 inhibitor molregno 561867 CNc1nc2[nH]c(cc2c3c1ncn3C)c4cccc(CN)c4 3425 4 1072615 predicted 4.49155052150906 2.79129236132258 inhibitor molregno 1072615 CCCCNc1c(nc2ncccn12)c3ccc4[nH]ncc4c3 7179 13 1338306 predicted 3.72905971825021 5.14700210773396 enhancer molregno 1338306 CN(C)c1nc2nc3CCN(CC#C)Cc3c(N)c2cc1C#N 8501 2 1987625 predicted 3.80225 6.5658609168004 enhancer molregno 1987625 C[C@@H](NC(=O)Nc1cc2[nH]nc(C3CC3)c2cn1)c4ccccn4 11149 2 1987528 predicted 3 6.08027674485985 enhancer molregno 1987528 Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCC4CC4)ncc23 11148 2 2015101 predicted 3.05290739610867 5.99507750798086 enhancer molregno 2015101 Cc1ncc(C)n2nc(CCc3cn(C)c(n3)c4occc4)nc12 11094 2 774865 predicted 5.722 2.00043451177402 inhibitor molregno 774865 Oc1ccc(cc1)N2CCN(CC2)c3nnnn3c4ccccc4 5152 11 815613 actual 5.106 2.00043451177402 inhibitor molregno 815613 Oc1ccccc1N2CCN(CC2)c3nnnn3c4ccccc4 5152 7 25387 predicted 3.62580509132961 5.40371313000071 enhancer molregno 25387 CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)O 1158 3 1018978 actual 3 5.15806815492241 enhancer molregno 1018978 Cc1cc(C)n(Cc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)n1 4811 13 584585 predicted 3.0269397147795 5.42880512324615 enhancer molregno 584585 CS(=O)(=O)c1cnc2ncnn2c1C3CCCN(C3)C(=O)c4ccccn4 4106 3 769192 predicted 4.34396887202873 2.86270113509576 inhibitor molregno 769192 COCc1cc(C)nc(Sc2nc3N(C)C(=O)N(C)C(=O)c3n2C)c1C#N 4727 9 1444199 predicted 3.19741737500101 5.21553760216623 enhancer molregno 1444199 COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC 8856 3 2001980 predicted 3 5.05674829787693 enhancer molregno 2001980 Cc1ncc(C)n2nc(CCc3nc(cn3C)c4cncnc4)nc12 11225 2 163526 predicted 3.26812856262312 5.01113937043529 enhancer molregno 163526 C[C@]12CC[C@]3(C1)C(=CC(=O)c4ccccc34)C[C@@H]2O 350 3 348269 predicted 4.69840026785133 3.22005521216994 inhibitor molregno 348269 COc1cccc(\C=C\c2cc(OC)cc(OC)c2)c1 180 2 119749 predicted 3.00048212054958 5.05283300584419 enhancer molregno 119749 COc1ccc(cc1)C(=O)c2cc(OC)c(OC)c(OC)c2 294 83 1821311 predicted 4.40561233593315 2.508654836121 inhibitor molregno 1821311 Oc1ccc(CCOC(=O)CCc2ccc(O)c(O)c2)cc1O 7926 3 732729 actual 3 5 enhancer molregno 732729 Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.OC(=O)C(=O)O 5719 12 2035263 predicted 3.36412318749893 5.40280495700596 enhancer molregno 2035263 Brc1ccc(CNc2ccc(cc2)[C@H]3CNCCO3)cc1 10951 3 1426059 predicted 3.12013455853334 5.02092633094262 enhancer molregno 1426059 Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1 8784 5 1781282 predicted 3 5.15575452464873 enhancer molregno 1781282 CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Cl)c3nc(C(=O)O)c(s3)C(=O)N 9872 7 376609 predicted 4.7685 3.05179433895082 inhibitor molregno 376609 CCCCN1C=CC(=O)C(=C1C)Cc2c(Cl)cccc2Cl 2869 2 814017 actual 3 8.99995656838041 enhancer molregno 814017 CN(CC(O)COc1ccccc1)Cc2cccc(Cl)c2Cl.OC(=O)C(=O)O 5817 5 1323137 predicted 4.4602329612694 3.20628649365525 inhibitor molregno 1323137 [O-]S(=O)(=O)C(F)(F)F.Clc1ccc2C=C3C(Cc2c1)C[N+]4=C3CCCCC4 8200 2 2093360 predicted 5.24755 4.89938437537288 both molregno 2093360 CCC(CC)\C=C\1/CCN2C1=NC(=O)c3c(Cl)cccc23 11666 3 965857 actual 3 5.41017446508905 enhancer molregno 965857 ClC1=C(NCCN2CCCCC2)C(=O)c3ccccc3C1=O 5669 31 1585617 predicted 4.39019851174505 2.91378439729852 inhibitor molregno 1585617 COc1cc2nc(\C=C\CO)cc(N3CCOCC3)c2cc1Cl 3387 5 550303 actual 5.994 2.00043451177402 inhibitor drug CHLORPROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 48 50 550303 actual 5.994 2.00043451177402 inhibitor drug CHLORPROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 48 50 550303 actual 5.994 2.00043451177402 inhibitor drug CHLORPROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 48 50 550303 actual 5.994 2.00043451177402 inhibitor drug CHLORPROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 48 50 6216 predicted 4.86872751599596 2.43382021485938 inhibitor chemblDrug CHLORPROMAZINE CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 48 144 592493 predicted 5.6685 2.55404671944504 inhibitor molregno 592493 CC1CCCN(C1)C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2 4187 2 2025956 predicted 4.40553556662677 3.04570663891699 inhibitor molregno 2025956 Cc1cccnc1c2cc(ncc2Cl)N3CCN(CC3)C(=O)CO 11181 2 811192 actual 5.664 2.00043451177402 inhibitor molregno 811192 Oc1ccccc1N2CCN(CC(=O)Nc3cccnc3Cl)CC2 2405 8 942828 actual 3 5.12240640009291 enhancer molregno 942828 Nc1nc2OC(CCl)Cc2c3c(C#N)c(nc(N)c13)N4CCCCC4 5135 9 1982256 predicted 4.61275 2.37291326394387 inhibitor molregno 1982256 CN(C)S(=O)(=O)Nc1cc(Nc2ncccc2c3cc(N)nc(C)n3)cnc1Cl 10896 3 404589 predicted 4.33789839997677 3.91013110833473 inhibitor molregno 404589 CC1=C(Cc2c(F)cccc2F)N=C(NC1=O)N3CCCCC3 3043 2 404493 predicted 4.33014839997677 3.93754340598393 inhibitor molregno 404493 CC1CCCN(C1)C2=NC(=CC(=O)N2)Cc3c(F)cccc3F 3043 2 404473 predicted 4.33014839997677 3.9491047029721 inhibitor molregno 404473 CC1CCCCN1C2=NC(=CC(=O)N2)Cc3c(F)cccc3F 3044 2 404495 predicted 4.33014839997677 4.01390318462619 inhibitor molregno 404495 CC1CCN(CC1)C2=NC(=CC(=O)N2)Cc3c(F)cccc3F 3043 2 404500 predicted 4.33014839997677 3.9491047029721 inhibitor molregno 404500 Fc1cccc(F)c1CC2=CC(=O)NC(=N2)N3CCCCCC3 3043 2 546946 predicted 4.49325 3.31368334189422 inhibitor molregno 546946 Cl.CC(C)(CF)N1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CC(N)C3 182 13 551899 predicted 4.6475 3.63971525814565 inhibitor molregno 551899 Cl.CC(CF)(CF)N1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3 1154 12 363779 predicted 4.66533873888969 3.04804579174455 inhibitor molregno 363779 C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(OC(F)(F)F)cc3 2783 3 627674 predicted 3.21788261278069 5.02755224357696 enhancer molregno 627674 CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c2ccc(C#N)c(c2)C(F)(F)F 4369 2 200880 predicted 3 5.00555126078933 enhancer molregno 200880 CC(C)CC(N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO 778 9 2093128 predicted 4.38940428100778 2.0631801551258 inhibitor molregno 2093128 CCN1C=C(C(=O)C)C(=O)c2cc(F)c(cc12)N3CCCC3 11658 3 980326 predicted 5.19446122354178 3.54640301057258 inhibitor molregno 980326 Fc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 7 759961 predicted 4.57611243346532 3.27259328762219 inhibitor molregno 759961 Fc1ccc(cc1)S(=O)(=O)Nc2ccccc2N3CCCCC3 6367 11 984790 actual 5.682 2.00043451177402 inhibitor molregno 984790 Fc1ccccc1S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 14 989717 actual 4.541 2.00043451177402 inhibitor molregno 989717 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3cccc(F)c3 5206 2 587838 predicted 4.3847265673487 3.33716784877762 inhibitor molregno 587838 CC(C)[C@@H](CO)Nc1ccnc2c(cnn12)c3ccccc3F 4116 3 686738 predicted 3 5.47894567977341 enhancer molregno 686738 Cc1cc(n[nH]1)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2 4488 3 2005944 predicted 3.26019387441968 6.97903403475601 enhancer molregno 2005944 CN1C(=N)N[C@@](C)(CS1(=O)=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2F 10928 3 1242169 actual 3 5.15806815492241 enhancer molregno 1242169 [Br-].OC1(C[N+](=C2CCCCN12)c3ccccc3)c4cccs4 7796 2 944258 actual 5.83 2.00043451177402 inhibitor molregno 944258 CCn1c(nc2ccccc12)c3ccc(cc3)N(C)C 750 28 988253 predicted 5.842 2.00043451177402 inhibitor molregno 988253 CC(C)n1cnc2cc(NCc3ccccc3O)ccc12 5234 7 727087 actual 3 4.98262590393058 enhancer molregno 727087 COc1ccc2nc(N3CCC(C)CC3)c(cc2c1)C#N 4770 26 2023814 predicted 4.69166808333535 3.18553823780196 inhibitor molregno 2023814 CC(Cc1ccc(cc1)C#Cc2cnn(C)c2)NC(=O)C 11083 2 986108 actual 5.407 2.00043451177402 inhibitor molregno 986108 CCCn1cnc2cc(NCc3ccccc3O)ccc12 5981 8 114398 predicted 3.76225 5.00647574973385 enhancer molregno 114398 CCCCN1c2ccccc2N(C)C(=O)c3cccnc13 2108 2 823551 actual 4.666 2.00043451177402 inhibitor molregno 823551 O=C(Nc1ccc(cc1)N2CCCCC2)c3cccnc3 5716 17 427076 predicted 4.55193770055876 4.18655940741235 inhibitor molregno 427076 Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3 3293 13 1140789 predicted 4.34099458483333 3.01045690780673 inhibitor molregno 1140789 O=C(NC1=CC(=CNC1=O)c2ccncc2)C3CCCCC3 7447 2 1993145 predicted 4.525 3.78514078910456 inhibitor molregno 1993145 O=C(NC1CCCCC1)c2cc(Oc3cccnc3)ccn2 259 2 1385478 predicted 4.56955119211316 3.54877203658402 inhibitor molregno 1385478 Cc1nc2cc(ccc2s1)N3C[C@@]4(CN5CCC4CC5)OC3=O 2699 2 575699 predicted 4.41485089646776 2.98863901729975 inhibitor molregno 575699 CN(C)CCn1cc(c2cccnc12)S(=O)(=O)c3ccccc3 4043 2 1478193 predicted 4.34339245614749 3.44452536736809 inhibitor molregno 1478193 CN(C)CCc1cn(c2ccncc12)S(=O)(=O)c3ccccc3 8940 2 1104895 predicted 4.33425 3.28294302876119 inhibitor molregno 1104895 CCC1(C)Cc2ccccc2c3nc(SCC(=O)N)nc(O)c13 7337 5 768414 actual 4.669 2.00043451177402 inhibitor molregno 768414 O=C(CNC(=O)c1cccs1)N2CCN(CC2)c3ccccc3 1110 4 724532 actual 3 5.57540779655652 enhancer molregno 724532 COc1ccc(cc1)C(=O)Nc2ccc(NC(=O)C(C)C)nc2 4816 6 932479 actual 5.746 2.00043451177402 inhibitor molregno 932479 CC(N1CCc2ccccc12)C(=O)Nc3ccc(cc3)S(=O)(=O)N 6861 4 1103663 actual 5.383 2.00043451177402 inhibitor molregno 1103663 Oc1ccccc1N2CCN(CC2)C(=O)CNC(=O)c3cccs3 1110 4 890222 actual 5.931 2.00043451177402 inhibitor molregno 890222 CCN(CCNS(=O)(=O)c1ccc2nc(O)sc2c1)c3ccccc3 4988 10 846036 actual 5.133 2.00043451177402 inhibitor molregno 846036 CN(C)c1ccc(CNS(=O)(=O)c2ccc3SCC(=O)Nc3c2)cc1 6852 5 1697714 actual 3 5.17609125905568 enhancer molregno 1697714 COc1ccc(CC(=O)NCC(=O)N\N=C\c2oc(C)cc2)cc1 6939 2 1084466 actual 3 8.99995656838041 enhancer molregno 1084466 CN1C(=O)NC(C2=C1CC(C)(C)CC2=O)c3ccccc3[N+](=O)[O-] 7392 5 736771 actual 5.653 2.00043451177402 inhibitor molregno 736771 Oc1ccccc1N2CCN(CC2)C(=O)CNC(=O)c3occc3 1110 5 970481 actual 3 5.38886035082012 enhancer molregno 970481 COCCN(CCOC)C(=O)c1cc2C(=O)N3C=CC=CC3=Nc2s1 4586 21 262435 predicted 3.02244976231624 5.3138663371595 enhancer molregno 262435 CC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C3(C1)SCCS3 1562 2 961847 actual 5.557 2.00043451177402 inhibitor molregno 961847 Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3ccc(cc3)S(=O)(=O)N 7015 3 744394 predicted 5.505 2.00043451177402 inhibitor molregno 744394 COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1 6551 7 712480 predicted 3.04360602492206 6.76555779943141 enhancer molregno 712480 CC(=O)N(N(C(=O)C)S(=O)(=O)c1ccc(C)cc1)c2nc(C)c(s2)C(=O)C 4598 3 764456 actual 3 4.98262590393058 enhancer molregno 764456 COc1cc(\C=C(/C#N)\C(=O)NCC2CCCO2)c(cc1OC)[N+](=O)[O-] 5562 13 2076770 predicted 4.53084664408718 3.1448053997747 inhibitor molregno 2076770 OC[C@H]1N\C(=N/OC(=O)Nc2cccc3ccccc23)\[C@H](O)[C@@H](O)[C@@H]1O 3275 3 916739 predicted 4.54891039486147 2.79155804965916 inhibitor molregno 916739 Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(C)c3C)nc2c1 6279 5 747845 predicted 4.6087118533479 2.62840650790524 inhibitor molregno 747845 Cl.Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccs4 4906 24 1039502 predicted 4.82842590658942 2.0631801551258 inhibitor molregno 1039502 Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccs4 4906 2 849487 actual 6.169 2.00043451177402 inhibitor molregno 849487 C1CCC(CC1)Nc2c(nc3ccccn23)c4cccs4 4906 11 426988 predicted 3.02244976231624 5.24107783822488 enhancer molregno 426988 C1CNC[C@H](C1)Nc2cccc(n2)c3cnc4ccccn34 3313 2 469402 predicted 4.32416866086859 3.20478620111419 inhibitor molregno 469402 CN1CCN(CC1)c2cc(cc(N)n2)c3ccc(cc3)C#N 788 2 2034782 predicted 4.86118369300393 3.38390725935615 inhibitor molregno 2034782 CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(C)nc3 10904 2 616759 predicted 5.37775 2.84099650715218 inhibitor molregno 616759 CC(C)COc1ccc(cn1)c2n[nH]c(n2)c3ccnc(C)c3 4286 3 616907 predicted 4.54766837100161 3.57620067128217 inhibitor molregno 616907 CC(C)COc1cc(ccn1)c2nc(n[nH]2)c3ccnc(C)c3 4286 3 459645 predicted 4.50575 2.96847129543171 inhibitor molregno 459645 Nc1ncnc2c1c(cn2[C@H]3CN[C@H](CO)C3)c4ccccc4 864 2 282860 predicted 4.50575 2.96847129543171 inhibitor molregno 282860 Nc1ncnc2c1c(cn2[C@@H]3CN[C@@H](CO)C3)c4ccccc4 864 2 459510 predicted 4.50575 2.96847129543171 inhibitor molregno 459510 Nc1ncnc2c1c(cn2[C@@H]3CN[C@H](CO)C3)c4ccccc4 864 2 283208 predicted 4.50575 2.96847129543171 inhibitor molregno 283208 Nc1ncnc2c1c(cn2[C@H]3CN[C@@H](CO)C3)c4ccccc4 864 2 1679895 actual 5.443 2.00043451177402 inhibitor molregno 1679895 CN(C)c1ccc(\C=N\NC(=O)CNC(=O)c2ccncc2)cc1 5352 5 2087602 predicted 4.49821529365335 2.27577917956916 inhibitor molregno 2087602 CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cc(N)on3)c1 11596 2 850014 actual 3 5.01737409606942 enhancer molregno 850014 COc1cc(ccc1N=C(S)N2CCN(CC2)c3ccccn3)[N+](=O)[O-] 6320 13 807360 predicted 4.55775286069292 2.47897799016452 inhibitor molregno 807360 Cc1ccc2nc(NC(=O)C3CCN(CC3)S(=O)(=O)c4c[nH]cn4)sc2c1 5053 8 703260 predicted 3.01501093593772 5.09298784297873 enhancer molregno 703260 CN1C(=NS(=O)(=O)c2ccccc12)N3CCN(Cc4ccc(s4)[N+](=O)[O-])CC3 4545 2 607470 predicted 3.19897000433602 6.27187445606344 enhancer molregno 607470 NC1=NC(=O)C2C(N=C(N2C3O[C@H](CO)[C@@H](O)[C@H]3O)c4ccccc4)C(=O)N1 271 2 1585338 predicted 4.477 3.63767442436453 inhibitor molregno 1585338 NC1=NC(=S)NC2=C1C3CCCCCN3C(=O)N2c4ccccc4 9355 2 1566376 predicted 4.64675 2.00043451177402 inhibitor molregno 1566376 Cc1cncn1CCCNC(=S)Nc2cc3ccccc3cn2 9229 2 1566379 predicted 4.64675 2.00043451177402 inhibitor molregno 1566379 Cc1cncn1CCCNC(=S)Nc2nccc3ccccc23 9229 2 1566378 predicted 4.6365 2.40527307340261 inhibitor molregno 1566378 Cc1cncn1CCCNC(=S)Nc2ccc3ccccc3n2 9229 2 1566364 predicted 4.57895369805433 2.4694796566956 inhibitor molregno 1566364 Cc1cncn1CCCNC(=S)Nc2ccc3cccnc3c2 9229 2 603398 predicted 4.41825 2.45754770758287 inhibitor molregno 603398 Cc1[nH]c2nc(N)nc(N)c2c1Sc3ccc4CCCCc4c3 4219 3 603396 predicted 4.41825 3.0870478587427 inhibitor molregno 603396 Cc1[nH]c2nc(N)nc(N)c2c1Sc3cccc4CCCCc34 4219 3 603953 predicted 4.557 3.26592256223292 inhibitor molregno 603953 Nc1nc(N)c2c(CSc3cccc4CCCCc34)c[nH]c2n1 4218 3 603954 predicted 4.557 3.4312608129387 inhibitor molregno 603954 Nc1nc(N)c2c(CSc3ccc4CCCCc4c3)c[nH]c2n1 4218 2 53303 predicted 4.33425 3.7576363711837 inhibitor molregno 53303 CCCCc1cc(nc(c1)c2ccc(N)cc2)C(=O)Nc3nn[nH]n3 1292 2 1981776 predicted 3 5.41765035853423 enhancer molregno 1981776 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4cncc(N)n4 9484 2 1981691 predicted 3 5.14574089025651 enhancer molregno 1981691 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4cnc(N)cn4 9484 2 537750 predicted 3.06168443485183 5.06410894868378 enhancer molregno 537750 NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc4C=CNC(=O)c24)c1.OC(=O)C(F)(F)F 3942 2 926170 predicted 5.448 2.00043451177402 inhibitor molregno 926170 Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2 5516 19 926170 predicted 5.448 2.00043451177402 inhibitor molregno 926170 Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2 5516 19 926170 predicted 5.448 2.00043451177402 inhibitor molregno 926170 Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2 5516 19 110738 predicted 4.67502192950547 2.73261542545198 inhibitor molregno 110738 Cc1cccc(c1)[C@H]2CNCCc3cc(O)c(O)cc23 19 2 1349745 predicted 4.51477242280283 2.40527307340261 inhibitor molregno 1349745 CC(C)(C)c1ccc(Nc2ccccc2C(=O)O)cc1 8561 3 1348199 predicted 4.33425 2.40527307340261 inhibitor molregno 1348199 CC(C)(C)c1ccc(Nc2ccc(cc2)C(=O)O)cc1 8563 3 404423 predicted 4.37599080584436 3.13481134919766 inhibitor molregno 404423 CCN1CC(Cc2ccc(O)cc12)c3ccc(O)cc3 3019 3 2079432 predicted 5.70625033481417 2.6970614683278 inhibitor molregno 2079432 CCCCC1=Cc2c(C(=O)O1)c3ccccc3n2CC 11516 2 594856 predicted 4.38367061786209 2.91864576668579 inhibitor molregno 594856 CCCCN1C(=CC2=CC(=O)C=C3OC(=CC1=C23)C)C 4174 2 469650 predicted 4.45242973792823 2.8325214847253 inhibitor molregno 469650 Cc1oc(cc1)[C@H]2SCC(=O)N2CCc3ccc(C)cc3 3508 2 815549 actual 7.783 2.00043451177402 inhibitor molregno 815549 CC(C)Cc1csc(NC(=O)c2cccc(C)c2)c1C(=O)O 5079 12 104981 predicted 4.28875 3.707791700355 inhibitor molregno 104981 CCN(CC)Cc1cccc2Oc3ccccc3S(=O)(=O)c12 2078 2 186380 predicted 4.6525 3.80820960655765 inhibitor molregno 186380 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)nc1 971 18 761912 actual 3 5.03476210625921 enhancer molregno 761912 Cc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCCC3 6102 4 913044 actual 3 5 enhancer molregno 913044 COc1cccc2C=C(C(=O)OC3CCN(C)CC3)C(=O)Oc12 6751 7 1531413 predicted 3.03367464347436 5.32625483155344 enhancer molregno 1531413 COc1nc(Cl)nc(C)c1NC2=NC(=CN([C@@H](COCCF)C3CC3)C2=O)Br 9143 2 1086613 actual 6.238 2.00043451177402 inhibitor molregno 1086613 CC(C(=O)N1CCN(CC1)c2ccc(F)cc2)n3ncc(Br)c3C 7302 4 778700 actual 6.129 2.00043451177402 inhibitor molregno 778700 CC(=O)N1CCN(CC1)c2ccc(NCc3oc(Br)cc3)cc2 6755 6 1952824 predicted 4.52947615428029 3.08157966471284 inhibitor molregno 1952824 ONC(=O)CCCCCC(=O)NCc1ccc2cc(Br)ccc2n1 10769 7 1975375 predicted 3.05413775252855 5.361431769059 enhancer molregno 1975375 CN1CCN(CC1)c2cc(NCc3cccnc3)n4ncc(Br)c4n2 11119 2 685705 predicted 3.05145555735496 5.14148106377666 enhancer molregno 685705 Cc1ccc(Cc2sc(nc2Br)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 3847 2 1170741 predicted 3.10782816183916 5.1262886547493 enhancer molregno 1170741 Cc1nc(C)n(C[C@@]23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1 7588 4 1170742 predicted 3.10782816183916 5.1262886547493 enhancer molregno 1170742 Cc1nc(C)n(CC23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1 7588 10 830171 actual 3 5.17609125905568 enhancer molregno 830171 CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl 5297 5 406600 predicted 3.02580535922824 5.35612429516093 enhancer molregno 406600 NCC1CC2CCC1N(C2)c3ccnc4cc(Cl)ccc34 3099 3 936370 actual 5.939 2.00043451177402 inhibitor molregno 936370 CCc1noc(C)c1C(=O)Nc2cc(Cl)ccc2N3CCCC3 6560 9 1201399 predicted 3.96335622803514 5.09791236376665 enhancer molregno 1201399 CCC(CC)N\C(=N/O)\c1ccc(Oc2ccc(Cl)cc2)nc1 7681 2 520965 predicted 4.97868202077834 3.31872655811988 inhibitor molregno 520965 CC(C)[C@@H]1O\C(=N/c2ccc(C#N)c(Cl)c2C)\N3CC[C@@H](O)[C@@H]13 3693 2 1949347 predicted 4.31283522111115 2.46879923596306 inhibitor molregno 1949347 Cl.NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4 10761 3 461025 predicted 4.65602084357288 2.51176525647068 inhibitor molregno 461025 CCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O 3680 2 765313 actual 3 5.01737409606942 enhancer molregno 765313 COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1Cl 6426 5 890805 actual 3 5 enhancer molregno 890805 COc1cc(N=C(S)NCCc2ccc(cc2)S(=O)(=O)N)c(OC)cc1Cl 6497 10 617639 predicted 4.43373500216801 2.63609019694886 inhibitor molregno 617639 OC(=O)[C@@]1(C[C@@H]1C2CCCCC2)NS(=O)(=O)c3ccc(s3)n4cc(Cl)cn4 4298 2 1974491 predicted 4.6875 3.70054975238573 inhibitor molregno 1974491 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCCC3)ncc1Cl 10925 2 433157 predicted 5.13772718523608 3.75031502592562 inhibitor molregno 433157 O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C6SC56)ncnc23 67 2 255855 predicted 4.519 2.49912616311007 inhibitor molregno 255855 CNc1nc(Cl)nc2c1ncn2CC(COC(=O)Nc3ccccc3)COP(=O)(O)O 838 2 352614 predicted 4.3129858765471 3.16490050252531 inhibitor molregno 352614 N\C(=N/C(=O)c1nc(Cl)c(N)nc1N)\NCCCCc2ccc(cc2)C(=O)O 2696 3 1070045 predicted 4.46427871762753 3.20112408171024 inhibitor molregno 1070045 CC(C)C1(CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F)CC1 7158 2 1732714 predicted 4.4315 2.78093279731267 inhibitor molregno 1732714 CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)ccc4F.OC(=O)C(F)(F)F 9644 3 2025468 predicted 4.31657969124422 2.99672049353633 inhibitor molregno 2025468 CC(C)[C@H](CO)NCc1nccc(n1)c2ccc(cc2)C(F)(F)F 11226 2 135462 predicted 3.25002410047077 4.98406796700633 enhancer molregno 135462 C[C@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(=O)N 1990 5 1201000 predicted 3.84925 4.98167348895096 enhancer molregno 1201000 CCC(CC)N\C(=N/O)\c1cccnc1Oc2ccccc2F 7723 2 768024 actual 3 5.15806815492241 enhancer molregno 768024 CCn1c2ccc(F)cc2c3nnc(SCCN4CCOCC4)nc13 7384 6 1587080 predicted 3 5.35304100491786 enhancer molregno 1587080 CC(=O)N1CCN(CC1)C(=S)SCc2cn(Cc3ccccc3F)nn2 9118 2 1587081 predicted 3 5.27580794754578 enhancer molregno 1587081 CC(=O)N1CCN(CC1)C(=S)SCc2cn(Cc3ccc(F)cc3)nn2 9118 2 819727 predicted 3.02080898713685 5.00456889543234 enhancer molregno 819727 OC(=O)C(F)(F)F.C(Nc1ccc(cc1)N2CCOCC2)c3ccccc3 6920 10 984606 predicted 4.39845198707324 2.57616549727642 inhibitor molregno 984606 CN(C)c1ccc(NC(=O)COc2ccc(C)cc2)cc1 5449 8 951422 actual 5.627 2.00043451177402 inhibitor molregno 951422 COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3cccs3 6578 2 912622 actual 3 5.34748739690298 enhancer molregno 912622 CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)nc1O 4821 6 1439646 predicted 4.28531714551855 3.05343987093087 inhibitor molregno 1439646 CCOc1cccc(Oc2ccnc(c2)N3CCOCC3)c1 4153 2 262727 predicted 4.32796968632009 3.44154295457782 inhibitor molregno 262727 COc1ccc(cc1OC)C#CCO\N=C\2/CN3CCC2C3 1917 6 886635 actual 6.032 2.00043451177402 inhibitor molregno 886635 COc1cc(\C=C\2/SC(=NC2=O)N3CCC(C)CC3)ccc1O 4722 17 859302 predicted 5.03174193548387 3.18188172725879 inhibitor molregno 859302 CCOc1cc(\C=C\2/SC(=NC2=O)N3CCCCC3)ccc1O 4722 13 786422 actual 3 5.0871501757189 enhancer molregno 786422 COc1ccc(CN=C(S)Nc2cc(OC)ccc2OC)cc1 6379 4 875319 actual 5.136 2.00043451177402 inhibitor molregno 875319 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccccc3 5206 5 761144 actual 3 5.10473535052001 enhancer molregno 761144 CN(CC(=O)NC1CCCc2ccccc12)S(=O)(=O)c3cccs3 6377 3 1031096 actual 3 5.10473535052001 enhancer molregno 1031096 COc1ccc(OC)c(c1)C(=O)c2nc3CCCCCc3n2O 6013 5 110972 predicted 3.0747104085697 5.39873005718927 enhancer molregno 110972 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(C)c3 1210 5 933624 actual 3 5.75332766665861 enhancer molregno 933624 COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O 6727 7 941105 actual 3 5.10473535052001 enhancer molregno 941105 CCN(C1CCS(=O)(=O)C1)C(=O)COc2cccc3cccnc23 5410 8 734743 actual 5.37 2.00043451177402 inhibitor molregno 734743 CC(C)NC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O 4815 7 1822508 predicted 3 5.22818931085029 enhancer molregno 1822508 OC(=O)C1[C@H]2CC[C@H](O2)C1C(=O)Nc3ccc(cc3)S(=O)(=O)NC4CC4 9865 4 262514 predicted 4.81615 3.7076292747724 inhibitor molregno 262514 SC[C@@H](Cc1ccccc1)NC(=O)CCc2cccnc2 2034 2 674701 actual 6.435 2.00043451177402 inhibitor chemblDrug PROMETHAZINE HYDROCHLORIDE Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C 4553 24 674701 actual 6.435 2.00043451177402 inhibitor chemblDrug PROMETHAZINE HYDROCHLORIDE Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C 4553 24 674701 actual 6.435 2.00043451177402 inhibitor chemblDrug PROMETHAZINE HYDROCHLORIDE Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C 4553 24 674701 actual 6.435 2.00043451177402 inhibitor chemblDrug PROMETHAZINE HYDROCHLORIDE Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C 4553 24 674420 actual 5.891 2.00043451177402 inhibitor drug PROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13 48 24 674420 actual 5.891 2.00043451177402 inhibitor drug PROMAZINE HYDROCHLORIDE Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13 48 24 16391 predicted 5.16825 3.04024168559823 inhibitor drug PROMAZINE CN(C)CCCN1c2ccccc2Sc3ccccc13 48 63 800527 actual 5.751 2.00043451177402 inhibitor molregno 800527 CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1 4688 16 788954 predicted 5.16091707491416 2.43711050151182 inhibitor molregno 788954 CCN(CC)c1ccc(cc1)c2nc3cnccc3n2C 750 19 225060 predicted 4.42014993649403 2.59981088599853 inhibitor molregno 225060 CCN(CC)c1[nH]c(C)nc2cc(nc12)c3ccccc3 1514 2 1989362 predicted 3.38301361066792 5.33356161672671 enhancer molregno 1989362 Cc1ccc(Nc2ccc(CC[C@H]3COC(=N3)N)cc2)nc1 10935 2 1015070 predicted 4.43568970745434 2.84713251928544 inhibitor molregno 1015070 CN1CCN(C(=O)Nc2cccc(C)c2C)c3cccnc13 5089 3 944581 predicted 4.58161895589431 2.64491333859493 inhibitor molregno 944581 CN1CCN(C(=O)Nc2cc(C)ccc2C)c3cccnc13 5089 2 91807 predicted 4.28092101961446 2.74796970743221 inhibitor molregno 91807 Nc1ncc(Cc2cc(CC=C)c(O)c(CC=C)c2)c(N)n1 565 11 1611962 predicted 4.87787815077426 3.44629822312203 inhibitor molregno 1611962 Nc1cccc(n1)C(=O)Nc2ccccc2N3CCCCC3 8499 4 2018187 predicted 3.17315796475275 5.21761518823335 enhancer molregno 2018187 O=C(Nc1cc2ccc(cc2cn1)N3CCNCC3)C4CC4 11000 2 932537 predicted 4.29372718523608 2.3506959154287 inhibitor molregno 932537 Cc1ccc2nc3c(O)n(CCN4CCOCC4)cnc3c2c1 5613 7 473315 predicted 4.93994919998839 2.43063748359231 inhibitor molregno 473315 CC(C)(C)NS(=O)(=O)c1cccc(c1)c2ccc3[nH]nc(N)c3c2 3400 2 473316 predicted 4.83025 2.43063748359231 inhibitor molregno 473316 CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2 3400 3 1835067 predicted 3.07119349815004 5.01626888678386 enhancer molregno 1835067 CC(C)CN1C(=O)N(C)c2ccc(cc12)C(=O)c3cnn(C)c3O 10032 2 1835071 predicted 3.07119349815004 5.01626888678386 enhancer molregno 1835071 CN1C(=O)N(c2cc(ccc12)C(=O)c3cnn(C)c3O)C(C)(C)C 10033 2 1835077 predicted 3.07119349815004 5.01626888678386 enhancer molregno 1835077 CCN1C(=O)N(C(C)C)c2cc(ccc12)C(=O)c3cnn(C)c3O 10033 2 1024024 actual 3 5.06963592814139 enhancer molregno 1024024 COc1ccc(NC(=O)CC2SC(=NC2=O)NCC3CCCO3)c(c1)[N+](=O)[O-] 6498 6 601006 predicted 4.41209270725055 2.75390716780183 inhibitor molregno 601006 CC(C)c1cccc(C)c1Sc2oc3nc(N)nc(N)c3c2C 1996 4 1543756 predicted 4.34759186924714 3.1066308458971 inhibitor molregno 1543756 CC1=CC(C)(C)n2c(O)c(N=NC(=N)S)c3c(C)c(C)cc1c23 6544 3 858253 predicted 4.37314805086087 2.49818483845649 inhibitor molregno 858253 O=C(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4csnn4 6228 5 839469 predicted 4.54323699338771 3.33028307936369 inhibitor molregno 839469 CC(C)c1ccc(cc1)c2ncc(CSc3nnc(C)n3C)s2 4947 18 1240404 actual 3 5 enhancer molregno 1240404 CCN(CC)c1nc(nc2N(CC)C(=S)Sc12)c3ccccc3 7802 2 1274182 predicted 5.05393937264017 3.30761488159045 inhibitor molregno 1274182 N=C(Nc1ccccc1)SCCCSC(=N)Nc2ccccc2 8007 2 363412 predicted 3.11880927771128 5.27973049073779 enhancer molregno 363412 COc1ccc(CCn2nnn[n+]2c3ccc(C)c(C)c3)cc1 2777 2 363515 predicted 3.09504742216902 5.1246508272478 enhancer molregno 363515 COc1ccc(CCn2nnn[n+]2c3cccc(C)c3C)cc1 2777 3 1360083 predicted 4.43012815077426 3.27303482707544 inhibitor molregno 1360083 Cl.Nc1ncnc2c1c(nn2CC3CCNCC3)c4ccccc4 8618 2 316084 predicted 4.82629100976647 3.21185528124664 inhibitor molregno 316084 C1CCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24 2466 4 1965392 predicted 4.30395413811336 2.5591526400288 inhibitor molregno 1965392 Cl.Cl.Nc1nc(CN2CCN(CC2)C(=O)c3cc4ccccc4[nH]3)c[nH]1 10654 2 1845999 predicted 4.38767796525821 2.98266027673096 inhibitor molregno 1845999 Cl.Cc1[nH]nc(c2nc3ccccc3[nH]2)c1C(=O)NC4CCCNC4 10085 4 2085030 predicted 3 5.24273555090461 enhancer molregno 2085030 NC1=Nc2[nH]c(CCSCCC(=O)NCc3cccnc3)cc2C(=O)N1 11550 3 2085031 predicted 3 5.24273555090461 enhancer molregno 2085031 NC1=Nc2[nH]c(CCSCCC(=O)NCc3ccncc3)cc2C(=O)N1 11550 3 1361271 predicted 3.29647129862069 5.53487531626052 enhancer molregno 1361271 Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4cnccc4s3 8483 2 1361355 predicted 3.19684797677964 4.98974959874905 enhancer molregno 1361355 Cn1cc(Nc2ncc(C(=O)N)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(=O)N)n2)cn1 8615 3 1522259 predicted 4.68075918796892 2.95285357362626 inhibitor molregno 1522259 CCCOc1cc(C)cc(Oc2cc(C)cc(O)c2)c1 9126 5 364548 predicted 4.7614617844014 2.29204389977147 inhibitor molregno 364548 Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O 2791 5 220776 predicted 5.05077233114088 2.41591152689085 inhibitor molregno 220776 COc1c(C)c2CSC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O 1929 3 1053564 predicted 5.53211233593315 2.00043451177402 inhibitor drug BUSSEALIN A COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O 199 2 91856 predicted 3.295111092939 5.78512131317972 enhancer molregno 91856 OC(=O)[C@H]1C[C@H](NC(=O)NC2CCCCC2)c3c(Cl)cc(Cl)cc3N1 995 8 331656 actual 3 8.99995656838041 enhancer molregno 331656 CCN(CC)C(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 2564 17 1688103 actual 3 8.99995656838041 enhancer molregno 1688103 CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O 5669 28 948845 actual 3 5.06963592814139 enhancer molregno 948845 COc1ccc(NC(=O)CC2N3CCCCC3COC2=O)cc1Cl 6528 4 1273809 predicted 4.33425 3.1525443415753 inhibitor molregno 1273809 CC(C)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c3nc4cc(Cl)ccc4[nH]3 8024 2 2087197 predicted 5.14925033481416 3.34407756364656 inhibitor molregno 2087197 Cc1cc(C)c(Nc2cc(C)cc(C)c2)c(C)c1 1498 2 2087196 predicted 5.14925033481416 3.34407756364656 inhibitor molregno 2087196 Cc1ccc(C)c(Nc2c(C)cc(C)cc2C)c1 1498 2 2087195 predicted 5.14925033481416 3.71655631581641 inhibitor molregno 2087195 Cc1ccc(Nc2c(C)cc(C)cc2C)c(C)c1 1498 2 2087194 predicted 5.14925033481416 3.34407756364656 inhibitor molregno 2087194 Cc1cc(C)c(Nc2cccc(C)c2C)c(C)c1 1498 2 2087200 predicted 5.14925033481416 3.50652146770919 inhibitor molregno 2087200 CCc1cccc(Nc2c(C)cc(C)cc2C)c1 1498 2 584723 actual 5.908 2.00043451177402 inhibitor molregno 584723 [I-].CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1 4092 24 584723 actual 5.908 2.00043451177402 inhibitor molregno 584723 [I-].CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1 4092 24 586951 predicted 4.62854100976647 3.10976173428164 inhibitor molregno 586951 [I-].CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1 4092 2 586951 predicted 4.62854100976647 3.10976173428164 inhibitor molregno 586951 [I-].CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1 4092 2 585320 predicted 4.434 3.02387903023369 inhibitor molregno 585320 [I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C 4092 35 585320 predicted 4.434 3.02387903023369 inhibitor molregno 585320 [I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C 4092 35 585320 predicted 4.434 3.02387903023369 inhibitor molregno 585320 [I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C 4092 35 587581 predicted 4.48767464347437 3.08419840203528 inhibitor molregno 587581 CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1 4092 2 587581 predicted 4.48767464347437 3.08419840203528 inhibitor molregno 587581 CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1 4092 2 586996 predicted 4.57225 2.90667212741728 inhibitor molregno 586996 CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1 4092 2 586996 predicted 4.57225 2.90667212741728 inhibitor molregno 586996 CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1 4092 2 869425 actual 4.986 2.00043451177402 inhibitor molregno 869425 COc1cccc(c1)N2CCN(Cc3cccnc3)CC2 5585 8 1029320 actual 6.057 2.00043451177402 inhibitor molregno 1029320 CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1 5683 8 859633 actual 6.377 2.00043451177402 inhibitor molregno 859633 O=C(Nc1ccc(cc1)N2CCCCCC2)c3ccc[nH]3 5379 14 262007 predicted 4.29256312421339 4.18668975428849 inhibitor molregno 262007 CCC\N=C/1\CCc2c1n(C)c3ccc(OC(=O)NC)cc23 394 3 1683610 actual 3 5 enhancer molregno 1683610 CCCCc1ccc(cc1)S(=O)(=O)N\N=C(\C)/c2ccncc2 6369 7 1087821 actual 3 5.30756086282294 enhancer molregno 1087821 O=C(CC1SC(=NC1=O)NC2CCCCC2)Nc3ccccc3 7400 4 1198751 predicted 4.70366666666667 3.15066520192099 inhibitor molregno 1198751 COc1cccc(Oc2ccc(cn2)\C(=N\O)\NCC(C)C)c1 7678 2 1753712 predicted 3 6.61758784118104 enhancer molregno 1753712 CCCOc1cc(nn1c2ccccc2)C(=O)N3CCOCC3 9768 2 371122 predicted 4.56314805086087 2.78898790944243 inhibitor molregno 371122 CC[C@@H](C)[C@H](NC(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O 2829 4 830072 actual 5.42 2.00043451177402 inhibitor molregno 830072 Cc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1 6720 2 856633 predicted 4.35089048302432 2.29431245637284 inhibitor molregno 856633 Cc1ccc(c(C)c1)S(=O)(=O)NNC(=O)Nc2ccc(C)c(C)c2 6720 5 1735593 predicted 3.14309102709007 5.84893045949921 enhancer molregno 1735593 Cc1cnc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)s1 9645 2 1416328 predicted 3.00766688987611 5.43455936006228 enhancer molregno 1416328 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)c2nc3cc(ccc3[nH]2)C(=O)NC4CC4 8696 2 898284 predicted 4.29691128591389 3.82625859430317 inhibitor molregno 898284 CCc1cccc2sc(nc12)N3CCN(CC3)C(=O)C4CC4 4983 5 800127 actual 3 6.12338490853968 enhancer molregno 800127 S=C(NCCN1CCOCC1)Nc2cccc3ccccc23 2148 4 2072334 predicted 4.50228053843514 2.91302348207777 inhibitor molregno 2072334 C(NC12CC3CC(CC(C3)C1)C2)c4nnc(s4)c5cccs5 11439 2 470023 predicted 3.90102373682042 5.01442269683707 enhancer molregno 470023 N[C@@H]1CCN(C1)c2nc(N)nc3c2CCCc4ccccc34 3506 5 1274630 predicted 3.29041369988578 5.01215337312908 enhancer molregno 1274630 COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1 8026 29 970797 actual 3 5 enhancer molregno 970797 CN(Cc1onc(CC2CC2)n1)Cc3nc4c(C)cccc4[nH]3 5170 3 852869 actual 3 8.99995656838041 enhancer molregno 852869 CN(C)c1ccc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1 4648 32 374942 predicted 4.3148761972122 2.76499881331542 inhibitor molregno 374942 CN(C)c1ccnc2sc3C(=O)N(N=Nc3c12)C4CCCCCC4 2859 3 1566387 predicted 4.64675 3.0745641365147 inhibitor molregno 1566387 Cc1cncn1CCCNC(=S)Nc2ccc3ccn(C)c3c2 9229 2 570891 predicted 4.49959101796465 3.13004761186713 inhibitor molregno 570891 N#Cc1cnc2nc(sc2c1)N3CCC(CC3)N4CCCCC4 3998 2 541638 predicted 4.54329216839159 2.81856609120476 inhibitor molregno 541638 Cl.CCCCCNc1nc2nc(N)nc(N)c2nc1c3ccccc3 3953 2 595784 predicted 3.03864033419821 6.44697363971921 enhancer molregno 595784 CN1CCN(CC1)c2cc(NCc3ccc(cc3)C#N)nc(N)n2 3519 2 1007083 actual 3 8.99995656838041 enhancer molregno 1007083 Nc1nc(cc2c(C#N)c(nc(N)c12)N3CCCC3)N4CCCC4 5147 53 1111672 predicted 4.3120099034831 2.51846246578822 inhibitor molregno 1111672 CN(Cc1cc(C)ccc1O)Cc2cc(C)ccc2O 7239 4 77352 predicted 4.33425 3.02512008698397 inhibitor molregno 77352 CC1=CC(=C)C(Cc2ccc(cc2)[N+](=O)[O-])C(C)(C)C1 923 7 927384 actual 4.806 2.00043451177402 inhibitor molregno 927384 CCCCNC(=O)c1oc(CS(=O)(=O)c2ccc(C)cc2)cc1 6762 4 1502703 predicted 4.32484101796465 3.17504722176746 inhibitor molregno 1502703 Cl.COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1O 1766 16 570371 predicted 3 5.14998223593624 enhancer molregno 570371 COc1cc(OC)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccnc2c1 3991 2 569068 predicted 4.45055 2.94731958379277 inhibitor molregno 569068 COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc([S+](C)[O-])c(Br)c3)N2C 637 4 2078360 predicted 4.52663625045526 4.03113938123815 inhibitor molregno 2078360 Cc1nc(NC(=O)C(C)(C)C)sc1c2ccc(Cl)c(c2)S(=O)(=O)NCCO 11483 5 276940 predicted 4.4007239876821 2.90036426511464 inhibitor molregno 276940 C[C@@H]1CN2C(=S)Nc3cc(Cl)cc([C@@H](C)N1CC=C(C)C)c23 1147 2 28332 predicted 3.17310978429427 5.04066902524432 enhancer molregno 28332 CN1CCN(CC1)C(c2ccccc2Cl)c3sc(C)nc3C 1044 2 1609398 predicted 3.00408543960489 5.05711727671754 enhancer molregno 1609398 OC[C@H]1[C@@H]2C[C@@H]([C@H]1C[C@@H]2Cl)n3cnc4c(ncnc34)N5CCOCC5 4006 21 1174894 predicted 3.25140664338973 5.02614350925491 enhancer molregno 1174894 Cl.Fc1ccc(CCN2C3CC4CC(CC2C4)C3)cc1 7601 2 1174893 predicted 3.25140664338973 5.02614350925491 enhancer molregno 1174893 Cl.Fc1cccc(CCN2C3CC4CC(CC2C4)C3)c1 7601 2 227598 predicted 4.29789645754673 3.20135374681775 inhibitor molregno 227598 Fc1ccc(cc1)C(=O)CC2CCCN(CC3CC3)C2 1207 3 833640 predicted 5.89102267117695 2.97157755268583 inhibitor molregno 833640 C[C@H](ON=C(C)C)c1onc(c1)c2c(C)cc(C)cc2C 6260 5 1086704 actual 3 5.34748739690298 enhancer molregno 1086704 CC(C)CC(=O)Nc1cc2CCCN3C(=O)C(C)c(c1)c23 6683 2 137175 predicted 4.32646968632008 3.25568044828858 inhibitor molregno 137175 CCc1cc(NCc2ccc(C)cc2OC)c(O)nc1C 179 2 137209 predicted 4.32646968632008 3.6759552297918 inhibitor molregno 137209 CCc1cc(NCc2cccc(C)c2OC)c(O)nc1C 179 2 2091713 predicted 4.3605 3.23472154349747 inhibitor molregno 2091713 O=C(CC12CC3CC(CC(C3)C1)C2)N\N=C\c4occc4 11634 3 966243 predicted 4.29405784683731 3.15933433911434 inhibitor molregno 966243 Cc1sc(NC(=O)c2occc2)c(CN3CCCCC3)c1C 5709 8 868730 actual 5.291 2.00043451177402 inhibitor molregno 868730 CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 6040 11 1839879 predicted 3.02701494211224 4.9868200727033 enhancer molregno 1839879 CN1CCN(CC(O)COC2=CC(=O)Oc3ccccc23)CC1 10046 2 9631 predicted 4.40146245607028 2.00043451177402 inhibitor molregno 9631 CC1(C)CC1C(=O)N\C(=C/CCCSc2ncccc2O)\C(=O)O 1800 2 887969 predicted 3 4.99675821692776 enhancer molregno 887969 CC(NC(=O)c1ccc(C)s1)C(N2CCCC2)c3cccs3 6340 3 527582 predicted 4.45900313718356 2.52757939419167 inhibitor molregno 527582 Cc1cc(NC2CCCC2)nc(Nc3ccccc3C)n1 3900 3 990874 predicted 4.32528795479988 2.42279002148333 inhibitor molregno 990874 Cc1ccc(C)c(c1)N2CCN(CC2)c3ccncc3N 3289 9 530045 predicted 4.31951538934154 2.88809034853378 inhibitor molregno 530045 COc1cccc(Nc2nc(C)cc(NC3CCCC3)n2)c1 3900 4 494522 predicted 3 5.14333715037128 enhancer molregno 494522 CC1(CCCN1C2CCC2)c3nc4c(cccc4[nH]3)C(=O)N 3377 2 1567819 predicted 5.02075 3.6930768182756 inhibitor molregno 1567819 CO[C@@H]1CC[C@@H](CC1)C(=O)Nc2nc(C)c(s2)c3ccc(N)nc3 9247 12 1586036 predicted 4.33425 3.15032915696044 inhibitor molregno 1586036 Cc1ccc(C)c(c1)N2CCN(CC2)c3ccncc3S(=O)(=O)N 6572 13 2030041 predicted 4.33425 2.9092729494157 inhibitor molregno 2030041 Cc1ccc(nc1)c2cccc(n2)N3CCC(CC3)NS(=O)(=O)C 11190 2 1020283 actual 8.337 2.00043451177402 inhibitor molregno 1020283 CNS(=O)(=O)c1cnccc1N2CCN(CC2)c3cccc(C)c3 6572 2 16892 predicted 4.51218336107921 2.32777686382339 inhibitor molregno 16892 CC(C)c1cc(\C=C\2/SC(=NC2=O)N=C(N)N)cc(C(C)C)c1O 777 3 101449 predicted 3.01150033481416 5.05897325545326 enhancer molregno 101449 CC[C@H](CC(=O)O)NC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(=N)N.OC(=O)C(F)(F)F 498 3 1029443 actual 3 8.99995656838041 enhancer molregno 1029443 COc1ccc(CNC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3)cc1 4645 3 816684 actual 3 5.03476210625921 enhancer molregno 816684 CCOC(=O)N1CCN(CC1)c2ncnc3sc(C(=O)OCC)c(C)c23 6064 10 980831 actual 5.786 2.00043451177402 inhibitor molregno 980831 Cc1ccc(NC2CCCN(C2)C(=O)c3snnc3C)cc1C 5706 3 1018951 actual 5.318 2.00043451177402 inhibitor molregno 1018951 CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cnsn3)cc1 5706 7 1566399 predicted 4.87308278736385 2.87147296877103 inhibitor molregno 1566399 Cc1cncn1CCCNC(=S)Nc2ccc3OCCCc3c2 9230 2 1566400 predicted 4.87308278736385 2.87147296877103 inhibitor molregno 1566400 Cc1cncn1CCCNC(=S)Nc2ccc3CCCOc3c2 9230 2 905246 predicted 4.80685 2.77504221916764 inhibitor molregno 905246 CN(C)c1ccccc1c2csc(n2)N3CCC(CC3)C(=O)N 5999 4 529735 predicted 4.35241747088976 3.36689593858048 inhibitor molregno 529735 CC(C)C(C(C)C)C(=O)n1ncc2c1ccc3nc(N)nc(N)c23 3943 6 530471 predicted 4.3516212852602 3.45387066188151 inhibitor molregno 530471 CC(C)C(C(C)C)C(=O)n1cc2c(ccc3nc(N)nc(N)c23)n1 3964 4 162764 predicted 3.26082678523027 5.26585138334584 enhancer molregno 162764 CCCNC(=O)c1cnn(c1)c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2 67 2 1075781 predicted 3.04487201941876 5.9096565185235 enhancer molregno 1075781 CC(C)C(=O)OCOP(=O)(OCOC(=O)C(C)C)c1oc(cc1)C2=NOC(=O)C2 7189 3 2059781 predicted 3.96310575247607 5.18847766488073 enhancer molregno 2059781 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(C)C)P(=O)(O)O 2598 5 336952 predicted 3.94787845233425 5.2416316524995 enhancer molregno 336952 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O 2598 8 336945 predicted 3.96310575247607 5.2416316524995 enhancer molregno 336945 COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O 2598 9 2082272 predicted 5.79175 4.15313953362855 inhibitor molregno 2082272 COc1cc(OC)c2C(=O)O[C@H](C)Cc2c1CC=C(C)C 11562 4 145964 predicted 4.33425 3.04770023114175 inhibitor molregno 145964 CC#Cc1ccc(cc1)C2SCC(CS2)C(C)(C)C 118 17 1061181 predicted 3.11777648429453 5.04264664841195 enhancer molregno 1061181 CCCCCCCCn1c(N)ncc1c2ccc(Cl)c(Cl)c2 7134 2 1355998 predicted 4.47493369300393 3.47456925551364 inhibitor molregno 1355998 CC1CCCC1N2CC[C@@H](C2)NC(=O)c3ccc(Cl)cc3 8598 2 1365562 predicted 3.09328982084201 5.16637541139122 enhancer molregno 1365562 [Na+].[Na+].[Na+].CO[C@H]1O[C@H](CNC(=O)CNC(=O)Cc2cccc(Cl)c2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-] 2800 3 744722 actual 3 5.12240640009291 enhancer molregno 744722 Clc1cc(NC(=O)C2CCCCC2)ccc1N3CCOCC3 5872 11 1233870 predicted 4.37550478255458 3.61707025706707 inhibitor molregno 1233870 CCS(=O)(=O)O.CC1(C)N=C(N)N=C(N)N1c2ccc(OCC(=O)N3CCOCC3)c(Cl)c2 7887 3 270513 predicted 4.52557839265952 3.8290203480755 inhibitor molregno 270513 CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@H]12 420 7 1093309 actual 3 5.10473535052001 enhancer molregno 1093309 Fc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NC3CCCCC3 6116 2 1177741 predicted 3.01150033481416 5.09961028694056 enhancer molregno 1177741 CC1CC[N+]2(C)CCc3c([nH]c4ccccc34)C2C1 7634 3 1490829 predicted 4.3193524789695 2.85170611121252 inhibitor molregno 1490829 CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3ccccc3 8987 2 34997 predicted 3.18373004049205 5.09788191752627 enhancer drug INDOLACTUM CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23 112 11 1487689 predicted 3.05290739610867 5.96248407933611 enhancer molregno 1487689 CN1CCN2N(CC1)C(=O)C(C2=O)c3c(C)cc(C)cc3C 8961 3 1114148 actual 5.707 2.00043451177402 inhibitor molregno 1114148 CC1(C)Nc2ccccc2N(CC(=O)N3CCCCC3)C1=O 7296 1 803350 predicted 5.594 2.00043451177402 inhibitor molregno 803350 CN(C)c1ccc(cc1)C(=O)NC2(CCCC2)N3CCC3=O 6250 4 980780 actual 3 5.50060235056919 enhancer molregno 980780 NC(=O)C1CCN(CC1)C(=O)CN2CCCc3ccccc23 4896 14 2089964 predicted 3.06518277300451 5.1013110225851 enhancer molregno 2089964 C[C@@H](O)Cn1c(nc2cc(ccc12)C(=O)N)[C@@H]3CC[C@@H](O)CC3 11614 5 2089963 predicted 3 5.1013110225851 enhancer molregno 2089963 NC(=O)c1ccc2c(c1)nc([C@@H]3CC[C@@H](O)CC3)n2CCCO 11614 5 867081 actual 3 8.99995656838041 enhancer molregno 867081 O=C(CC1Oc2ccccc2NC1=O)NCCCN3CCOCC3 6091 5 28420 predicted 4.28875 2.84228514301598 inhibitor molregno 28420 CC(C)c1ccc(cc1)C(N2CCNCC2)c3ccns3 1044 2 286526 predicted 3.19822196437377 5.754271369871 enhancer molregno 286526 CC(C)n1c(cc2c1ccc3nc(N)nc(N)c23)C(C)(C)C 1033 8 1424320 predicted 5.18775 2.86243550304556 inhibitor molregno 1424320 CN1C(=O)N(C)c2nc3N(CCC4=CCCCC4)CCn3c2C1=O 362 3 1030744 predicted 3.04693017859745 6.70986054481526 enhancer molregno 1030744 CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCC3 6634 2 1017644 predicted 3.04693017859745 5.39789846315306 enhancer molregno 1017644 CN(C)CCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCCC3 6634 3 751617 actual 3 5.41017446508905 enhancer molregno 751617 COc1ccc(OC)c(NC(=O)Nc2nnc(s2)N3CCC(C)CC3)c1 5643 12 1056153 predicted 5.16696017414851 4.62509522235171 both molregno 1056153 C1CCN(CC1)C2CCN(CC2)c3nnc(s3)c4ccccn4 7094 2 892952 actual 5.342 2.00043451177402 inhibitor molregno 892952 CC1CCC2C(C1)Nc3c(cccc3C2(C)C)C(=O)O 5607 13 221487 predicted 4.92512819186387 2.6587463405292 inhibitor molregno 221487 C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3ccccn3 1254 3 220879 predicted 4.92512819186387 2.75052238840885 inhibitor molregno 220879 C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3cccnc3 1254 3 169230 predicted 4.92512819186387 2.89327056556372 inhibitor molregno 169230 CC1C(CC2CC1C2(C)C)OC(=O)Cc3ccncc3 1254 3 220443 predicted 4.92512819186387 2.98611412177083 inhibitor molregno 220443 C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3ccncc3 1254 3 510164 predicted 4.29534270725055 2.42310977862529 inhibitor molregno 510164 C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCc2cccc(C)c2 3355 3 510247 predicted 4.29534270725055 2.42310977862529 inhibitor molregno 510247 C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCc2ccccc2C 3355 3 42872 predicted 4.54022718523608 2.65625564680972 inhibitor molregno 42872 CC(CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C=O 503 2 170096 predicted 4.33425 3.14473670676041 inhibitor molregno 170096 COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]2CCN3CCC[C@@]23C 934 2 378123 predicted 3.06166808333535 5.27354771766744 enhancer molregno 378123 NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCOCC2 525 2 1022905 actual 3 5.0871501757189 enhancer molregno 1022905 Cc1cccc(C)c1OCCCCc2c(C)n[nH]c2C 444 11 437573 predicted 4.4184139110355 3.07504305860346 inhibitor molregno 437573 CO[C@@]1(CCCC[C@@H]1CN(C)C)c2cccc(c2)C#N 3211 6 1158126 predicted 3 6.42665661306988 enhancer molregno 1158126 CCCN(CCC)C1CN2C(=O)COc3cccc(C1)c23.OC(=O)\C=C\C(=O)O 663 3 734957 actual 3 4.98262590393058 enhancer molregno 734957 CC(C)NC(=O)COC(=O)c1ccc(C)c(c1)S(=O)(=O)N2CCOCC2 5754 3 751454 actual 3 5.0871501757189 enhancer molregno 751454 CSCC(=O)NC1CCCN(C1)C2Cc3ccccc3C2 6772 8 600131 predicted 4.41275 3.6855700931817 inhibitor molregno 600131 CCOC(C(SC(C)(C)C)n1ccnc1)c2ccccc2 4202 2 20069 predicted 4.41158802031677 2.73039136717488 inhibitor molregno 20069 CN1CCN(CC1)c2nc3ccccc3n2CCOCC=C 2187 2 1144952 predicted 4.59575 2.92763749110749 inhibitor drug DIDEMNIDINE A [NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F 7471 4 1144952 predicted 4.59575 2.92763749110749 inhibitor drug DIDEMNIDINE A [NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F 7471 4 1617051 predicted 3.00673492869487 5.34616377438794 enhancer molregno 1617051 Br.[O-][N+](=O)c1ccc2N(CCCCCN3CCCC3)CC(=O)Nc2c1 7743 4 967290 actual 5.478 2.00043451177402 inhibitor molregno 967290 Cc1onc(C)c1S(=O)(=O)NCCN2CCN(CC2)c3ccccc3 6981 3 819835 actual 6.103 2.00043451177402 inhibitor molregno 819835 CCN(CC)c1ccc(NS(=O)(=O)C2=CN(C)C(=O)N(C)C2=O)c(C)c1 6770 6 49740 predicted 3.19684797677964 5.54749620240344 enhancer molregno 49740 NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1 2228 4 762643 actual 5.551 2.00043451177402 inhibitor molregno 762643 COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1 6351 6 29149 predicted 3.19684797677964 6.12493632449142 enhancer molregno 29149 COP(=O)(NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O)OC 586 3 595682 predicted 3 5.18549086453068 enhancer molregno 595682 COc1ccc(CNc2cc(nc(N)n2)N3CCN(C)CC3)cc1 3519 2 1679874 actual 3 6.99563519459755 enhancer molregno 1679874 CC(C)CN(CC(C)C)c1ccc(\C=N\n2cnnc2)cc1[N+](=O)[O-] 5567 17 1068169 predicted 3.02300066962833 6.15601667511292 enhancer molregno 1068169 CC(C)Nc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C)C(=O)NC3=O)ncn1 612 2 1068177 predicted 3 5.90503410170581 enhancer molregno 1068177 CC(C)Nc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4C3N=CNC4=O)ncn1 271 2 674802 predicted 3.34479357663532 5.30701550111559 enhancer drug HOMATROPINE METHYLBROMIDE [Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1008 3 1246480 predicted 4.64185414310287 3.15498271702256 inhibitor molregno 1246480 CC(C)C1CCC(C)CC1OC(=O)c2ccccc2O 7803 2 1751822 predicted 4.35480602777845 2.56199396716586 inhibitor molregno 1751822 CC(CCOc1ccc(cc1)C(=O)O)CCC=C(C)C 9793 2 516365 predicted 4.35178262316938 2.86875341703775 inhibitor molregno 516365 C[C@@]1(OC[C@@H](CCCCc2ccc(OS(=O)(=O)C)cc2)CO1)C(=O)O 3389 2 1250632 predicted 4.3612868913186 2.94877047038116 inhibitor drug OCTYL THIOCINNAMATE CCCCCCCCSC(=O)\C=C\c1ccccc1 7927 2 700468 predicted 4.33425 5.50019554007722 enhancer molregno 700468 CC(C)Cc1ccc(cc1)C(C)C(=O)C2SCCCS2 4542 2 626138 predicted 3.1255830225968 5.01049263522158 enhancer chemblDrug CANGRELOR TETRASODIUM [Na+].[Na+].[Na+].[Na+].CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O 97 3 626138 predicted 3.1255830225968 5.01049263522158 enhancer chemblDrug CANGRELOR TETRASODIUM [Na+].[Na+].[Na+].[Na+].CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O 97 3 217548 predicted 3.24422386027069 5.10816223917459 enhancer chemblDrug CANGRELOR CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O 97 3 1074274 predicted 4.44652558707105 3.09822488062252 inhibitor molregno 1074274 CC(C)CC(N)C1(CCCCC1)c2ccc(Cl)c(Cl)c2 7175 4 378135 predicted 3.06166808333535 5.22331900697227 enhancer molregno 378135 NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCNCC2 525 2 394167 predicted 4.44273487524496 2.87984422284375 inhibitor molregno 394167 Cc1c(nc(nc1N2CC(F)C2)C3CC3)N4CCCCCC4 2645 6 55686 predicted 4.69152740137322 2.95131944489938 inhibitor molregno 55686 [Br-].C(\C=C\c1ccccc1)N2CC[N+]3(CCCC3)CC2 968 2 942575 actual 5.55 2.00043451177402 inhibitor molregno 942575 CC(C)c1nc2cc(C)ccn2c1NC3CCCCC3 4906 6 1164971 predicted 4.44810978429426 2.90978090976739 inhibitor molregno 1164971 CCC(C)c1nc2ccccn2c1NC3CCCCC3 4906 2 1339175 predicted 4.36070369805433 3.57390063215849 inhibitor molregno 1339175 CCCCCCCCn1cc(nn1)c2cccc(C)c2 8496 3 788733 predicted 4.44675580367635 2.7955078048484 inhibitor molregno 788733 CCCN1C(=C(C#N)C(=C(CN2CCCC(C)C2)C1=O)C)O 4714 16 1022141 predicted 4.54968689288103 2.0454165741772 inhibitor molregno 1022141 CCC1CCc2sc(cc2C1)C(=O)NNC(=S)NCC3CCCO3 6645 3 26737 predicted 3.71575 5.95362568264904 enhancer molregno 26737 CSC1OC(C(NC(=O)\C=C\c2c(C)nc(O)nc2O)C(C)O)C(O)C(O)C1O 530 4 1625250 predicted 3.42475 5.13081439669885 enhancer molregno 1625250 CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCC4)nc(N)nc23 97 5 216002 predicted 3.15556644649616 4.98616764299873 enhancer molregno 216002 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N[C@@H]4CCC[C@H]4O)nc23 97 3 170339 predicted 4.36985093747966 3.94991355957169 inhibitor molregno 170339 CC(C)C1CCC(C)CC1OC(=O)Cc2ccncc2 1254 3 170087 predicted 4.36755087051683 3.33371689305212 inhibitor molregno 170087 CC(C)(C)C1CCC(CC1)OC(=O)Cc2ccncc2 2152 3 893577 actual 3 5.47712125471966 enhancer molregno 893577 Cl.CC1CCN(CC(O)COc2ccc(cc2)C(=O)C)CC1 4940 4 190479 predicted 4.34958377975222 2.94121834765321 inhibitor molregno 190479 CCCC[C@H](NC(=O)OC(C)(C)Cc1ccccc1)C=O 2159 2 903050 actual 3 5.06963592814139 enhancer molregno 903050 COC(=O)c1ccc(OCC(O)CN2CCC(C)CC2)cc1 4940 3 2041533 predicted 4.33425 3.14808333475042 inhibitor molregno 2041533 CCCOc1ccc(cc1)C(=O)N[C@H](CC(C)C)C(=O)OC 11298 3 839920 actual 3 5.06963592814139 enhancer molregno 839920 CCN1CCN(CC1)C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC 4863 8 827169 actual 3 5.78837041556533 enhancer molregno 827169 CCC(C)NCCOCCOc1ccc(Cl)cc1CC=C.OC(=O)C(=O)O 5492 14 588173 predicted 4.44901871998142 3.19775631268814 inhibitor molregno 588173 CC(C)(C)c1ccc(NC(=O)CN2CCCCC2)cc1 4096 3 1795487 predicted 4.51675049184553 2.95440875866108 inhibitor molregno 1795487 CCCCCCCCn1nc2ccccc2c1OCC 9967 2 1574055 predicted 3.21939839997677 5.22633802952471 enhancer molregno 1574055 COCC[C@H]1C[C@@H]1c2cncc(OC[C@H]3CCCN3C)c2.OC(=O)C(F)(F)F 9285 6 1574058 predicted 3.21939839997677 5.22633802952471 enhancer molregno 1574058 COCC[C@@H]1C[C@H]1c2cncc(OC[C@@H]3CCCN3C)c2.OC(=O)C(F)(F)F 9285 6 1574052 predicted 3.21959532771639 5.28885905582657 enhancer molregno 1574052 COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCCN3C)c2.OC(=O)C(F)(F)F 9285 16 1574051 predicted 3 5.22633802952471 enhancer molregno 1574051 COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCCCN3)c2.OC(=O)C(F)(F)F 9285 6 803142 actual 3 5.15806815492241 enhancer molregno 803142 Cl.COc1ccc(NC(=O)CCN2CCCCCC2)c(OC)c1 6112 3 1953774 predicted 4.531 3.18344720710327 inhibitor molregno 1953774 Cc1ccn2c(CN3CCCCC3)c(nc2n1)C(C)(C)C 10781 4 1022605 predicted 5.394 2.00043451177402 inhibitor molregno 1022605 CC(C)(C)NC(=O)NC(=O)CN1CCN(CC1)c2ccc(O)cc2 5498 21 814218 actual 3 8.99995656838041 enhancer molregno 814218 O=C(NCCC1=CCCCC1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3 4645 4 1276157 predicted 3.09241145960313 5.13133846107986 enhancer molregno 1276157 COc1cc(CC2=NNC(=O)N2C(C)(C)C)c(cc1OC)S(=O)(=O)N(C)C 8028 2 1548853 predicted 3.15786610174047 6.25302953816053 enhancer molregno 1548853 Nc1nc(NCCC2CCOCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 67 4 244991 predicted 3.19684797677964 5.19667296831827 enhancer molregno 244991 NC(=N)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O 1405 3 904442 predicted 3.19684797677964 5.14049684451418 enhancer molregno 904442 Cl.CN(CCC(N)CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N 3461 2 505935 predicted 3.19684797677964 5.52540162803965 enhancer drug BLASTICIDIN_S CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N 3461 6 109582 predicted 3.0652512603097 5.07555937791465 enhancer molregno 109582 CCCC[n+]1cccc2C3CCCC(O)C3CCc12 1534 3 1488289 predicted 4.33425 2.93883908893347 inhibitor molregno 1488289 CCCCOc1ccc(OCCCC)c(CC=C)c1 8982 2 239892 predicted 4.35725066962833 4.77226062805365 inhibitor molregno 239892 CCCCCCCCCSc1ccccc1OC(=O)C 134 3 1751817 predicted 4.43373500216801 2.56199396716586 inhibitor molregno 1751817 CC(C)CCCC(C)CCOc1ccc(cc1)C(=O)O 9793 2 2052246 predicted 4.67815386155138 3.40895915472506 inhibitor molregno 2052246 CCCCCCCCCCc1ccc(O)c(c1)C(=O)O 11353 3 44944 predicted 4.56431211645303 3.25827235692216 inhibitor molregno 44944 CCCCCCCCCCc1cccc(O)c1C(=O)O 613 7 298497 predicted 3.14797494360846 5.49720601502578 enhancer molregno 298497 CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OCC=C 2327 3 1475638 predicted 3.03367464347437 5.56858453035417 enhancer molregno 1475638 CCC1C2OC3(CC(C)CCC34OOC2(C)O4)C(CC)C1=O 1516 3 1105365 actual 3 5.0871501757189 enhancer molregno 1105365 Cc1ccc(OCCCCCCN2CCNCC2)c(Br)c1.OC(=O)C(=O)O 7279 10 1174686 predicted 4.32212415126917 3.63325630880358 inhibitor molregno 1174686 OC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CBr)[C@@H]23 7590 4 1748478 predicted 4.32212415126917 3.65663790537854 inhibitor molregno 1748478 OC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)CBr)[C@@H]23 7590 2 1999767 predicted 3.1599557207729 5.22545128252466 enhancer molregno 1999767 CC(C)(C)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)Nc2onc(n2)C3(F)CC(F)(F)C3 11010 2 735100 actual 3 5.05217801166507 enhancer molregno 735100 CCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(C)C 6696 3 2076777 predicted 4.53084664408718 2.75957971413319 inhibitor molregno 2076777 OC[C@H]1N\C(=N/OC(=O)NC23CC4CC(CC(C4)C2)C3)\[C@H](O)[C@@H](O)[C@@H]1O 3275 3 115150 predicted 4.2855 3.18065940783301 inhibitor molregno 115150 CCCCc1nnc([C@@H]2OC(=C[C@H](N)[C@H]2NC(=O)C)C(=O)O)n1CCC 247 2 215941 predicted 3.18753063169585 6.42138351312643 enhancer molregno 215941 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NC(CC)CC)nc23 97 2 98622 predicted 3.19684797677964 5.322882922354 enhancer molregno 98622 NC(=N)NCCC[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)O 5 3 144235 predicted 3.19684797677964 6.57189469585706 enhancer molregno 144235 CN(C1CN=C(Nc2ccccn2)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N.CC(=O)O 138 5 1320336 predicted 4.30303867192685 3.41901023161031 inhibitor molregno 1320336 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C2NCCO2 8186 2 495531 predicted 4.36975596951129 2.75852103189634 inhibitor molregno 495531 CCCCCCCCCCOc1cccc(c1)C(=O)N 3767 2 1994227 predicted 3.09905174519765 5.05135774677182 enhancer molregno 1994227 O=C(NC1CCCCC1)OC2C3CC4CC(CC2C4)C3 8397 2 1558 predicted 4.33425 4.3892540671966 inhibitor molregno 1558 CC(C)NCC(O)COc1ccc(COCC2CC2)cc1 1829 3 1059953 predicted 3.20371160036374 5.04990512466241 enhancer molregno 1059953 C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C 7109 3 950782 actual 5.415 2.00043451177402 inhibitor molregno 950782 CCN(CC)c1ccc(CN2CCCCCC2)cc1 5407 9 1962893 predicted 4.37932810048489 2.54124746276179 inhibitor molregno 1962893 CN(C)C(CCCc1ccccc1)CCOC(=O)N(C)C 10821 3 387957 predicted 4.33425 3.16418420409188 inhibitor molregno 387957 CCN1CCCC1CNCC(O)COCc2ccccc2 2942 2 121316 predicted 4.33425 3.22969875231036 inhibitor molregno 121316 CCCCN(CCCC)C(=O)Nc1ccc(OCC)cc1 1259 2 917642 actual 3 5.23113882538659 enhancer molregno 917642 COC(=O)CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1 6957 2 891884 actual 3 5 enhancer molregno 891884 CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2 5196 11 1462796 predicted 3.19684797677964 5.2561887130783 enhancer drug BLASTADIN S CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N 3461 2 440193 predicted 3.19684797677964 5.322882922354 enhancer molregno 440193 NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 440189 predicted 3.19684797677964 5.322882922354 enhancer molregno 440189 NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 440277 predicted 3.19684797677964 5.322882922354 enhancer molregno 440277 NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 298508 predicted 3.05723438301574 5.09236745339718 enhancer molregno 298508 CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OCC 2327 2 88317 predicted 3.17354423557286 5.23699138082995 enhancer drug ARTEMOTIL CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 639 17 443542 predicted 3.16659799633493 5.05092439157841 enhancer drug ALPHA-ARTEETHER CCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 639 8 1591413 predicted 3.1949176221183 5.08095683777021 enhancer molregno 1591413 CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 639 3 877 predicted 3.1534495986498 5.03868134123813 enhancer molregno 877 CCO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@@]24OO3 639 4 1798015 predicted 3.1949176221183 5.54912708894487 enhancer molregno 1798015 CCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H](C1C)[C@@]24OO3 639 2 30248 predicted 5.03453666738934 3.15113652115353 inhibitor molregno 30248 CC(=CCC\C(=C\CC\C(=C\CSC(=O)C)\C)\C)C 808 3 233791 predicted 4.33425 2.47983853145934 inhibitor molregno 233791 CCN(CC)CCC(CC(C)C)(C(=O)N)c1ccccn1 1319 2 247187 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247187 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O 139 3 247187 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247187 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O 139 3 247073 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247073 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O 139 5 247073 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247073 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O 139 5 247159 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247159 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O 139 3 247159 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247159 CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O 139 3 247160 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247160 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O 139 5 247160 predicted 3.11833218694001 5.37473072458781 enhancer molregno 247160 CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O 139 5 477030 predicted 3.11833218694001 5.19636362086467 enhancer molregno 477030 CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)O 5 3 1227255 predicted 3.97542464347437 5.5272847243343 enhancer molregno 1227255 Cl.CCCCCCC=C1CCC(CN2CCCC2)C1=O 7886 10 1489510 predicted 4.50540934205271 2.73604648731668 inhibitor molregno 1489510 CCONCCCOc1ccc(CC(CC)CC)cc1 8950 2 1489513 predicted 4.50540934205271 2.69671169491621 inhibitor molregno 1489513 CCC(CC)Cc1ccc(OCCONC(C)C)cc1 8951 2 499882 predicted 4.37693233158995 2.74315622660087 inhibitor molregno 499882 COc1ccc(CC(C)(C)NCC(O)COC(C)C)cc1 3784 2 435180 predicted 3.19684797677964 5.86068789333487 enhancer molregno 435180 N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1 546 2 89287 predicted 3.19684797677964 5.23130247791996 enhancer molregno 89287 CCCCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O.OC(=O)C(F)(F)F 247 3 213303 predicted 3.11833218694001 5.49094161490263 enhancer molregno 213303 CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 409828 predicted 3 5.36318513528129 enhancer molregno 409828 CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N 139 3 101108 predicted 3.05173564300286 5.4026698844591 enhancer molregno 101108 CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(=NO1)CCCN=C(N)N)C(=O)O 597 3 173663 predicted 3.19684797677964 5.40919073772483 enhancer molregno 173663 CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N 5 3 173465 predicted 3.19684797677964 5.40919073772483 enhancer molregno 173465 CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N 5 3 98646 predicted 3.19684797677964 5.25284235608431 enhancer molregno 98646 NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O 5 4 1314521 predicted 4.34200021225123 2.513075908788 inhibitor molregno 1314521 CC(C)(O)\C\1=C\C=C\CCCCCCCCCC1 8168 3 335640 predicted 4.43373500216801 2.71299927828418 inhibitor molregno 335640 CCCCCCCCCCCC1(C)SC(=C(C)C1=O)O 2543 2 328803 predicted 4.513586531959 2.82296544870586 inhibitor molregno 328803 CCCCCCCCCCC1(C)SC(=C(CC)C1=O)O 2543 4 328819 predicted 4.43373500216801 2.82296544870586 inhibitor molregno 328819 CCCCCCCCCCC1(CC)SC(=C(C)C1=O)O 2543 2 266664 predicted 4.572458283756 3.60704989164059 inhibitor molregno 266664 CCSC(=O)OC(C)CC\C=C(/C)\CC\C=C(\C)/CC 2290 2 258350 predicted 3.19684797677964 5.52540162803965 enhancer molregno 258350 CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O 104 3 386407 predicted 3.19684797677964 5.52540162803965 enhancer molregno 386407 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 104 7 1546886 predicted 3.19684797677964 5.21356297456552 enhancer molregno 1546886 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CC(=O)O)C=O 650 2 2060512 predicted 4.35379576266903 3.0341196796123 inhibitor molregno 2060512 CCCCCCCCCCCOCCc1scnc1C 11390 2 1281287 predicted 4.47068540705996 3.3873506729439 inhibitor molregno 1281287 CCCCCCCCCCCCCCCC(=O)C=[N+]=[N-] 8058 2 292985 predicted 3.19684797677964 5.23130247791996 enhancer molregno 292985 CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C1O)C(=N)N.OC(=O)C(F)(F)F 311 6 147922 predicted 3.20371160036374 5.49094161490263 enhancer molregno 147922 CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 5 2 403277 predicted 3.19684797677964 5.52540162803965 enhancer molregno 403277 CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CNNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 104 2 403274 predicted 3.19684797677964 5.52540162803965 enhancer molregno 403274 CC(C)[C@H](NC(=O)CN(CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 104 2 403280 predicted 3.19684797677964 5.52540162803965 enhancer molregno 403280 CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)CN(N)CCCNC(=N)N)C(=O)O 104 2 364242 predicted 3.19448216234989 5.05639179680939 enhancer molregno 364242 N[C@@H]1C[C@H](N)CN(C1)c2nc(NC3CCNC3)nc(n2)N4C[C@H](N)C[C@H](N)C4 2790 2 1546898 predicted 3.19684797677964 5.49094161490263 enhancer molregno 1546898 CCOC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 508546 predicted 3.19684797677964 5.52540162803965 enhancer molregno 508546 N[C@@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 5 2 109304 predicted 4.38672013061138 3.78599611766787 inhibitor molregno 109304 CCCCCCCCCCCCCCC1(CO1)C(=O)N 457 2 1170711 predicted 4.36078701271522 2.79993170139354 inhibitor molregno 1170711 CCCCCCCCCCCCSC[C@@H]1CCC(=O)N1 7595 3 1957987 predicted 3.19684797677964 5.24743436474473 enhancer molregno 1957987 N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O 5 2 953101 predicted 4.33425 3.74315117476622 inhibitor molregno 953101 Br.Br.CNCCCCCNCCC1CC2CCCC(C1)C2 5210 4 953101 predicted 4.33425 3.74315117476622 inhibitor molregno 953101 Br.Br.CNCCCCCNCCC1CC2CCCC(C1)C2 5210 4 861716 predicted 4.33425 3.25395075103154 inhibitor molregno 861716 CNCCCCCNCCC1C[C@H]2CCC[C@@H](C1)C2 5210 3 65687 predicted 4.43373500216801 2.40527307340261 inhibitor molregno 65687 CCCCCCCCCCSCCCCCCC(=O)O 1191 2 66264 predicted 4.43373500216801 2.40527307340261 inhibitor molregno 66264 CCCCCCCCCSCCCCCCCC(=O)O 1191 2 65686 predicted 4.43373500216801 2.40527307340261 inhibitor molregno 65686 CCCCCCCCSCCCCCCCCC(=O)O 1191 2 66239 predicted 4.43373500216801 2.40527307340261 inhibitor molregno 66239 CCCCCCCSCCCCCCCCCC(=O)O 1191 2 48119 predicted 4.43373500216801 3.17654236890132 inhibitor drug HEXADECANOIC ACID METHYLAMIDE CCCCCCCCCCCCCCCC(=O)NC 886 4 564786 predicted 4.3691560881534 2.64817904709697 inhibitor molregno 564786 CCCCCC(O)CCCN(CCCCCCC(=O)O)S(=O)(=O)C 3804 3 1673988 predicted 4.34265801332017 2.67633131149735 inhibitor molregno 1673988 CCCCN(CCCC)C(=O)N(CCCC)CCCC 9543 3 1960803 predicted 3.38181407065672 5.8002667393881 enhancer molregno 1960803 C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCN=[N+]=[N-] 1959 2 642550 predicted 3 5.23672304039555 enhancer molregno 642550 COP(=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)O)NCCCNCCCCN 1356 2 2060493 predicted 3.16816026640342 5.11883708915562 enhancer molregno 2060493 NCCCNCCCCNC(=O)[C@H](O)NC(=O)C[C@@H](O)CCCCNC(=N)N 11382 4 1430858 predicted 3 5.25084091789845 enhancer molregno 1430858 O=C(c1occc1)c2oc3C(=O)c4ccccc4C(=O)c3c2 8801 2 218682 predicted 4.47832438453084 4.16487237389467 inhibitor molregno 218682 O=C1c2oc3cc4OCOc4cc3c2C(=O)c5ccccc15 2145 2 343885 predicted 3 5.15100808704211 enhancer molregno 343885 O=C1OC2=C(C(=O)c3ccccc23)c4cc5OCOc5cc14 2649 4 1571864 predicted 4.531 2.36162916391375 inhibitor molregno 1571864 OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4cccc(Br)c4 9286 2 1511384 predicted 4.35839696666828 2.57914681386646 inhibitor molregno 1511384 Oc1c(F)cc(cc1F)n2ccc(c2)C(=O)c3ccc(Br)cc3F 7160 2 2033868 predicted 6.28025 3.45802661314965 inhibitor molregno 2033868 OC(=O)c1ccc2c(c1)nc(Nc3ccc(F)c(Cl)c3)c4ncsc24 11134 2 296319 predicted 5.06952956958039 3.02472718195312 inhibitor molregno 296319 Oc1c2C(=O)N(C(=O)c2c(O)c3nccnc13)c4ccc5OCOc5c4 2314 3 425297 predicted 4.3812689718243 3.42779884907488 inhibitor drug EUDISTOMIN Y4 Oc1ccc(cc1Br)C(=O)c2nccc3c4cc(Br)ccc4[nH]c23 3282 7 1222268 predicted 3.02715912507003 5.06472800892788 enhancer molregno 1222268 Brc1ccc2OC(=O)C(=Cc2c1)c3csc(n3)c4ccccc4 4489 4 1518944 predicted 4.31939550488323 2.32777686382339 inhibitor molregno 1518944 Fc1cc(Oc2ccc(Cl)cc2c3ccnnc3)c(Cl)cc1S(=O)(=O)Nc4ncns4 9079 2 298692 predicted 4.40531616237 2.63501441605958 inhibitor molregno 298692 OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3ccc(cc3)[N+](=O)[O-] 2332 8 1148317 predicted 3.05246488069393 5.1286247198924 enhancer molregno 1148317 Oc1ccc2cc(Cl)c(Cl)c(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1 1090 4 2033844 predicted 5.04995961034198 3.15116261419527 inhibitor molregno 2033844 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3F)c4ccsc24 11134 2 2033698 predicted 5.04995961034198 3.15116261419527 inhibitor molregno 2033698 OC(=O)c1ccc2c(c1)nc(Nc3ccc(F)c(Cl)c3)c4ccsc24 11134 2 1515190 predicted 4.5729405619892 2.00043451177402 inhibitor molregno 1515190 NS(=O)(=O)c1ccc2c(c1)sc3nc(cn23)C4=Cc5cc(Cl)ccc5OC4=O 9052 5 2016514 predicted 4.55409864640797 4.39786259479237 inhibitor molregno 2016514 Clc1cc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3cccnn3)ccc1C#N 11156 2 1517461 predicted 4.60637624842678 2.58338574037076 inhibitor molregno 1517461 Clc1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3ncns3)c(c1)c4ccsn4 9079 2 796804 actual 3 5.82557590031178 enhancer molregno 796804 Oc1ccc2C(=O)N(C(=O)c3cccc1c23)c4ccc(Cl)cc4 4637 32 1588803 predicted 5.82964805086087 3.05794935775408 inhibitor molregno 1588803 OC(=O)C(=O)CC(=O)c1ccc2ccc3cc(F)ccc3c2c1F 2882 2 491638 predicted 5.69371245607028 2.60062474984897 inhibitor molregno 491638 OC(=O)c1cc2ccc3c4ccc(cc4[nH]c3c2cc1O)C(F)(F)F 3646 2 217538 predicted 4.521 2.83063124554471 inhibitor molregno 217538 OC(=O)c1cc(F)ccc1\N=C\c2nc(oc2O)c3ccc(cc3)C(F)(F)F 1104 2 1586562 predicted 4.32299790000837 2.93133867139754 inhibitor molregno 1586562 [O-][N+](=O)c1ccc(\C=C\2/S\C(=N\c3nnc(s3)c4ccc(F)cc4)\NC2=O)cc1 4045 2 387814 predicted 4.17580982299259 5.87585043149235 enhancer molregno 387814 Oc1ccc(OS(=O)(=O)O)c2c3[nH]c4ccccc4c3c5C(=O)NC(=O)c5c12 2728 5 572944 actual 5.246 2.00043451177402 inhibitor molregno 572944 NC1=C(C#N)C(C(=C2S\C(=C/c3cccs3)\C(=O)N12)C#N)c4cccs4 4005 24 937884 predicted 3 5.30038559925413 enhancer molregno 937884 Cc1c(nnn1c2ccc(Br)cc2F)c3onc(n3)c4ccc5OCOc5c4 4671 5 586674 predicted 4.29517492287031 3.51147610574921 inhibitor molregno 586674 Nc1nonc1n2nnc(C(=O)NN=Cc3ccc(F)c(Br)c3)c2c4ccc(cc4)[N+](=O)[O-] 4145 3 2033843 predicted 4.7387566630073 3.54948003271152 inhibitor molregno 2033843 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Br)c3)c4ccsc24 11134 2 1069003 predicted 4.33425 2.98102136364333 inhibitor molregno 1069003 COc1cc(\C=C\2/SC(=O)NC2=O)ccc1Oc3ccc(cc3Br)C#N 4976 2 1779568 predicted 4.36331123435037 2.79464795668728 inhibitor molregno 1779568 Brc1ccc(cc1)N2C(=S)NC(=O)\C(=C\c3ccc4OCOc4c3)\C2=O 4640 5 1626967 predicted 3 5.07964706415327 enhancer molregno 1626967 FC(F)Oc1ccc(cc1)c2nnc3cncc(Nc4ccc(Cl)c(Cl)c4)n23 9522 2 461407 predicted 3.01122488115812 5.16074060983267 enhancer molregno 461407 CC(=O)C1=C(Nc2cccc(c2)C(F)(F)F)Nc3c(Cl)c(Cl)ccc3C1=O 3685 2 472388 predicted 4.43301658426316 3.48946197380672 inhibitor molregno 472388 OC(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1 3403 2 383462 predicted 4.67048039243168 2.32777686382339 inhibitor molregno 383462 OC(=O)CN1C(=S)S\C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)\C1=O 2396 2 1521392 predicted 4.32951571253687 2.83861753144079 inhibitor molregno 1521392 OC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc3cncc(Cl)c3 2916 2 2033819 predicted 5.16125 3.15116261419527 inhibitor molregno 2033819 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccsc24 11134 2 2033701 predicted 5.16125 3.15116261419527 inhibitor molregno 2033701 OC(=O)c1ccc2c(c1)nc(Nc3ccc(Cl)cc3)c4ccsc24 11134 2 1588804 predicted 5.13258460049193 3.90044092721245 inhibitor molregno 1588804 OC(=O)C(=O)CC(=O)c1ccc2c(ccc3cc(Cl)ccc23)c1 2882 6 1588805 predicted 5.01640735876377 3.90444555376222 inhibitor molregno 1588805 OC(=O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc23)c1 2882 6 1588807 predicted 5.82964805086087 3.87641316791385 inhibitor molregno 1588807 OC(=O)C(=O)CC(=O)c1ccc2ccc3c(Cl)cccc3c2c1 2882 2 1588806 predicted 5.82964805086087 3.87641316791385 inhibitor molregno 1588806 OC(=O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc23)c1 2882 2 96393 predicted 4.32429024722506 3.32152338053982 inhibitor molregno 96393 Fc1ccc2N3C(=O)C(C(=O)Nc4nncs4)c5cccc(Cc2c1)c35 1411 5 1588800 predicted 5.82964805086087 3.58039773786784 inhibitor molregno 1588800 OC(=O)C(=O)CC(=O)c1ccc2ccc3c(F)cccc3c2c1 2882 2 1588801 predicted 5.82964805086087 3.58039773786784 inhibitor molregno 1588801 OC(=O)C(=O)CC(=O)c1ccc2c(ccc3c(F)cccc23)c1 2882 2 1588802 predicted 5.82964805086087 3.05794935775408 inhibitor molregno 1588802 OC(=O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1F 2882 2 875647 actual 8.062 2.00043451177402 inhibitor molregno 875647 OC(=O)c1ccc(cc1)N2C(=S)S\C(=C/c3nc4ccccc4[nH]3)\C2=O 4642 12 849768 actual 5.481 2.00043451177402 inhibitor molregno 849768 OC(=O)c1cccc(c1)N2C(=S)S\C(=C/c3nc4ccccc4[nH]3)\C2=O 4642 9 1271347 predicted 4.30014506860069 3.51634602642896 inhibitor molregno 1271347 N#C\C(=C/c1ccc(s1)c2occc2)\c3nc4ccccc4[nH]3 3364 2 1978303 predicted 4.55151342910371 2.57574131708312 inhibitor molregno 1978303 Cc1nc(cs1)C#Cc2cncc(c2)c3cccc(c3)C#N 11076 2 986038 predicted 4.64791203453757 4.39137080292855 inhibitor molregno 986038 CC(=O)O.Oc1[nH]c2ccccc2c1N=Nc3ncnc4c3oc5ccccc45 5742 5 1024617 actual 3 5.01737409606942 enhancer molregno 1024617 Nc1c(C#N)c2nc3ccccc3nc2n1c4cccc(c4)C(=O)O 4922 18 2049336 predicted 5.3955 4.98305538295064 both molregno 2049336 c1cnc2ccc(cc2c1)c3ccc4nnc(c5cscn5)n4c3 11340 2 24330 predicted 4.46496968632009 3.95762597146695 inhibitor molregno 24330 OC(=O)CC1=NN(Cc2nc3ccccc3s2)C(=O)c4ccc(Br)cc14 871 2 24193 predicted 4.46496968632009 3.95762597146695 inhibitor molregno 24193 OC(=O)CC1=NN(Cc2nc3ccccc3s2)C(=O)c4cc(Br)ccc14 871 3 24141 predicted 4.46496968632009 3.75324406557953 inhibitor molregno 24141 OC(=O)CC1=NN(Cc2nc3ccc(Br)cc3s2)C(=O)c4ccccc14 871 3 24149 predicted 4.46496968632009 3.75324406557953 inhibitor molregno 24149 OC(=O)CC1=NN(Cc2nc3cccc(Br)c3s2)C(=O)c4ccccc14 871 3 867400 actual 3 8.99995656838041 enhancer molregno 867400 [O-][N+](=O)c1cnn(Cc2oc(cc2)C(=O)Nc3ccc(Br)c4cccnc34)c1 6188 13 1688922 predicted 4.36961269981448 2.70318326849354 inhibitor molregno 1688922 OC(=O)c1cc(N\N=C\c2oc(cc2)c3ccc(F)cc3)ccc1Cl 5884 19 1144352 predicted 3.28204793904844 5.00459864715451 enhancer molregno 1144352 ON1CCc2c(ncc3c2ccn3Cc4ccc(F)c(Cl)c4C#N)C1=O 7475 4 998057 predicted 5.08791026640342 3.30718310564219 inhibitor molregno 998057 Cc1ccc[n+](c1)\C(=C/[C-](C#N)C#N)\C(=O)c2ccc(Cl)cc2 6409 2 434884 predicted 4.32928556662677 2.78994214896586 inhibitor molregno 434884 Cc1cc(on1)C2=C(c3ccncc3)c4cc(Cl)ccc4NC2=O 3228 2 1570737 predicted 4.81571968632008 2.00043451177402 inhibitor molregno 1570737 OC(=O)c1cccc2nc(Nc3cccc(Cl)c3)c4cccn4c12 8377 4 1570735 predicted 4.81 2.00043451177402 inhibitor molregno 1570735 OC(=O)c1ccc2nc(Nc3cccc(Cl)c3)c4cccn4c2c1 8377 9 1570733 predicted 4.453425 2.00043451177402 inhibitor molregno 1570733 OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4cccn24 8377 9 1818436 predicted 3.29838356567135 5.09122940110315 enhancer molregno 1818436 Clc1cccc(c1)S(=O)(=O)Cc2nc(C3=CNC(=O)C=C3)c4sccc4n2 9843 2 1678591 actual 5.276 2.00043451177402 inhibitor molregno 1678591 Sc1nnc(c2ccccn2)n1\N=C\c3oc(cc3)c4ccccc4Cl 4795 22 1820185 predicted 4.38000781693193 3.253581577854 inhibitor molregno 1820185 Nc1n[nH]c2nc(cnc12)c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3 2427 2 345005 predicted 3.18660179614024 5.26513551503738 enhancer molregno 345005 Clc1ccc2NC(=O)[C@]3(C[C@@H]3c4oc5ccccc5c4)c2c1 2653 3 344664 predicted 3 6.32618256792733 enhancer molregno 344664 Clc1ccc2NC(=O)[C@]3(C[C@@H]3c4cc5ccccc5s4)c2c1 2653 3 2069871 predicted 4.30766808333535 2.58167313193579 inhibitor molregno 2069871 Oc1ccc(cc1C(=O)N\N=C\c2cccs2)c3ccc(F)cc3F 4704 2 154369 predicted 3.73575066962833 5.19781569962843 enhancer molregno 154369 OC(=O)C1=CN(C2CC2)c3c(F)c(c(F)cc3C1=O)c4ccncc4 125 3 1783460 predicted 3.40694569555725 6.47190649722898 enhancer molregno 1783460 NC1=Nc2[nH]c(c3ccc(F)cc3)c(c4ccc(F)cc4)c2C(=O)N1 3279 2 233064 predicted 4.49742535286702 2.47608325976181 inhibitor molregno 233064 NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1 921 4 232414 predicted 4.49742535286702 2.47608325976181 inhibitor molregno 232414 NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1 921 4 1589769 predicted 4.40594857127575 3.17538872157006 inhibitor molregno 1589769 OC1=CC(=C(NC1=O)c2ccc(cc2)c3nnn[nH]3)c4ccc(F)cc4 9381 3 1589771 predicted 4.41126869017498 3.54101684584369 inhibitor molregno 1589771 OC1=CC(=C(NC1=O)c2ccc(F)cc2)c3ccc(cc3)c4nnn[nH]4 9381 3 2080133 predicted 4.57800033481416 3.66247495831471 inhibitor molregno 2080133 N#Cc1cnc(cc1c2ccccc2)c3ccccc3 1522 2 180932 predicted 3.18203864713757 5.2086576889689 enhancer molregno 180932 O=C(Nc1ccc2cc(ccc2c1)C#N)c3ccccc3 2046 6 1214840 predicted 5.09325 2.65463223458503 inhibitor molregno 1214840 o1nc(cc1c2ccccc2)c3cc(on3)c4ccccc4 7871 3 425299 predicted 3.37016816203658 6.18446231238461 enhancer drug EUDISTOMIN Y1 Oc1ccc(cc1)C(=O)c2nccc3c4ccccc4[nH]c23 3282 3 876222 predicted 4.38879609963801 2.3254403510955 inhibitor molregno 876222 OC(=O)CSc1nc(nc2c1oc3ccccc23)c4ccccc4 6436 5 922372 actual 3 5.19426522798427 enhancer molregno 922372 NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1 4820 22 893769 actual 3 5 enhancer molregno 893769 NC1=C(C#N)C(c2cccnc2)c3ccc4cccnc4c3O1 2528 31 388003 predicted 5.2133459819566 2.93974375229773 inhibitor molregno 388003 Oc1cccc(c1)c2nc3nc(O)nc(O)c3nc2c4cccc(O)c4 2940 2 1963737 predicted 4.47151559505267 3.01998113332439 inhibitor molregno 1963737 [O-][N+](=O)c1ccc2oc(cc2c1)c3csc(NC(=O)Nc4ccccc4)n3 10830 3 1066962 predicted 3.10614805086087 5.28375285686011 enhancer molregno 1066962 [O-][N+](=O)c1cc(c([N]N(c2ccccc2)c3ccccc3)c(c1)[N+](=O)[O-])[N+](=O)[O-] 7148 2 1610626 predicted 3.22486847755365 5.32730014710857 enhancer molregno 1610626 NN1C(=O)C(=C(C1=O)c2n[nH]c3ncccc23)c4c[nH]c5ccccc45 9434 2 1479275 predicted 3 5.18248173345392 enhancer molregno 1479275 COc1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N 3867 2 318908 predicted 4.34275402768622 2.67474531912151 inhibitor molregno 318908 Oc1c2ccccc2c(O)c3c([nH]nc13)C(=O)NNc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-] 2474 2 251120 predicted 3.09680403582007 6.56077276046498 enhancer molregno 251120 OC1(C=CC(=O)c2ccccc12)c3cc4ccccc4s3 1774 2 378793 predicted 4.42812631239412 3.94350099203902 inhibitor molregno 378793 OC(=O)C(=O)CC(=O)c1c2ccccc2cc3ccccc13 2882 2 378790 predicted 4.42812631239412 3.94350099203902 inhibitor molregno 378790 OC(=O)C(=O)CC(=O)c1ccc2c(ccc3ccccc23)c1 2882 5 378789 predicted 4.39581627230207 3.80828920864938 inhibitor molregno 378789 OC(=O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1 2882 4 378792 predicted 5.23689805086087 3.58039773786784 inhibitor molregno 378792 OC(=O)C(=O)CC(=O)c1ccc2cc3ccccc3cc2c1 2882 2 378791 predicted 4.42812631239412 3.94350099203902 inhibitor molregno 378791 OC(=O)C(=O)CC(=O)c1cc2ccccc2c3ccccc13 2882 2 510973 predicted 3.1023033131186 5.04642892706212 enhancer molregno 510973 OC(=O)\C=C\c1ccc(O)c2OC3C(C(=O)c4cc(O)c(O)cc34)c12 1383 4 385164 predicted 4.37522607183606 2.5814264164423 inhibitor drug NORSTICTIC ACID Cc1cc(O)c(C=O)c2Oc3c(OC(=O)c12)c(C)c(O)c4C(=O)OC(O)c34 1850 18 1319598 predicted 4.4315 2.78275799929776 inhibitor molregno 1319598 OC(=O)C(F)(F)F.BrC1=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C(Br)C1=O 447 65 442958 predicted 4.30809482758621 2.84232002443928 inhibitor drug DISCORHABDIN C BrC1=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C(Br)C1=O 447 12 2000213 predicted 4.47261196353287 2.95419656866369 inhibitor molregno 2000213 NCc1ccc(cc1)c2c(O)cc(Br)c3NC(=O)c4sccc4c23 11095 2 1794642 predicted 4.33830927771128 2.51176525647068 inhibitor molregno 1794642 NS(=O)(=O)c1ccc(cc1)n2cc(c3ccc(Br)cc3)c4C(=S)NC(=S)Nc24 9973 6 1618849 predicted 3.77222718523608 5.02939532111843 enhancer molregno 1618849 Nc1ccc(OCc2cn(nn2)C3=CC(=O)Oc4ccc(Br)cc34)cc1 9481 4 342627 predicted 4.37765966559746 2.90267717461856 inhibitor molregno 342627 OC(=O)c1ccc2Oc3ncnc(Nc4cccc(Br)c4)c3NCc2c1 2632 2 1337151 predicted 4.46692464347437 3.00891996359915 inhibitor molregno 1337151 OC(=O)[C@H]1O[C@@H]1C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2 4243 2 1949269 predicted 3.11210684426895 5.25622307837838 enhancer molregno 1949269 Clc1ccc(NC(=O)Nc2ccc(cc2)c3cccnc3)c(Cl)c1 10759 4 1949271 predicted 3.31345597173032 5.33148057729437 enhancer molregno 1949271 Clc1ccc(NC(=O)Nc2ccc(cc2)c3cccnc3)cc1Cl 10759 4 1297608 actual 3 5.72015930340596 enhancer molregno 1297608 CC(=O)\C(=N/Nc1ccc(Cl)cc1Cl)\Sc2cccc3cccnc23 4800 26 960264 actual 3 5.10473535052001 enhancer molregno 960264 COC(=O)C1=CN(N(C)c2ncc(cc2Cl)C(F)(F)F)C(=O)c3ccccc13 4900 7 1203823 predicted 4.32062046213847 2.96215667226327 inhibitor molregno 1203823 OC(c1ccc(Cl)cc1)(c2cccnc2)c3ccccc3F 7732 2 1204076 predicted 4.31965567043806 2.96966973236779 inhibitor molregno 1204076 OC(c1ccc(Cl)cc1)(c2cccnc2)c3cccc(F)c3 7734 2 1203798 predicted 4.29555238172355 2.81004471934998 inhibitor molregno 1203798 OC(c1cccnc1)(c2cccc(F)c2)c3ccccc3Cl 7732 2 596468 predicted 3.07887048930595 5.25670144180451 enhancer molregno 596468 Clc1ccc(Nc2ncc3CC(=O)Nc4ccccc4c3n2)cc1 4239 2 1276055 predicted 3.04683174187698 5.07443277896841 enhancer molregno 1276055 Clc1ccc2c(NC(=O)Cc3cnc(Nc4ccccc4)nc23)c1 4239 2 596540 predicted 3.03939432979445 5.08387291937948 enhancer molregno 596540 Clc1ccccc1Nc2ncc3CC(=O)Nc4ccccc4c3n2 4239 2 1321555 predicted 4.40295437169754 2.09577176093707 inhibitor molregno 1321555 OC(=O)c1ccccc1NC(=O)C(=O)N\N=C\C(=C\c2ccc(cc2)[N+](=O)[O-])\Cl 5743 23 1957832 predicted 4.40421968632009 2.59350099133633 inhibitor molregno 1957832 COc1ccc(cc1)c2ccncc2c3cc(F)c(O)c(F)c3 10799 2 1070546 predicted 4.32833446666828 2.71842494587024 inhibitor molregno 1070546 COc1ccc(cc1)C(=O)c2ccn(c2)c3cc(F)c(O)c(F)c3 7160 2 1070547 predicted 4.32833446666828 2.71842494587024 inhibitor molregno 1070547 COc1cccc(c1)C(=O)c2ccn(c2)c3cc(F)c(O)c(F)c3 7160 2 2009573 predicted 4.37079061735003 2.39399355260225 inhibitor molregno 2009573 Cc1onc(c1COc2cc(c(cn2)C(=O)O)C(F)(F)F)c3ccccc3 10972 2 1224147 actual 3 8.99995656838041 enhancer molregno 1224147 CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3 7776 2 552130 predicted 3 5.02656789651566 enhancer molregno 552130 Cl.Fc1ccc(\C=N\OC(Cn2ccnc2)c3ccc(F)cc3F)c(F)c1 34 3 71312 predicted 3.14180994733961 5.96290898553952 enhancer molregno 71312 C[C@H]1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2c4ccncc4 2040 3 1783459 predicted 3.09057052065228 5.36183562702528 enhancer molregno 1783459 NC1=Nc2[nH]c(c3ccc(F)cc3)c(c4ccccc4)c2C(=O)N1 3279 2 1831389 predicted 4.37947465807688 3.45629767056421 inhibitor molregno 1831389 Fc1ccc(cc1)N2C=Cc3nc(COc4cccnc4)cn3C2=O 10006 2 1584151 predicted 4.66275 3.54223838909663 inhibitor molregno 1584151 Cc1cc[n+](cc1)[C-](C=C(C#N)C#N)C(=O)c2ccccc2 9356 3 1338837 predicted 3 5.22338986681872 enhancer molregno 1338837 Oc1ccc2c(ccnc2c1)c3cnn(c3)c4ccccc4 8498 2 866069 actual 3 5.32735893438633 enhancer molregno 866069 Cc1ccccc1Cn2nnc3C(=O)c4ccccc4C(=O)c23 5227 15 1968508 predicted 3.06891139189877 5.02643669073872 enhancer molregno 1968508 Cc1ccc(Cn2nnc3C(=O)c4ccccc4C(=O)c23)cc1 5227 3 961539 actual 3 5 enhancer molregno 961539 COC(=O)c1nnn(c2cccc(c2)C#C)c1c3ccccc3 6889 6 1634213 actual 5.451 2.00043451177402 inhibitor molregno 1634213 Oc1cc(nc2NN(C(=O)c12)c3ccccc3)c4ccccc4 1868 13 1443583 predicted 3.17456752341442 5.00512507011667 enhancer molregno 1443583 ON1C(=O)C=C(C=C1c2cnc3[nH]ccc3c2)c4ccccc4 8867 2 245257 predicted 3.54814481698919 5.93010744312054 enhancer molregno 245257 O=C(OCc1cccnc1)c2cc3c(c[nH]2)nc4ccccc34 1927 16 118673 predicted 3.10185660819665 7.25007605422882 enhancer molregno 118673 CCC(=O)Nc1ccc2N3C(=O)c4ccccc4N=C3C(=O)c2c1 493 8 845879 predicted 4.36959269155411 2.771803193069 inhibitor molregno 845879 Cc1c(O)ccc(c1O)c2[nH]nc(C(=O)O)c2c3nc4ccccc4s3 5359 11 814130 actual 6.295 2.00043451177402 inhibitor molregno 814130 [O-][N+](=O)c1ccccc1c2oc(\C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc2 4046 26 619368 predicted 3.11334267681903 5.06079200370774 enhancer molregno 619368 COc1cc(\C=C/2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)ccc1O 2600 2 388004 predicted 5.104 2.89812833263705 inhibitor molregno 388004 Nc1nc(O)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4 2940 2 1793558 predicted 4.38893785492941 3.25350876982514 inhibitor molregno 1793558 COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)c3c[nH]c4ccc(cc34)C#N 8504 2 1678803 actual 4.965 2.00043451177402 inhibitor molregno 1678803 Sc1nnc(c2ccccn2)n1\N=C\c3cccc4ccccc34 5560 19 1288350 predicted 4.310299039028 3.18629906590948 inhibitor molregno 1288350 Oc1cc2cc([nH]c2c3ccccc13)c4ccccc4 3335 2 2092907 predicted 3.15278491229497 5.03189143123737 enhancer molregno 2092907 C=C1C(c2ccccc2)C3(OC1=O)C(=O)Nc4ccccc34 11649 2 1302150 predicted 4.40493694123054 2.61887146848698 inhibitor molregno 1302150 O=C1Nc2ccccc2SC1C3OC(=CC3=O)c4ccccc4 8358 2 1098069 actual 5.467 2.00043451177402 inhibitor molregno 1098069 OC(=O)c1cc(O)ccc1NC(=O)c2cccc3ccccc23 1879 5 1006437 actual 5.649 2.00043451177402 inhibitor molregno 1006437 Oc1ccc(NC(=O)c2oc(cc2)C(=O)c3ccccc3)cc1 5002 19 235932 predicted 4.48477733984431 3.69963697021893 inhibitor molregno 235932 OC(=O)c1cccc2ccc(\C=C\c3ccc(O)c(O)c3)nc12 959 3 287723 predicted 4.50409797677964 2.97228963816837 inhibitor molregno 287723 OC(=O)C(Oc1cc(OCc2ccsc2)ccc1C#N)c3occc3 1308 2 836307 predicted 6.681 2.00043451177402 inhibitor molregno 836307 OC(=O)C(N1C(=S)S\C(=C\c2ccc(O)c(O)c2)\C1=O)c3ccccc3 4670 36 1008190 actual 3 5.32735893438633 enhancer molregno 1008190 CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4OCOc4c3 5187 4 968651 predicted 5.428 2.00043451177402 inhibitor molregno 968651 COc1cc(\C=C/2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c3occc3 2396 11 426284 predicted 3.8999418038272 5.65071956857664 enhancer molregno 426284 OC(=O)CCN1C(=O)S\C(=C/c2ccc(s2)c3ccc(O)c(c3)C(=O)O)\C1=O 3304 2 426331 predicted 3.00571968632008 5.07695729034199 enhancer molregno 426331 OC(=O)CCN1C(=O)S\C(=C/c2oc(cc2)c3ccc(O)c(c3)C(=O)O)\C1=O 3304 2 46252 predicted 4.787531616237 3.62011112598933 inhibitor molregno 46252 O=C1C(Sc2ccccc2n3cccc13)c4ccccc4 1213 3 412416 predicted 4.53375 2.48649691334699 inhibitor molregno 412416 CC(C)c1cc(Oc2c(Br)cc3oc(cc3c2Br)C(=O)O)ccc1O 2622 3 845346 actual 3 5.15806815492241 enhancer molregno 845346 Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc3ccccc3Cl)n1 5866 10 892543 predicted 4.70004437500458 2.73250994944186 inhibitor molregno 892543 OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3ccc(Cl)cc3Cl 6526 6 633796 predicted 4.38050922386664 2.49099553994558 inhibitor molregno 633796 OC(=O)C[C@@H]1[C@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 4388 2 633794 predicted 4.34332061342867 2.56466530681095 inhibitor molregno 633794 OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 4388 9 1680462 actual 6.042 2.00043451177402 inhibitor molregno 1680462 Cc1nn(c(Cl)c1\C=N\Nc2ccc(Cl)c(c2)C(=O)O)c3ccccc3 4994 26 2022835 predicted 4.6565 3.32019610316646 inhibitor molregno 2022835 [O-][n+]1cc2cc(NC(=O)C3CC3)ncc2cc1c4ccccc4Cl 10999 2 2021052 predicted 3 5.50019554007722 enhancer molregno 2021052 OC(=O)CC(NC(=O)c1ccc2cnccc2n1)c3ccccc3Cl 11132 2 916428 predicted 3.01779837453751 5.18422296607012 enhancer molregno 916428 Clc1ccccc1c2nsc(SCC(=O)NCc3ccc4OCOc4c3)n2 6443 3 898907 predicted 4.38041499269446 2.14915712648264 inhibitor molregno 898907 COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccc(C)c(Cl)c3)cc(c1O)[N+](=O)[O-] 4883 19 1746406 predicted 4.30880618672172 3.52440215609594 inhibitor molregno 1746406 Cl.Nc1nc(c[nH]1)c2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2 1813 2 1746397 predicted 4.31440355534571 3.65764252869136 inhibitor molregno 1746397 Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c2 1813 4 181061 predicted 4.44239513816703 3.03648355592064 inhibitor molregno 181061 COc1ccc(cc1c2ccc3c(Cl)cnc(N=C(N)N)c3c2)C#N 2291 4 437328 predicted 4.35806198336642 2.33518605624424 inhibitor molregno 437328 [Na+].[O-]C(=O)c1cnc(Cc2cc(Cl)ccc2OCc3ccccc3)s1 3214 2 437380 predicted 4.54588867192686 2.48274705536372 inhibitor molregno 437380 [Na+].[O-]C(=O)c1coc(Cc2cc(Cl)ccc2OCc3ccccc3)n1 3215 2 21758 predicted 3.40748621306294 5.07060343598665 enhancer molregno 21758 CC1(O)OC(=O)C(=C1c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3 821 2 1845813 predicted 3.01983114514736 6.37717569086816 enhancer molregno 1845813 FC(F)(F)CN(Cc1occc1)C(=O)CSc2oc(nn2)c3ccc4OCOc4c3 10093 4 2014008 predicted 3.24681683199833 5.27885754657011 enhancer molregno 2014008 NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)[N+]#[C-])ccc2F 10917 2 2014009 predicted 3.24681683199833 5.27885754657011 enhancer molregno 2014009 NC1=N[C@@](CF)([C@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)[N+]#[C-])ccc2F 10917 2 2089123 predicted 4.967 2.66640331590288 inhibitor molregno 2089123 Cc1cccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c1 11610 2 2089122 predicted 4.967 2.66640331590288 inhibitor molregno 2089122 Cc1ccccc1\C=N\NC(=O)c2cnc3c(F)cccc3c2O 11610 2 2030590 predicted 3.37910927023522 6.63183285223209 enhancer molregno 2030590 Nc1ncc(cn1)c2ccc(cc2F)c3ccccc3OCC(=O)O 11218 2 1746396 predicted 5.17265906174536 3.14933896589267 inhibitor molregno 1746396 Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2 1813 3 968107 actual 5.414 2.00043451177402 inhibitor molregno 968107 Fc1ccc(CSc2nnc(c3cnccn3)n2Cc4occc4)cc1 6372 9 836352 actual 3 5.10473535052001 enhancer molregno 836352 Cc1ccccc1CN2C=Nc3c(oc4ccccc34)C2=O 6232 6 2092784 predicted 4.47994976231624 3.42341492012869 inhibitor molregno 2092784 COc1ccc2c(c1)nc(c3ccc(O)cc3)c4cccn24 11647 2 655624 predicted 4.46025 3.19270259162493 inhibitor molregno 655624 NCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O 9075 3 1308431 predicted 4.28174598175847 2.89417648910843 inhibitor molregno 1308431 Oc1ccc2NC(NC(=O)c2c1)c3cccc4ccccc34 7247 2 1678832 predicted 4.57708241059523 2.45277005269855 inhibitor molregno 1678832 OC(=O)c1cccc(N\N=C\c2cccc3ccccc23)c1 5886 18 1791970 predicted 3.19490412637294 5.18391635405659 enhancer molregno 1791970 Cc1oc(cc1)c2nc3ccccc3n2S(=O)(=O)c4ccccc4 9913 2 128697 predicted 5.19656714551855 3.18639954273123 inhibitor molregno 128697 CC(=O)c1cccc(NC(=O)C2=Cc3ccc(O)c(O)c3OC2=N)c1 654 5 647068 predicted 4.31946596328168 2.76773486586586 inhibitor molregno 647068 Cc1ccc(COc2ccc(cc2[N+](=O)[O-])c3onc(c3)C(=O)O)cc1 3865 2 238870 predicted 3.02122961017217 5.19884554985021 enhancer molregno 238870 CC1=C(C)c2ccc(OCc3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])cc2OC1=O 428 3 740079 actual 3 5.45425837176016 enhancer molregno 740079 COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC(=O)NC(=O)c2ccccc2 6925 3 852810 predicted 4.54209014603202 2.58598555456075 inhibitor molregno 852810 O=C1CSC(N1c2ccc3ccccc3c2)c4ccccn4 3739 4 957560 predicted 3.03968320580582 4.98004362898069 enhancer molregno 957560 COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1 5322 31 461144 predicted 3.03637597127143 5.35753436861846 enhancer molregno 461144 N#Cc1cccc(c1)c2cncnc2NCc3ccccc3 3683 6 742393 predicted 3.02718915353165 5.11860583461136 enhancer molregno 742393 N#Cc1cccc(c1)c2nccc(NCc3ccccc3)n2 5209 9 1603551 predicted 4.29313568406112 2.22841047304278 inhibitor molregno 1603551 N(c1ccc(Oc2ccccn2)cc1)c3nc4ccccc4[nH]3 5205 2 929209 predicted 3.15942615279712 5.18558420501398 enhancer molregno 929209 COc1cccc(c1)c2cc(c3cccnc3)c(C#N)c(N)n2 5460 3 1845833 predicted 5.08975 2.40792725975843 inhibitor molregno 1845833 N#Cc1nc(oc1NCc2cccnc2)C=Cc3ccccc3 10094 5 95533 predicted 3.56188977306195 6.29393619587157 enhancer molregno 95533 NC(=N)c1ccc(cc1)c2oc(cc2)c3nc4ccccc4[nH]3 684 2 183733 predicted 3.08378147643132 5.99251394760437 enhancer molregno 183733 O=C(Nc1ccccc1)Nc2ccc3c(c[nH]c3c2)c4ocnc4 455 3 2094842 predicted 3.15463956473661 5.09047350032544 enhancer molregno 2094842 Cc1c(C(=O)CSc2nc3ccccc3[nH]2)[n+]([O-])c4ccccc4[n+]1[O-] 11677 2 1469871 predicted 3.06288152056542 4.99791418198751 enhancer molregno 1469871 NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(O)cc(O)nc24 8907 2 383838 predicted 3.21560103994922 5.24406675297891 enhancer molregno 383838 Nc1nccc2scc(c3ccc(NC(=O)Nc4cccs4)cc3)c12 2909 2 1750734 predicted 3.00778427072505 5.0809451923787 enhancer molregno 1750734 Nc1nc(N)c2cc(Sc3cccc4ccccc34)ccc2n1 709 5 1312 predicted 3.01458673803369 5.0848259261517 enhancer molregno 1312 Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1 709 7 529823 predicted 3.07175992517007 5.3556563573337 enhancer molregno 529823 Nc1nc(N)c2c(ccc3c2ccn3Cc4ccc(cc4)C#N)n1 3944 8 388015 predicted 4.827 3.04683937459208 inhibitor molregno 388015 Nc1nc(N)c2nc(c3ccc(O)cc3)c(nc2n1)c4ccc(O)cc4 2943 2 387990 predicted 4.827 2.71826883150629 inhibitor drug TG100-115 Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4 2940 383 1836182 predicted 4.3827353124672 2.80122934326551 inhibitor molregno 1836182 Nc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1 4805 2 351441 predicted 3 5.62597254724723 enhancer molregno 351441 COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(c4N=C3NC(=O)C)[N+](=O)[O-] 2716 2 1688324 actual 3 5.15806815492241 enhancer molregno 1688324 Sc1nnc(c2cc([nH]n2)c3ccccc3)n1\N=C\C=C\c4occc4 5323 28 246391 predicted 4.91108094231599 3.95216460069701 inhibitor molregno 246391 OC(=O)C(OC(=O)c1ccc(O)c(O)c1)C(OC(=O)c2ccc(O)c(O)c2)C(=O)O 1725 2 891871 actual 3 5.12240640009291 enhancer molregno 891871 Cc1ccccc1C(=O)Oc2ccc3ccc(O)cc3c2 5748 16 970307 actual 3 4.98262590393058 enhancer molregno 970307 COc1cccc(c1)C(=O)Oc2ccc3ccc(O)cc3c2 5748 13 1789513 predicted 5.14588268362029 2.00043451177402 inhibitor molregno 1789513 OC(=O)Cc1cc(ccc1O)c2ccc3cc(O)ccc3c2 9971 3 350042 predicted 4.631 3.55977417173078 inhibitor molregno 350042 OC(=O)C(=O)CC(=O)CC(=O)c1ccc(cc1)c2ccccc2 2681 2 1794095 predicted 4.6160259148019 2.79047286807513 inhibitor molregno 1794095 CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12 3836 2 289191 predicted 5.2005 3.01548127207426 inhibitor molregno 289191 Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(C)c3OC(=O)c12 1808 2 340706 predicted 5.57164805086087 2.99782765804366 inhibitor molregno 340706 CC(C)c1cc(Oc2c(Br)cc3[nH]c(cc3c2Br)C(=O)O)ccc1O 2622 3 476416 predicted 3.11880927771128 5.36436423377044 enhancer molregno 476416 Fc1ccc(CCN2C=NC3C(Nc4ccc(Br)cc34)C2=O)cc1 3428 2 361430 predicted 4.29107397923405 3.13354976322271 inhibitor molregno 361430 CC[C@@H]1OC(=C2[C@@H](C3=C(CCOC3=O)N=C12)c4ccc(F)c(Br)c4)O 2771 3 361438 predicted 4.29107397923405 3.13354976322271 inhibitor molregno 361438 CC[C@H]1OC(=C2[C@@H](C3=C(CCOC3=O)N=C12)c4ccc(F)c(Br)c4)O 2771 3 810272 predicted 3.05945032300953 5.83690770603869 enhancer molregno 810272 Cl.Brc1ccc(NC(c2ccccc2)c3ccncc3)cc1 5791 5 856299 actual 3 5.82557590031178 enhancer molregno 856299 COc1ccc(cc1Br)C2Nc3cccc4cccc(N2)c34 6747 15 793462 actual 3 5.41017446508905 enhancer molregno 793462 Brc1ccc(cc1)C2NC(=O)NC3=C2CCc4ccccc34 5130 22 987365 actual 5.158 2.00043451177402 inhibitor molregno 987365 OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3ccccc3Br 6526 7 1262623 predicted 4.43197957359667 2.93783795486667 inhibitor molregno 1262623 OC(=O)[C@@H]1Cc2c(CN1S(=O)(=O)c3ccc(Br)cc3)[nH]c4ccccc24 7938 5 1262837 predicted 4.43197957359667 2.93783795486667 inhibitor molregno 1262837 OC(=O)[C@H]1Cc2c(CN1S(=O)(=O)c3ccc(Br)cc3)[nH]c4ccccc24 7938 5 1025733 predicted 3.10614805086087 5.09313917404602 enhancer molregno 1025733 Cc1ccc(NC(=O)Cn2c(nc3ccccc23)c4nonc4N)c(Br)c1 6875 2 1448565 predicted 4.51360717701035 3.9513307295829 inhibitor molregno 1448565 CN1[C@@H](CN(C1=O)c2cccnc2Cl)C(=O)NCc3cccc(c3Cl)C(F)(F)F 8872 2 1102097 actual 3 5.10473535052001 enhancer molregno 1102097 NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-] 4778 10 340737 predicted 4.4347918580429 2.7788706362572 inhibitor molregno 340737 CC(C)c1cc(Oc2c(Cl)cc3[nH]c(cc3c2Cl)C(=O)O)ccc1O 2622 3 52874 predicted 3.00507391979237 5.41872598789069 enhancer chemblDrug ECONAZOLE Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 34 82 694824 predicted 3 5.36281986344159 enhancer molregno 694824 Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 34 15 311994 predicted 3.18753063169585 5.39066192988776 enhancer molregno 311994 Clc1ccc(cc1)C(CCn2ccnc2)Oc3ccc(Cl)cc3Cl 2428 6 137481 predicted 3.02335281217516 5.52113174317091 enhancer molregno 137481 Clc1ccc(cc1)C(OCCn2ccnc2)c3ccc(Cl)cc3Cl 1827 2 449553 predicted 3.18753063169585 5.39066192988776 enhancer molregno 449553 Clc1ccc(cc1)C(CCn2ccnc2)Oc3cc(Cl)cc(Cl)c3 2428 4 449552 predicted 3.18753063169585 5.39066192988776 enhancer molregno 449552 Clc1ccc(cc1)C(CCn2ccnc2)Oc3c(Cl)cccc3Cl 2428 3 967378 actual 3 5.60205999132796 enhancer molregno 967378 COc1ccc(\C=C\C(=O)Nc2cc(ccc2Cl)C(F)(F)F)cc1OC 5444 14 1208335 predicted 3.19487020468935 5.2220212725327 enhancer molregno 1208335 CN(C(=O)CCc1onc(n1)c2ccccc2F)c3ccc(Cl)cc3 7781 2 1348431 predicted 4.76675 3.48259508547947 inhibitor molregno 1348431 Nc1ncc(cc1c2cccc(CO)c2)c3ccc(Cl)cc3 8556 2 908614 actual 3 8.99995656838041 enhancer molregno 908614 OC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Cl)c(c3)C(=O)O 393 5 1739226 predicted 4.61177492958332 2.9135187855493 inhibitor molregno 1739226 Cc1cc(Nc2ccc(C)c(Cl)c2)c3c(ccc4nc[nH]c34)n1 5665 2 1739227 predicted 4.61177492958332 2.92062687794808 inhibitor molregno 1739227 Cc1cc(Nc2ccc(Cl)cc2C)c3c(ccc4nc[nH]c34)n1 5665 2 331391 predicted 4.47482787294513 2.86167944470647 inhibitor molregno 331391 Cc1cn2N=C(c3ccc(N)cc3)c4cc(Cl)ccc4Cc2n1 2561 2 191238 predicted 4.34929315557082 3.23437089914193 inhibitor molregno 191238 CCn1c2ccccc2c3nnc(N)c(c4ccccc4Cl)c13 775 2 1477644 predicted 3.23809711058838 5.34827773780634 enhancer molregno 1477644 CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccc(Cl)cc4 8934 2 1961269 predicted 4.28315268215712 2.67590308731462 inhibitor molregno 1961269 COCCN1C(=O)Oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc12 10819 2 936771 actual 3 5.12240640009291 enhancer molregno 936771 NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-] 4778 10 458817 predicted 4.30158854060775 2.46103701383467 inhibitor molregno 458817 Sc1oc(COC(Cn2nnc(n2)c3ccccc3)c4ccc(Cl)cc4)nn1 3760 5 737705 predicted 3.05204548644157 5.65287343617002 enhancer molregno 737705 CCC1=NN2C(=NC(=O)\C(=C/c3c(C)nn(c3Cl)c4ccccc4)\C2=N)S1 5123 9 515064 predicted 3.2258412991857 5.24382800261307 enhancer molregno 515064 Oc1cc(CC=C)c2OC(CC(=O)c2c1)c3ccc(Cl)cc3 1306 2 515061 predicted 3.2258412991857 5.16199203763392 enhancer molregno 515061 Oc1ccc2C(=O)CC(Oc2c1CC=C)c3ccc(Cl)cc3 1306 2 145552 predicted 4.50536200285896 2.49594999779782 inhibitor molregno 145552 OC1=C(CCCOc2cccc(Cl)c2)C(=O)Oc3ccccc13 317 2 1608390 predicted 3.01660482115668 5.50019554007722 enhancer molregno 1608390 CSCOC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12 9422 2 424271 predicted 3 5.10365958125625 enhancer molregno 424271 FC(F)(F)Oc1ccc(cc1)C(=O)NCCc2c[nH]c3ccccc23 3173 2 1618286 predicted 4.39327280322291 3.55404476286891 inhibitor molregno 1618286 OC(=O)CNC(=O)C1=C(O)C2=C(CSC2)N(Cc3ccc(cc3)C(F)(F)F)C1=O 9479 2 1728183 predicted 4.70949593634378 3.24317593399851 inhibitor molregno 1728183 FC(F)(F)C1=NC(=O)N(CC2CN2Cc3cnc4ccccc4c3)C=C1 9576 2 307143 predicted 3.924375 5.68826857948876 enhancer molregno 307143 COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F 2402 2 1170443 predicted 3.21939839997677 5.28591374425477 enhancer molregno 1170443 [I-].Cc1c2cc[n+](C)cc2c(C)c3c4ccc(F)cc4[nH]c13 2048 2 863921 actual 5.2 2.00043451177402 inhibitor molregno 863921 Fc1ccc(Nc2c3CCCc3nc4ccccc24)cc1 4674 17 1757520 predicted 3 5.47662834406587 enhancer molregno 1757520 COc1ccc(cc1)c2cc(F)cc3cc4C(=O)NCCn4c23 9816 2 1627935 predicted 3.1779837453751 5.51927079923379 enhancer molregno 1627935 Fc1ccc(cc1C#N)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4 1035 5 525447 predicted 4.6932257923586 2.78733058550242 inhibitor molregno 525447 COc1ccc(CNc2ncnc3c4cc(F)ccc4[nH]c23)cc1 3963 3 1634611 predicted 4.44531066504366 3.2199378791453 inhibitor molregno 1634611 CC1=C(\C=N\NC(=O)c2ccccc2F)C(=O)N(N1)c3ccccc3 4927 21 2027650 predicted 3 4.98360998005608 enhancer molregno 2027650 COc1ccc(F)cc1c2cc(NC(=O)Cc3ccncc3)ncn2 11102 2 2027649 predicted 3 4.98360998005608 enhancer molregno 2027649 COc1ccc(F)cc1c2cc(NC(=O)Cc3cccnc3)ncn2 11102 2 1024640 predicted 6.358 2.00043451177402 inhibitor molregno 1024640 Fc1ccc(CN2C(=O)NC(=O)\C(=C/NNc3ccccc3)\C2=O)cc1 4046 12 747165 actual 5.129 2.00043451177402 inhibitor molregno 747165 Cn1c(NCc2cc3OCOc3cc2[N+](=O)[O-])ncc1c4ccc(F)cc4.OC(=O)C(=O)O 5600 15 2077702 predicted 3.04876799708516 5.16607455581323 enhancer molregno 2077702 CC1(COc2ccc(nc2)c3ccc(F)cc3)Cn4cc(nc4O1)[N+](=O)[O-] 11489 6 2007591 predicted 3.21132030933135 5.08432548867849 enhancer molregno 2007591 COC(=O)N\N=C(/C)\c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1 10915 2 2092085 predicted 4.37200033481416 3.35539897219334 inhibitor molregno 2092085 c1ccc(cc1)N(c2ccccc2)c3ccccc3 5617 2 552056 predicted 3.14745638372774 5.00855059242439 enhancer molregno 552056 Cl.Cn1cnc2C(=O)N(Cc3ccccc3)c4ccccc4c12 171 2 837469 predicted 6.628 2.00043451177402 inhibitor molregno 837469 Cc1oc(cc1)c2nc3ccccn3c2Nc4ccccc4 5539 18 1068351 predicted 4.58407837667872 3.60554924731588 inhibitor molregno 1068351 CCCN1C=Cc2cc(cc(C#N)c2C1=O)c3cccnc3 7138 2 1163856 predicted 4.29235603930683 3.18191098427191 inhibitor molregno 1163856 C\C(=C/c1cccc(Nc2cnc3ccccc3n2)c1)\C(=O)O 7552 2 1587153 predicted 4.38445 3.3076243713415 inhibitor molregno 1587153 Cc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1 5730 2 879788 predicted 3 5.01012222369639 enhancer molregno 879788 CCN1C(=O)C(=C(O)c2ccccc12)c3nc4ccccc4[nH]3 333 10 799010 actual 3 5.45425837176016 enhancer molregno 799010 NC(=O)c1ccccc1NC(=O)Nc2cccc3ccccc23 5518 7 587576 actual 5.915 2.00043451177402 inhibitor molregno 587576 O=C1CCC(=O)N1c2ccc(CSc3nc4ccccc4[nH]3)cc2 4094 10 1117493 actual 7.02 2.00043451177402 inhibitor molregno 1117493 O=C(N1CCN=C1SCc2cccnc2)c3oc4ccccc4c3 4845 4 749554 actual 3 5.12240640009291 enhancer molregno 749554 [O-][N+](=O)c1ccccc1SN(Cc2ccccc2)c3ccccn3 5629 16 730347 predicted 5.16154716779363 3.18563923087327 inhibitor molregno 730347 COC(=O)c1ccc(cc1)C2C(=C(N)Oc3cc(N)ccc23)C#N 6673 2 1577096 predicted 4.88713705926828 2.98698778295844 inhibitor molregno 1577096 CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccccn3)\C1=O 9326 2 289356 predicted 4.54989839997677 3.76325692934401 inhibitor molregno 289356 CCOC(=O)Nc1ccc2cc3ccc4NC(=O)OCc4c3nc2c1 1570 4 326940 predicted 3.01028523839095 6.60005768336367 enhancer molregno 326940 COc1cc(cc2OCOc12)C3C(=C(N)Oc4cc(N)ccc34)C#N 2528 3 1233540 predicted 4.62073500216801 3.33826009856049 inhibitor molregno 1233540 O=C(CNC(=O)CN1C(=O)c2ccccc2C1=O)Nc3ccccc3 5735 2 725242 actual 3 5.30756086282294 enhancer molregno 725242 COc1cccc(NC(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-])c1 6740 4 728674 actual 3 5.21260809288144 enhancer molregno 728674 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2cccc(c2)C(=S)N3CCOCC3 6189 11 577032 predicted 4.44834032799614 3.10135018977465 inhibitor molregno 577032 Cc1csc(CNc2ncnc3ccc(cc23)c4occc4)c1 6621 3 163952 predicted 3.23211136683973 5.21103862561834 enhancer molregno 163952 Nc1nc(O)c2N=C(C(Nc2n1)c3ccccc3)c4ccccc4 106 2 1992870 predicted 3.561 5.08656276544462 enhancer molregno 1992870 O=C(Nc1ccc2[nH]nc(c3nc4ccccc4[nH]3)c2c1)C5CC5 10960 2 1746393 predicted 5.12974714815451 3.22749857243451 inhibitor molregno 1746393 Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(O)ccc4[nH]3)c2 1813 3 1308405 predicted 4.33425 2.51919235184065 inhibitor molregno 1308405 OC1=C(Cc2ccccc2)C(=O)NC(=N1)Nc3nc4ccccc4[nH]3 8123 2 1965544 predicted 3 5.26881406096351 enhancer molregno 1965544 OC(=O)c1ccnc(c1)c2cn(nn2)C3CN(C3)C(=O)c4ccccc4 10842 6 2057019 predicted 4.56875 3.3435551660577 inhibitor molregno 2057019 CS(=O)(=O)c1cccc(c1)C(=O)Nc2cc([nH]n2)c3nc4ccccc4[nH]3 11377 2 997082 predicted 4.30039764145094 2.92067619989656 inhibitor molregno 997082 Cc1ccc2cc3c(N)c(sc3nc2c1)C(=O)Nc4c(C)nc(O)nc4O 4716 22 997614 predicted 4.30405624633362 2.89281699499929 inhibitor molregno 997614 Cc1cccc2cc3c(N)c(sc3nc12)C(=O)Nc4c(C)nc(O)nc4O 4716 11 764112 actual 6.223 2.00043451177402 inhibitor molregno 764112 Cc1ccc(cc1)n2cccc2\C=C\3/C(=O)N=C4SN=C(N4C3=N)S(=O)(=O)C 4705 22 962246 actual 3 5.36797678529459 enhancer molregno 962246 CC(NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])c2ccc(cc2)n3ccnc3 6813 6 104595 predicted 4.63749235698698 2.62369711430513 inhibitor molregno 104595 Cc1cccc(c1)n2ncc3c(N\N=C\c4ccncc4)ncnc23 363 2 413849 predicted 4.84118709728772 2.54369701331243 inhibitor drug GW782612X NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1 3120 97 650964 predicted 4.55877371108451 3.02090670880144 inhibitor molregno 650964 Oc1ccc(cc1O)c2ccc(Cc3ccncc3)cc2 4452 6 1527535 predicted 3.2662664806972 5.55244977890731 enhancer molregno 1527535 OC1=CC=CN(Cc2ccc(cc2)c3ccccc3)C1=O 9124 3 585235 predicted 3.09845706281519 5.50132637327598 enhancer molregno 585235 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCCC4 4119 3 140236 predicted 4.55225 3.0021313426663 inhibitor molregno 140236 CC1(CC1)c2[nH]c3ccccc3c2C4=C(O)C(=CC(=O)C4=O)O 527 2 2081131 predicted 4.4575 2.80902714576522 inhibitor molregno 2081131 COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)c(OC)c1 11515 27 2081124 predicted 4.4575 3.5589036125869 inhibitor molregno 2081124 COc1cc(OC)cc(\C=C(/C#N)\c2ccc3OCOc3c2)c1 11515 27 105612 predicted 3.10185271956 5.50019554007722 enhancer molregno 105612 COc1cc2cc(cnc2cc1OC)c3ccc(cc3)C(=O)O 585 3 966693 actual 3 5.19426522798427 enhancer molregno 966693 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCOCC4 4119 24 2075047 predicted 4.89139839997677 2.79231530376259 inhibitor molregno 2075047 OC(=O)c1cc(c2ccccc2c1O)S(=O)(=O)NCc3ccccc3 5583 2 988085 actual 3 5.6886291709978 enhancer molregno 988085 CC(=O)Oc1ccc(N(C(=O)C)S(=O)(=O)c2cccs2)c3ccccc13 5095 19 804953 predicted 4.34038351190089 2.10392167134973 inhibitor molregno 804953 COc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3ccsc3C(=O)O)cc2 6984 3 1730879 predicted 4.50601630715711 2.00043451177402 inhibitor molregno 1730879 OC1=C(C(=O)Oc2c(OCCCOc3ccccc3)cccc12)[N+](=O)[O-] 9612 2 1730871 predicted 4.50601630715711 2.00043451177402 inhibitor molregno 1730871 OC1=C(C(=O)Oc2ccc(OCCCOc3ccccc3)cc12)[N+](=O)[O-] 9612 2 1730875 predicted 4.33290652286284 2.46429981343073 inhibitor molregno 1730875 OC1=C(C(=O)Oc2cc(OCCCOc3ccccc3)ccc12)[N+](=O)[O-] 9612 3 178477 predicted 4.29660157713055 3.51424499828135 inhibitor molregno 178477 OC1=C2C(C3=C(CCCC3=O)N=C2CNC1)c4ccc(F)c(Br)c4 1434 5 908431 actual 3 5.01737409606942 enhancer molregno 908431 CCOC(=O)c1c(COC)n(C)c2C(=O)C(=O)c3ccc(Br)cc3c12 4886 7 1176533 predicted 4.60225 2.68483077231796 inhibitor molregno 1176533 Cc1cc(Cl)cc2[nH]c(CC(CC(=O)O)c3ccc(Cl)cc3)nc12 7632 2 580141 predicted 4.3815 3.33097803611853 inhibitor molregno 580141 NC1=NC(=O)N=C(N)C1C(CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3 4059 3 411548 predicted 4.58479976921507 2.83883331699596 inhibitor molregno 411548 NC1CN(CC1c2ccc(Cl)cc2Cl)c3cc(ncn3)c4ccsc4 3082 2 1955997 predicted 4.64005337513934 4.04366777547946 inhibitor molregno 1955997 FC(F)n1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1 10789 2 1236237 actual 3 4.98262590393058 enhancer molregno 1236237 FC(F)(F)C1=CC=C(C(=O)N2CCOCC2)C(=O)N1Cc3ccc(Cl)cc3 7745 4 1679846 predicted 4.54576101645718 2.99040277651965 inhibitor molregno 1679846 CC\C(=N/Nc1ccnc2cc(Cl)ccc12)\c3ccc(O)cc3 6563 16 82134 predicted 3.159304223115 5.00205413396606 enhancer molregno 82134 Clc1cccc2c1C(=O)N3CCC3c4c(ncn24)C(=O)OCC5CC5 963 17 617571 predicted 4.33425 3.3950342788075 inhibitor molregno 617571 C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c3ccc(s3)n4cc(Cl)cn4)C(=O)O 4298 10 617570 predicted 4.33425 3.51111290241318 inhibitor molregno 617570 C[C@@]1(C[C@@]1(NS(=O)(=O)c2ccc(s2)n3cc(Cl)cn3)C(=O)O)c4ccccc4 4298 2 1326009 predicted 3.09256714551855 5.75520964854207 enhancer molregno 1326009 Cc1nc2ccc(Cl)cc2c(c1CCn3ccnc3)n4ccnc4 8403 2 450261 predicted 4.78325 3.75031502592562 inhibitor molregno 450261 Clc1ccc(cc1)C2CN=C(Cc3ccccc3)OC(=O)C2 3368 2 2045899 predicted 4.29851022071283 3.0410529162365 inhibitor molregno 2045899 Nc1ncc(cc1OC(F)F)c2cc(nc(n2)c3nccs3)N4C[C@@H]5C[C@H]4CO5 11333 2 1084010 actual 3 5.05217801166507 enhancer molregno 1084010 FC(F)(F)c1cccc(c1)c2oc(cc2)C(=O)NCCCn3ccnc3 7275 3 353121 predicted 3.08657898237637 5.16145183072784 enhancer molregno 353121 [O-][N+](=O)c1ccc(cc1)C2=NN(CCCC2)S(=O)(=O)c3ccc(OC(F)(F)F)cc3 2707 2 409683 predicted 4.62025 3.40654950112771 inhibitor molregno 409683 Cn1ncc(NCc2ccncc2)c1C(=O)Nc3ccc(cc3)C(F)(F)F 3071 3 1561869 predicted 4.914 3.22957290564542 inhibitor molregno 1561869 Cc1c(CC(=O)O)c(nn1Cc2ccc(F)cc2)c3ccncc3 9222 2 210713 predicted 4.294 4.49693906592625 both molregno 210713 OC(=O)CCCn1cnc(c2ccc(F)cc2)c1c3ccncc3 1682 5 798888 actual 3 5.01737409606942 enhancer molregno 798888 COc1ccccc1NC(=O)CCc2onc(n2)c3ccccc3F 5034 4 337761 predicted 4.37949349815004 2.7864766057361 inhibitor molregno 337761 Cc1ccc(NC(=O)c2scnc2CCc3ccncc3)c(F)c1 2601 3 1529029 predicted 4.6385 3.0763225174407 inhibitor molregno 1529029 C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F 9147 4 776824 predicted 4.38178594867055 3.48754243917147 inhibitor molregno 776824 CCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2F)nc(n1)c3ccccc3 6882 7 2007584 predicted 4.29283990940713 6.33695876135946 enhancer molregno 2007584 CC(c1cc2cccnc2cc1F)n3nnc4ncc(nc34)\C(=N\NC(=O)N)\C 10916 2 650720 predicted 4.46791655787625 2.91636123594846 inhibitor molregno 650720 Nc1cccc(c1)c2ccc(Cc3ccncc3)cc2 4453 6 687532 predicted 4.46791655787625 2.9223553300778 inhibitor molregno 687532 Nc1ccc(cc1)c2ccc(Cc3ccncc3)cc2 4453 6 532589 predicted 4.37691661129816 4.59545263102922 inhibitor molregno 532589 I.COc1ccc(C=CC2=CC(=N)c3ccccc3N2)cc1 3897 3 763106 predicted 3.01681483688762 5.91475783753879 enhancer molregno 763106 Cc1ccc2cc(NC(=O)c3ccccc3C)ccc2n1 2007 8 985194 actual 3 5.03476210625921 enhancer molregno 985194 O=C1c2ccccc2CCC13N=NCC3c4ccccc4 6296 10 1000393 actual 3 5.75332766665861 enhancer molregno 1000393 COc1ccccc1\C=C\2/C(=NN(C2=O)c3ccccc3)C 6897 12 1832064 predicted 5.08506616237 2.80811059017716 inhibitor molregno 1832064 CCCCN1C=Cc2c3C1=CC(=O)C(=O)n3c4ccccc24 10013 2 533694 predicted 4.50243661727634 2.86509733044441 inhibitor molregno 533694 CN(C)c1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1 3980 72 584238 predicted 4.502 2.63657729420948 inhibitor molregno 584238 CN(C)c1ccc(\C=C\C2=NC(=O)c3ccccc3O2)cc1 3980 3 726632 actual 3 5.06963592814139 enhancer molregno 726632 COc1cc(ccc1O)C2Nc3cccc4cccc(N2)c34 6747 18 1172233 predicted 3.76332953115528 5.06963592814139 enhancer molregno 1172233 COc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34 6747 3 756568 actual 6.169 2.00043451177402 inhibitor molregno 756568 Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1 3105 19 1013351 actual 6.17 2.00043451177402 inhibitor molregno 1013351 O=C1CC(N2CCc3ccccc23)C(=O)N1c4ccccc4 4971 4 584624 predicted 4.5104478809722 2.97843509335551 inhibitor molregno 584624 Oc1ccc(cc1)c2cncc(NCc3cccc(O)c3)c2 4117 3 807880 actual 6.356 2.00043451177402 inhibitor molregno 807880 CC(=O)Nc1ccc(SCc2oc(cn2)c3ccccc3)cc1 5842 16 1947186 predicted 3.53592348400642 5.13513521589424 enhancer molregno 1947186 COc1cccc(CC(=O)Nc2csc(c2)c3ccncc3)c1 10756 3 887751 predicted 3.3124848547433 4.99047616499485 enhancer molregno 887751 COc1ccc2nc(C)cc(Nc3cccc(c3)C(=O)O)c2c1 6617 4 865709 predicted 5.756 2.87019860289608 inhibitor molregno 865709 COC(=O)c1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1 7045 4 1143255 predicted 3 5.50019554007722 enhancer molregno 1143255 OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4O 7460 2 1143255 predicted 3 5.50019554007722 enhancer molregno 1143255 OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4O 7460 2 599373 predicted 4.73775 2.00043451177402 inhibitor molregno 599373 COc1ccc(cc1)c2nc(Nc3ccccc3)sc2CC(=O)O 4215 2 930194 predicted 3.10406669827246 5.22450499978732 enhancer molregno 930194 O=C(NCCSc1c[nH]c2ccccc12)c3ccc4OCOc4c3 5578 6 1145870 predicted 3.52707176455112 5.2100973437867 enhancer molregno 1145870 CCOC(=O)c1c(c2ccccc2)[n+]([O-])c3cc(C)ccc3[n+]1[O-] 7470 2 916032 actual 6.602 2.00043451177402 inhibitor molregno 916032 CN1C(=O)N(C)C(=O)C(=Cc2oc(Sc3ccc(C)cc3)cc2)C1=O 6333 15 1220436 predicted 4.65887937117505 3.18431589350411 inhibitor molregno 1220436 Cc1ccc(s1)C(=O)CN2C(=O)NC3(CCOc4ccccc34)C2=O 7791 2 922160 actual 3 5.54967192186827 enhancer molregno 922160 CCOC(=O)c1cccc(NC(=O)\C=C\c2cccc(c2)[N+](=O)[O-])c1 6031 4 86776 predicted 4.58631137871094 3.4522692321393 inhibitor molregno 86776 COc1ccc(NC(=O)\C(=C\c2ccc(O)c(O)c2)\C#N)c(OC)c1 653 2 836925 predicted 3.05563961950841 5.08675662161802 enhancer molregno 836925 [O-][N+](=O)c1ccc(\C=C\C(=O)OCC(=O)NCc2ccccc2)cc1 6196 3 1677524 predicted 3 5.06043901475319 enhancer molregno 1677524 COc1cccc(OC(=O)CSc2oc(nn2)c3ccccc3OC)c1 9544 3 986137 predicted 3.18405577988729 5.05830012049245 enhancer molregno 986137 [O-][N+](=O)c1cccc(c1)C(=O)Oc2ccccc2C(=S)N3CCOCC3 6189 5 921335 actual 3 5.01737409606942 enhancer molregno 921335 O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc3ccc4OCCOc4c3 5409 9 742889 predicted 5.91 2.00043451177402 inhibitor molregno 742889 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c3ccccc3 921 12 524666 predicted 4.39867738817893 3.22962468416062 inhibitor molregno 524666 C(Cc1ccccc1)Nc2ncnc3c4ccccc4[nH]c23 3930 5 1289581 predicted 3.17069768481239 5.13950102557766 enhancer molregno 1289581 CN(C)\C=N\c1ccc2[nH]c3c(cc2c1)nc4ccccc34 5799 24 2018160 predicted 4.65814074133087 2.65310717042666 inhibitor molregno 2018160 Nc1ccc(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2 10999 2 2018293 predicted 4.65814074133087 2.65310717042666 inhibitor molregno 2018293 Nc1cc(ccn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2 10999 2 412025 predicted 3.2207686361958 5.08530894106047 enhancer molregno 412025 CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4cccnc4 3119 5 412026 predicted 3.19853977315355 5.08530894106047 enhancer molregno 412026 CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4ccncc4 3119 2 1075526 predicted 3 6.40897901460428 enhancer molregno 1075526 Cc1cc(NC(=O)Nc2ccccc2C(=O)N)c3ccccc3n1 5518 8 1075528 predicted 3 6.06636021613767 enhancer molregno 1075528 Cc1cc(NC(=O)Nc2ccc(cc2)C(=O)N)c3ccccc3n1 7188 8 1075527 predicted 3 6.40897901460428 enhancer molregno 1075527 Cc1cc(NC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3n1 3597 8 1477642 predicted 3 5.32294850446981 enhancer molregno 1477642 CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccccc4 8934 2 1074798 predicted 3.23695549708373 5.9759170745824 enhancer molregno 1074798 COCC(=O)Nc1ccc2[nH]nc(c3cc4ccccc4[nH]3)c2c1 7183 2 1796850 predicted 3 5.19096939205991 enhancer molregno 1796850 COC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1 9839 3 228405 predicted 3.08820621610466 6.00595870703066 enhancer molregno 228405 CN1C(=O)N(CC#C)C(=O)c2c1nc(\C=C\c3ccccc3)n2C 362 3 2003439 predicted 3.15852405583207 5.86874012524365 enhancer molregno 2003439 NC(=O)c1cccc2c(N[C@@H]3[C@H](O)Cc4ccccc34)ncnc12 10965 3 1843333 predicted 3.92267464347437 5.27096309598566 enhancer molregno 1843333 O=C(Nc1cncc(c1)c2cccc3[nH]ccc23)[C@@H]4CCC(=O)N4 10072 2 599070 predicted 3.7445 5.24178177468136 enhancer molregno 599070 COc1ccc(cc1)C(=O)Nc2nonc2NC(=O)c3ccc(OC)cc3 4204 2 83542 predicted 3 5.93227765154981 enhancer molregno 83542 C1CN=C(N1)c2ccc3Oc4ccc(cc4Sc3c2)C5=NCCN5 1815 3 1559076 predicted 3.22415148657112 5.04270801629685 enhancer molregno 1559076 COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4 9205 3 1739258 predicted 5.04875 3.18842860216673 inhibitor molregno 1739258 CSc1cccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)c1 5665 2 1739259 predicted 5.04875 3.2445510523834 inhibitor molregno 1739259 CSc1ccccc1Nc2cc(C)nc3ccc4nc[nH]c4c23 5665 2 1739257 predicted 5.07491361495323 3.18842860216673 inhibitor molregno 1739257 CSc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1 5665 2 1705592 predicted 4.29800157507419 2.48208840710357 inhibitor molregno 1705592 Cl.Cl.NC(=N)c1ccnc(c1)c2cccc(c2)c3cc(ccn3)C(=N)N 9250 3 1705134 predicted 4.30531660297251 2.27838512439882 inhibitor molregno 1705134 Cl.Cl.NC(=N)c1ccc(cn1)c2cccc(c2)c3ccc(nc3)C(=N)N 9250 5 1569028 predicted 4.30480064365167 2.35779958514877 inhibitor molregno 1569028 CC(=O)O.NC(=N)c1ccc(nc1)c2cccc(c2)c3ccc(cn3)C(=N)N 9251 3 1569027 predicted 4.30874991160337 2.64596584487832 inhibitor molregno 1569027 Cl.NC(=N)c1ccc(nc1)c2cccc(c2)c3ccc(cn3)C(=N)N 9250 3 1569026 predicted 4.29800157507419 2.46537809253967 inhibitor molregno 1569026 Cl.NC(=N)c1cncc(c1)c2cccc(c2)c3cncc(c3)C(=N)N 9250 3 1478062 predicted 4.65736332085711 3.26631335288583 inhibitor molregno 1478062 C(CNc1ncnc2ccccc12)Nc3ncnc4ccccc34 8936 2 1020598 actual 3 5.2498774732166 enhancer molregno 1020598 COc1cc(OC)cc(c1)C(=O)NNC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3 6589 2 239245 predicted 4.87992244125581 2.89042835351824 inhibitor molregno 239245 NC(=N)c1ccc2[nH]c(\C=C\c3nc4cc(ccc4[nH]3)C(=N)N)nc2c1 142 2 1234945 predicted 4.37842772338539 3.41125350310714 inhibitor molregno 1234945 COc1ccc(OC)c(\C=C\2/C=Cc3ccccc23)c1 7827 5 359845 predicted 4.354125 2.44346070031374 inhibitor molregno 359845 OC(=O)c1ccc2c(C3CCCC3)c(oc2c1)c4cocc4 2757 3 421557 predicted 6.00225 3.2563613211849 inhibitor molregno 421557 COc1c(C)c(O)c(C(=O)\C=C(/O)\c2ccccc2)c(O)c1C=O 3015 3 252131 predicted 4.42280415517778 3.79117768815117 inhibitor molregno 252131 COc1cc(OC)c2C(=CC(=O)Oc2c1)c3ccc(OC)c(O)c3 634 11 378062 predicted 3.33815841597136 6.19497660321606 enhancer molregno 378062 COCc1ccc2C(=O)c3c(OC)c(O)ccc3C(=O)c2c1OC 2878 3 445344 predicted 4.57868540705996 2.89718725116532 inhibitor drug CUDRAXANTHONE S CC(C)(C=C)c1c(O)cc2Oc3c(O)c(O)ccc3C(=O)c2c1O 3587 6 1101933 predicted 4.838 3.01707278431283 inhibitor molregno 1101933 OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 7243 6 1627928 predicted 3.07853922895392 5.18167554260283 enhancer molregno 1627928 Fc1ccc(cc1Br)C2C3=C(CCC3=O)NC4=C2S(=O)(=O)CCCC4 1035 5 1603940 predicted 3.02300066962833 5.06715756968978 enhancer molregno 1603940 NS(=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4 5217 2 1267613 predicted 3.30825016740708 5.32732169883944 enhancer molregno 1267613 NS(=O)(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c4ccc(Br)cc4 5217 2 1448521 predicted 4.3155 3.43895825065642 inhibitor molregno 1448521 Clc1ccc(CNC(=O)[C@H]2CCC(=O)N2Cc3cccnc3)c(Cl)c1 6243 2 93257 predicted 3.05376095492672 6.01152628477388 enhancer molregno 93257 OC(=O)[C@H]1C[C@H](NC(=O)NCc2ccccc2)c3c(Cl)cc(Cl)cc3N1 995 8 341680 predicted 3 5.2394169507051 enhancer molregno 341680 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccc(cc13)C(=O)O 2256 2 1122432 predicted 3.02300066962833 6.50256205525961 enhancer molregno 1122432 Cl.CN[C@@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13 2256 4 1152028 predicted 3.02300066962833 6.50256205525961 enhancer molregno 1152028 Cl.CN[C@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13 2256 4 53581 predicted 3 5.12871643983928 enhancer molregno 53581 CN[C@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13 2256 4 1406161 predicted 4.66254166666667 4.30219126183552 inhibitor molregno 1406161 Cc1cccc(C(O)c2nc(c[nH]2)c3ccccc3Cl)c1C 7864 2 1212866 predicted 4.56944930545243 2.44880007587285 inhibitor molregno 1212866 Cc1ccc(C(O)c2nc(c[nH]2)c3ccccc3Cl)c(C)c1 7864 4 565469 predicted 4.46447718835211 3.35119751461062 inhibitor molregno 565469 [11CH3]Nc1cccc(c1)C2=C(O)c3c(CC)cc(Cl)cc3NC2=O 3853 4 1613262 predicted 3.37994560465193 5.05599735871823 enhancer molregno 1613262 CCOC(=O)c1ccc2c(c1)nc(c3ccc(Cl)cc3)n2CCO 9449 2 1096005 actual 3 5.05217801166507 enhancer molregno 1096005 CC(OC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N)C(=O)NCc2ccc3OCOc3c2 7395 2 499345 predicted 4.33072000852385 2.4854339186209 inhibitor molregno 499345 Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)c1 3579 3 1819087 predicted 3.08775935999071 5.33555046274016 enhancer molregno 1819087 OCC1(CC1)NC(=O)c2nn(c3[C@H]4C[C@H]4Cc23)c5ccc(F)cc5F 9857 3 1819076 predicted 3.08775935999071 5.33555046274016 enhancer molregno 1819076 OCC1(CC1)NC(=O)c2nn(c3[C@@H]4C[C@@H]4Cc23)c5ccc(F)cc5F 9857 3 760303 actual 3 5.82557590031178 enhancer molregno 760303 COc1cc2CCN(Cc2cc1OC)c3ccc(c(c3)C(F)(F)F)[N+](=O)[O-] 4956 18 802694 actual 3 5.14017870316504 enhancer molregno 802694 COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC 6242 4 1366783 predicted 4.3305 4.4545594573636 both molregno 1366783 Cc1c(CN2C=NC(=O)c3sc(nc23)N4CCOCC4)cccc1C(F)(F)F 8634 5 2035657 predicted 4.97871968632008 4.44705437476175 inhibitor molregno 2035657 Cc1c(sc2ncnc(Nc3ccc(F)cc3OCC(F)F)c12)C(=O)NCCO 11012 2 706318 predicted 4.46853310959206 2.63675333550878 inhibitor molregno 706318 NC(=O)c1cccc(c1)N2CCC(CC2)c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F 4568 2 706671 predicted 4.37902983515399 2.79369066985936 inhibitor molregno 706671 NC(=O)c1cccc(c1)C2CCN(CC2)c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F 4568 2 562132 predicted 4.318 2.44837263746479 inhibitor molregno 562132 CCC(c1ccc(cc1F)c2ccc(O)c(O)c2)n3ccnc3 3841 4 1100337 actual 3 5.05217801166507 enhancer molregno 1100337 COc1ccc(F)cc1S(=O)(=O)Nc2cc3CCN4C(=O)CCc(c2)c34 6950 4 1573201 predicted 3 5.14620057551604 enhancer molregno 1573201 CC1(C)Cc2ccc(cc2C13C=C(F)C(=N3)N)c4cncnc4 9291 2 1441406 predicted 4.42973269076722 4.61928615411089 inhibitor molregno 1441406 OCCNc1nc(C(=O)NCc2ccc(F)cc2)c(O)c3ncccc13 8820 4 2021661 predicted 4.69272718523608 2.94114451695038 inhibitor molregno 2021661 Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)NCCO 11205 2 854543 actual 3 8.99995656838041 enhancer molregno 854543 [Cl-].CN(C=[N+](C)C)c1cccc2C(=O)c3ccccc3C(=O)c12 5586 18 933688 predicted 4.31801076810441 3.02251095045104 inhibitor molregno 933688 Nc1ccc(cc1)N(c2ccccc2)c3ccc(N)cc3 5617 27 1615444 predicted 3.06942535913891 5.67214880030868 enhancer molregno 1615444 CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)c4cccnc4 8375 2 1684028 predicted 5.19722116864629 2.26987653223672 inhibitor molregno 1684028 Cc1cc(N\N=C\c2ccc(O)cc2)c3cccc(C)c3n1 5127 22 1686684 actual 5.989 2.00043451177402 inhibitor molregno 1686684 Cc1ccc2nc(C)cc(N\N=C\c3cccc(O)c3)c2c1 5127 7 1681018 actual 5.193 2.00043451177402 inhibitor molregno 1681018 COc1cccc2c(N\N=C\c3ccccc3)cc(C)nc12 6818 5 784054 predicted 4.81484270725055 2.49433745610014 inhibitor molregno 784054 Cc1cc(NCc2ccccc2)nc(n1)c3ccccc3O 4837 27 1612 predicted 3.29921756907509 5.07922239524073 enhancer molregno 1612 COc1ccc2CCCc3[nH]c(nc3c2c1)c4ccncc4 1889 2 1650 predicted 3.29921756907509 5.07922239524073 enhancer molregno 1650 COc1ccc2CCCc3[nH]c(nc3c2c1)c4cccnc4 1889 2 1422051 predicted 3.1067469987594 5.6226902183951 enhancer molregno 1422051 NCCCNc1c2ccccc2oc3nc4ccccc4c13 8761 5 371189 predicted 3.02728708141199 6.03376155560808 enhancer molregno 371189 OCCCNc1c2ccccc2nc3c4ccccc4[nH]c13 2831 2 1731856 predicted 3.32813891556206 6.03376155560808 enhancer molregno 1731856 OCCCNc1nc2ccccc2c3[nH]c4ccccc4c13 2831 7 1685288 predicted 4.72566919311456 3.30414446640927 inhibitor molregno 1685288 Cc1ccc2[nH]c(C(=O)N\N=C\c3ccccc3O)c(C)c2c1 4933 17 938566 actual 3 5.01737409606942 enhancer molregno 938566 COc1ccc(cc1)C2=NCCn3nc4cc(OC)ccc4c23 7000 5 1795828 predicted 4.695625 3.54016638771666 inhibitor molregno 1795828 NC(=NC(=O)c1ccc2c3ccccc3[C@@]4(CCCO4)c2c1)N 9960 3 1795829 predicted 4.695625 3.54016638771666 inhibitor molregno 1795829 NC(=NC(=O)c1ccc2c3ccccc3[C@]4(CCCO4)c2c1)N 9960 3 1791247 predicted 4.66401479764394 2.00043451177402 inhibitor molregno 1791247 N\C(=N/N=C/c1occc1)\CC(O)c2ccc3ccccc3c2 9979 3 823200 predicted 4.58133543740685 3.35699572099673 inhibitor molregno 823200 COc1ccc(cc1)C(=O)Nc2ccc3c(c2)nc4CSCCn34 4827 20 952891 actual 7.119 2.00043451177402 inhibitor molregno 952891 COc1ccccc1C(=O)Nc2ccc3c(c2)nc4CSCCn34 4827 18 833159 predicted 5.18468301290524 3.42535629447694 inhibitor molregno 833159 O=C(COc1ccccc1)Nc2ccc3c(c2)nc4CSCCn34 4827 10 924454 actual 6.573 2.00043451177402 inhibitor molregno 924454 O=S(=O)(N1CCCC1)c2ccc(cc2)c3csc(n3)c4cccnc4 5356 14 869661 predicted 5.604 2.00043451177402 inhibitor molregno 869661 Cn1c(NCc2cccc(O)c2)ncc1c3ccc4OCOc4c3.OC(=O)C(=O)O 5600 13 1101381 actual 5.429 2.00043451177402 inhibitor molregno 1101381 COc1ccc(cc1)n2nc(C)cc2Nc3ccccc3C(=O)O 6955 2 2014594 predicted 3.28468267742048 5.52955935486951 enhancer molregno 2014594 CC(=O)Nc1ccc(OCc2c(C)onc2c3ccccc3)nc1 10974 2 745304 actual 6.209 2.00043451177402 inhibitor molregno 745304 Cc1ccn2cc(nc2c1)c3cccc(NC(=O)CCC(=O)O)c3 6384 6 831876 actual 5.509 2.00043451177402 inhibitor molregno 831876 COc1ccc(OC)c(c1)C2C(=C(N)Oc3cc(N)ccc23)C#N 2528 10 750035 predicted 5.40326028129746 3.83963976279679 inhibitor molregno 750035 COc1cccc(C2C(=C(N)Oc3cc(N)ccc23)C#N)c1OC 2528 7 769101 predicted 4.87642602568892 3.97692367181324 inhibitor molregno 769101 COc1ccc(cc1OC)C2C(=C(N)Oc3cc(N)ccc23)C#N 2528 17 344098 predicted 4.68215822124843 3.82244721048339 inhibitor molregno 344098 COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3ccccc3)c12 2648 4 782161 predicted 4.70684232009125 2.94507689117015 inhibitor molregno 782161 NC(=O)C1CCN(CC1)c2nc(cs2)c3ccc4OC=CC(=O)c4c3 5999 10 993072 actual 5.956 2.00043451177402 inhibitor molregno 993072 O=C(Nc1nc2CCCCc2s1)c3ccc(cc3)N4C(=O)CCC4=O 6002 10 1703299 predicted 4.29326531584793 3.57439386157852 inhibitor molregno 1703299 COc1cc(\C=N\N2C(=Nc3ccccc3C2=O)C)cc(OC)c1O 7391 2 784505 actual 3 5.28806501849961 enhancer molregno 784505 CN1C(=O)C(=C(NCC(O)c2ccccc2)c3ccccc13)[N+](=O)[O-] 6446 4 1584724 predicted 4.3625823382207 3.73120361337802 inhibitor molregno 1584724 COc1ccc(NCN2N=C(OC2=S)c3ccc4OCCOc4c3)cc1 8941 2 299251 predicted 3.07784270725055 5.04484244290141 enhancer molregno 299251 NCCCCN1C(=O)NC2(CSC3=C2C(=O)c4ccccc4C3=O)C1=O 2333 3 905499 actual 3 5.2498774732166 enhancer molregno 905499 O=C(CSc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4 6472 3 971995 actual 3 5.0871501757189 enhancer molregno 971995 COc1cc(C2C(=C(N)OC3=C2C(=O)CCC3)C#N)c(cc1OC)[N+](=O)[O-] 4759 25 986753 predicted 3.00097476607967 6.09784677316926 enhancer molregno 986753 Cc1cc(C)cc(NC(=Nc2cccc3cnccc23)S)c1 4867 18 947993 actual 3 8.99995656838041 enhancer molregno 947993 CCc1ccc(NC(=Nc2cccc3cnccc23)S)cc1 5530 19 931378 actual 3 5.28806501849961 enhancer molregno 931378 CCN1CC=C2[C@H](C1)[C@@H](c3cocc3)C(C#N)(C#N)C(=C2C#N)N 4658 25 950861 predicted 3.01219495188284 5.39288689923689 enhancer molregno 950861 CC1=CC2(C#N)C3(OCCO3)N=C(N)C2(C#N)C(N1)c4ccccc4 5244 5 1984596 predicted 3 5.03097935238706 enhancer molregno 1984596 C1CC(CCO1)Oc2nccc3[nH]nc(c4ccc5cn[nH]c5c4)c23 11015 2 1984597 predicted 3 5.03097935238706 enhancer molregno 1984597 C1CC(CCO1)Oc2nccc3[nH]nc(c4ccc5nc[nH]c5c4)c23 11015 2 1462872 predicted 4.46825 2.66903184761856 inhibitor molregno 1462872 CCN1C=C(C(=O)N\N=C\c2ccccn2)C(=O)c3ccc(C)nc13 4 2 1683494 actual 6.167 2.00043451177402 inhibitor molregno 1683494 COc1ccc(\C=N\NC(=O)c2cc[nH]n2)cc1CSc3ccccn3 5912 12 2019231 predicted 4.41295638372774 2.94647751359116 inhibitor molregno 2019231 CCc1nc(c(O)cc1O)c2nnc(S)n2c3ccc4c(ccn4C)c3 1578 2 813781 predicted 4.86074478570713 2.53416759967601 inhibitor molregno 813781 CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3c(C)[nH]c4ccccc34)\C(=N)N12 6043 12 303884 predicted 3.39287094929604 5.82753789212658 enhancer molregno 303884 Cc1nc2ccc(cc2c3C(=O)N(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N 2372 2 784548 predicted 4.5203195999442 2.51485094225847 inhibitor molregno 784548 CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccccc2)nc(n1)c3ccccc3 4672 6 872346 actual 6.593 2.00043451177402 inhibitor molregno 872346 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3=CN=C4SCCN4C3=O)cc2)c1C 6986 5 800305 predicted 4.81496547086931 3.53414709347318 inhibitor molregno 800305 CC(C)CC1=NN2C(=NC(=O)\C(=C/c3c[nH]c4ccccc34)\C2=N)S1 6168 15 46620 predicted 3.11630984838429 5.09717706998968 enhancer molregno 46620 CN(Cc1ccc2ccccc2c1)c3cnc4nc(N)nc(N)c4n3 671 3 46916 predicted 3.11630984838429 5.09717706998968 enhancer molregno 46916 CN(Cc1cccc2ccccc12)c3cnc4nc(N)nc(N)c4n3 671 3 2007578 predicted 4.34505012061452 3.3667450555258 inhibitor molregno 2007578 CNC(=O)N\N=C(/C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1 10915 2 2007577 predicted 4.36453169851733 4.48601451130082 both molregno 2007577 CN(\N=C(/C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1)C(=O)N 10915 2 37592 predicted 4.58687815077426 2.87160491527992 inhibitor molregno 37592 CN1CCc2ccc3[C@@H](O)c4cccc5C[C@@H]1c2c3c45 1043 5 37353 predicted 4.58687815077426 2.87160491527992 inhibitor molregno 37353 CN1CCc2ccc3[C@H](O)c4cccc5C[C@@H]1c2c3c45 1043 5 619656 predicted 3.25648552083322 6.12365686565417 enhancer molregno 619656 OC[C@@H](Cc1ccccc1)NC(=O)c2cc3ccccc3s2.OP(=O)=O 4317 2 944381 actual 3 6.38021124171161 enhancer molregno 944381 COC(=O)c1c(C)n(Cc2ccccc2)c3ccc(O)cc13 5102 13 955437 actual 3 5 enhancer molregno 955437 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12 5960 5 955437 actual 3 5 enhancer molregno 955437 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12 5960 5 359813 predicted 4.48 2.27612561167918 inhibitor molregno 359813 OC(=O)c1ccc2c(C3CCCC3)c([nH]c2c1)c4cocc4 2757 3 30510 predicted 4.31990739610867 2.39578536936718 inhibitor molregno 30510 Cc1ccncc1C2=C(CCC2=O)c3ccc(cc3)S(=O)(=O)C 1638 3 1176926 predicted 4.43200677459557 3.18956005905564 inhibitor molregno 1176926 COc1cc(cc(OC)c1OC)c2csc(n2)c3ccccc3 2994 6 229653 predicted 4.33425 3.41382441010349 inhibitor molregno 229653 COc1ccc2OC(=C(CNC(=O)C)Oc2c1)c3ccccc3 2243 2 140753 predicted 4.55225 3.0021313426663 inhibitor molregno 140753 CC(C)(C)c1cccc2c(c[nH]c12)C3=C(O)C(=CC(=O)C3=O)O 510 4 140567 predicted 4.55225 3.27306682950972 inhibitor molregno 140567 CC(C)(C)c1[nH]c2ccccc2c1C3=C(O)C(=CC(=O)C3=O)O 527 3 568326 predicted 3.00188390755608 5.20922733137349 enhancer drug IC261 COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1 3264 82 491436 predicted 3.00404677583519 5.20041931101112 enhancer molregno 491436 COc1cc(OC)c(\C=C/2\C(=O)Nc3ccccc23)c(OC)c1 3264 31 430152 actual 3 5.23113882538659 enhancer molregno 430152 COc1cc(OC)c(\C=C\2/C(=O)Nc3ccccc23)c(OC)c1 3264 261 1444315 predicted 4.37109346353494 2.78048278120787 inhibitor molregno 1444315 CC(C)(Oc1ccc(COc2nc3ccccc3s2)cc1)C(=O)O 8863 3 835437 actual 3 5.0871501757189 enhancer molregno 835437 COc1ccc(OC)c(c1)S(=O)(=O)Nc2cccc3ccccc23 7048 2 1574617 predicted 5.01128357275927 2.50239965858823 inhibitor molregno 1574617 COc1ccc(\C=C\C(=O)Nc2sc3CCCc3c2C(=O)O)cc1 5996 2 196391 predicted 4.73524634400026 2.8245130431872 inhibitor molregno 196391 CCOc1ccc(cc1OCC)c2nc(cs2)c3ccc(s3)C(=O)O 988 2 841585 predicted 4.54680326919942 2.59148492638578 inhibitor molregno 841585 Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2 3865 25 1214534 predicted 4.57140031652109 2.86768461081904 inhibitor molregno 1214534 COc1ccc(cc1)C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O 2986 3 1228761 actual 3 5.54967192186827 enhancer molregno 1228761 COc1cc(\C=C\C(=O)O)cc(c1OC)S(=O)(=O)Nc2ccc3OCOc3c2 7783 2 136131 predicted 4.30984101796465 3.36418012031226 inhibitor molregno 136131 Cc1ccc(cc1C)C23SCCN2C(=O)c4ccccc34 1119 2 135910 predicted 4.30984101796465 3.36418012031226 inhibitor molregno 135910 Cc1cc(C)cc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 136400 predicted 5.41378787452803 2.77892408507587 inhibitor molregno 136400 CCc1cccc(c1)C23SCCN2C(=O)c4ccccc34 1119 2 1176448 predicted 3 5.03702016971316 enhancer molregno 1176448 CC1(CCN(Cc2ccc(Br)cc2)C(=O)O1)c3ccccc3 7648 2 1218072 actual 3 5.32735893438633 enhancer molregno 1218072 OCc1cc(Br)ccc1OCC(=O)N2CCCc3ccccc23 7764 3 1627879 predicted 3.11213365906718 5.76667148586956 enhancer molregno 1627879 Cc1ccc(cc1Br)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4 1035 5 572532 predicted 3.09167094737698 6.63022693454165 enhancer molregno 572532 Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(c1)C3CCNCC3 3700 5 2022595 predicted 4.49218937264017 3.16508598507468 inhibitor molregno 2022595 Clc1ccc(CN2CCC(C2)Nc3ccc4[nH]ncc4c3)cc1Cl 10998 2 426423 predicted 3.35816986890962 5.77598928031921 enhancer molregno 426423 FC1(F)CC(C1)(c2ccc(Cl)cc2)c3nnc(C4CC4)n3C5CC5 3305 3 1068333 predicted 4.31603608401571 2.60647393469139 inhibitor molregno 1068333 CCCN1C=Cc2cc(NCc3cccnc3)cc(Cl)c2C1=O 7138 2 772894 predicted 4.85594506509351 2.88032901997623 inhibitor molregno 772894 CN(CCc1ccccn1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3 4971 10 1008693 actual 3 5.06963592814139 enhancer molregno 1008693 Clc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Nc3ccc4OCOc4c3 6824 3 1273294 predicted 4.42244124058936 3.25864660871257 inhibitor molregno 1273294 Clc1ccc2N(NC(=O)CN3CCCC3)c4ccccc4Sc2c1 8019 3 986557 actual 3 5.50060235056919 enhancer molregno 986557 Cc1cc(OCCCC(=O)Nc2cccc(c2)n3cnnn3)ccc1Cl 5746 6 574313 predicted 4.5535 2.86702010950485 inhibitor molregno 574313 O[C@H]1[C@@H](O)[C@@H]([C@H]2C[C@@H]12)n3cnc4c(NCc5cccc(Cl)c5)ncnc34 4006 4 161690 predicted 4.70518540705996 3.67217469741737 inhibitor molregno 161690 CC(=O)NCc1oc(cc1)c2csc(NC(=N)NCc3ccccc3Cl)n2 1073 4 1968566 predicted 4.90931714551854 3.7370052133315 inhibitor molregno 1968566 COC(=O)c1ccc(COc2c(Cl)cc(CNc3nn[nH]n3)cc2OC)cc1 10869 2 1968567 predicted 4.90931714551854 3.7370052133315 inhibitor molregno 1968567 COC(=O)c1cccc(COc2c(Cl)cc(CNc3nn[nH]n3)cc2OC)c1 10869 2 348882 predicted 4.31942801246103 3.4165862783282 inhibitor molregno 348882 Cc1cc(C)cc(c1)S(=O)(=O)c2c([nH]c3ccc(Cl)cc23)C(=O)NNC(=O)NN 2677 3 1966658 predicted 4.5875 3.56277335575491 inhibitor molregno 1966658 Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4cccc(Cl)c4)[C@@H](O)[C@H]3O 67 4 1966661 predicted 4.5875 3.4645706501401 inhibitor molregno 1966661 Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4ccc(Cl)cc4)[C@@H](O)[C@H]3O 67 4 1966669 predicted 4.5875 3.56277335575491 inhibitor molregno 1966669 Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4ccccc4Cl)[C@@H](O)[C@H]3O 67 3 927506 actual 3 5.65854134728041 enhancer molregno 927506 CCN1CCc2nc3sc(C(=O)Nc4cccnc4Cl)c(N)c3cc2C1 5737 7 293646 predicted 4.60859101796465 4.00521589990734 inhibitor molregno 293646 [Cl-].CCCCCc1c(O)c2cccc(Cl)c2[n+]3ccccc13 930 2 2041476 predicted 4.67468804445499 3.06456402463585 inhibitor molregno 2041476 COc1ccc2C(CCCc2c1)NC(=O)c3cccc(Cl)c3O 11302 3 401367 predicted 5.6685 2.68095023734015 inhibitor molregno 401367 Clc1ccc(cc1)[C@@H]2OC[C@@H](CO2)NC(=O)Cc3ccccc3 3012 2 401426 predicted 5.6685 2.68095023734015 inhibitor molregno 401426 Clc1ccc(cc1)[C@@H]2OC[C@H](CO2)NC(=O)Cc3ccccc3 3012 2 1960542 predicted 3 5.02125036730117 enhancer molregno 1960542 OC1CCN(CC1)c2c(F)cc3C(=O)C(=CN4[C@@H](CF)COc2c34)C(=O)O 2040 8 1277209 predicted 3.12579453404966 5.41843322258978 enhancer molregno 1277209 [O-][N+](=O)c1cn2C[C@@H](COc2n1)OC(=O)N3CCN(CC3)c4ccc(OC(F)(F)F)cc4 8029 10 1973292 predicted 3.72275 4.9903525634912 inhibitor molregno 1973292 COc1ccc(cc1C2CCNC2)c3cccc(c3)C(F)(F)F 11047 2 1527281 predicted 3 5.07712434441291 enhancer molregno 1527281 FC(F)(F)c1ccc(O[C@@H]([C@H]2CCNC2)c3ccccc3)cc1 818 3 1787498 predicted 3 6.55900053482687 enhancer molregno 1787498 Cc1nc(ccc1Oc2ncnc(OC3CCN(CC3)C(=O)C(F)(F)F)c2F)S(=O)(=O)C 9881 2 1158145 predicted 3.94931616237 5.01075186828763 enhancer molregno 1158145 CN(Cc1ccccc1)Cc2c[nH]c(n2)c3cccc(F)c3.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O 1025 2 447312 predicted 4.44329044179564 3.05078838137546 inhibitor molregno 447312 CC1(C)CC(=O)C2=C(C1)NC(=C(C#N)C2c3ccc(F)cc3)N 3342 2 1996741 predicted 4.85472718523608 3.15021081625425 inhibitor molregno 1996741 COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4CNCCO4 11191 2 1996740 predicted 4.34001075799535 3.30026479958556 inhibitor molregno 1996740 COc1cc(F)ccc1c2ccnc3[nH]c(cc23)C4CNCCO4 11191 2 889117 actual 3 5.01737409606942 enhancer molregno 889117 CCCCOc1nc2ccccc2nc1NS(=O)(=O)c3ccc(F)cc3 6907 6 1272924 predicted 3 4.98525018296843 enhancer molregno 1272924 Fc1ccc(Cn2c(nc3ccccc23)C4CNCCS4)cc1 7995 5 1559464 predicted 3.13009209226539 5.29689416250235 enhancer molregno 1559464 Fc1ccc(nc1)N2CCN(CC(=O)c3ncc4ccccn34)CC2 9206 2 1627914 predicted 3.22163153654467 5.11855162527088 enhancer molregno 1627914 CSc1cc(ccc1F)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4 1035 5 941493 predicted 5.4873662223489 2.44921863483507 inhibitor molregno 941493 [I-].Cc1ccc2[nH]c(C)c(\C=C\c3cc[n+](C)cc3)c2c1 4656 28 2086504 predicted 4.31313812841635 3.59299943566089 inhibitor molregno 2086504 CN(C)c1ccc2nc(C)c(cc2c1)c3ccccc3 11569 2 1408540 predicted 5.24540964327516 3.43360878917461 inhibitor molregno 1408540 Cc1ccc(cc1)C(O)c2nc(c[nH]2)c3ccc(C)cc3 7864 2 1409230 predicted 4.99686339439686 2.93019300933624 inhibitor molregno 1409230 Cc1ccc(cc1)C(O)c2nc(c[nH]2)c3ccccc3C 7864 2 1413331 predicted 5.07971214402296 3.0097414647042 inhibitor molregno 1413331 Cc1ccc(C)c(c1)C(O)c2nc(c[nH]2)c3ccccc3 7864 2 1534976 predicted 4.66726342910371 3.19449996756124 inhibitor molregno 1534976 Cc1cccc(c1)c2c[nH]c(n2)C(O)Cc3ccccc3 7877 2 2055025 predicted 3.13882180243363 5.02833778198884 enhancer molregno 2055025 CCCOc1ccn2c(cc(c3ccccn3)c2c1)C(=O)C 11371 3 218132 predicted 3 5.27225828608166 enhancer molregno 218132 COc1ccc(cc1OC)C2(O)N3CCN=C3c4ccccc24 25 2 869633 actual 4.857 2.00043451177402 inhibitor molregno 869633 O=C(N1CCN(CC1)c2ccccc2)c3ccc4OCOc4c3 5328 5 1413446 predicted 4.34875 3.31888397431964 inhibitor molregno 1413446 COc1ccc(cc1OC)c2csc(n2)C(C)(O)c3ccncc3 8710 2 415422 predicted 5.02075 3.2926988339231 inhibitor molregno 415422 CS(=O)(=O)c1ccc(CC2(O)N3CCN=C3c4ccccc24)cc1 1471 2 830152 actual 3 5.41017446508905 enhancer molregno 830152 COC(=O)C1=C(C)N(C)C(=O)NC1c2c(O)ccc3ccccc23 6541 2 406986 predicted 4.45325108989679 2.80961762871631 inhibitor molregno 406986 Oc1ccc(NC(=O)CCCCN2C(=O)c3ccccc3S2(=O)=O)cc1 3063 2 965205 actual 3 5.2498774732166 enhancer molregno 965205 Cc1ccccc1CSCC(Nc2ccc(cc2[N+](=O)[O-])C(=O)O)C(=O)O 6469 4 1235947 actual 3 5.19426522798427 enhancer molregno 1235947 Cc1ccc(cc1)C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-] 7762 3 1948622 predicted 3.25799536325563 6.52683982466424 enhancer molregno 1948622 NCCCNc1c2ccccc2nc3c4ccccc4[nH]c13 2831 3 1731850 predicted 3.35484662361387 6.03376155560808 enhancer molregno 1731850 NCCCNc1nc2ccccc2c3[nH]c4ccccc4c13 2831 9 247701 predicted 3.11210406157335 6.22967072086855 enhancer molregno 247701 CN(C)CCNc1ccc2ncn3c4ccccc4C(=O)c1c23 770 10 1074986 predicted 4.72325 2.00043451177402 inhibitor molregno 1074986 COCCNc1ccc2cc([nH]c2c1)c3n[nH]c4ccccc34 7183 2 623075 predicted 3.55604308011554 5.31441514187556 enhancer molregno 623075 NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4CCNC4 4312 2 948198 actual 3 5.10473535052001 enhancer molregno 948198 Cc1ccc(cc1)C(=O)c2c3ccc(N)cc3nn2CCC(=O)N 6685 12 1223033 actual 3 8.99995656838041 enhancer molregno 1223033 Cc1cccc(C)c1NC(=O)CNC(=O)c2ccc3[nH]cnc3c2 7834 3 1609752 predicted 3.20597718523608 6.3352370735241 enhancer molregno 1609752 COc1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 87 2 1377516 predicted 4.458 2.77892408507587 inhibitor drug MESOCARB CC(Cc1ccccc1)[N+]2=NO\C(=N/C(=O)Nc3ccccc3)\[CH-]2 6568 2 1281744 predicted 4.49081616237 3.31035288652025 inhibitor molregno 1281744 COc1cc2nncc(c3ccc(NC4CC4)nc3)c2cc1OC 8071 2 418591 predicted 3.13071968632009 5.19859976078395 enhancer molregno 418591 COc1ccc2C(CCc2c1)NC(=O)Nc3cccc4[nH]ncc34 3156 2 1832677 predicted 3.31255658007308 5.76845130698896 enhancer molregno 1832677 COc1cccc(CNC(=O)Nc2ccc(cc2)c3cn[nH]c3)c1 10021 2 1832652 predicted 3.31255658007308 5.76845130698896 enhancer molregno 1832652 COc1ccccc1CNC(=O)Nc2ccc(cc2)c3cn[nH]c3 10021 2 1832653 predicted 3.33489713158606 5.76845130698896 enhancer molregno 1832653 COc1ccc(CNC(=O)Nc2ccc(cc2)c3cn[nH]c3)cc1 10021 2 1681489 predicted 4.9126005154284 3.58652563050321 inhibitor molregno 1681489 CCn1c(C)nc2cc(ccc12)C(=O)N\N=C\c3ccc(O)cc3 5917 10 143375 predicted 3.04686222296398 4.98921629488845 enhancer molregno 143375 CN1C(=O)N(CC=C)C(=O)c2c1nc(c3ccccc3)n2CC=C 362 3 1988138 predicted 4.6045 2.8122118559676 inhibitor molregno 1988138 Nc1nccn2c(nc(c3ccc(CC(=O)O)cc3)c12)C4CCC4 7432 2 1521683 predicted 3 6.33371773072506 enhancer molregno 1521683 OCC(NC(=O)Nc1ccc(cc1)c2cn[nH]c2)c3ccccc3 9135 2 1697912 actual 6.065 2.00043451177402 inhibitor molregno 1697912 COc1cc(\C=N\n2c(C)nnc2S)ccc1OCc3ccccc3 5881 16 2036562 predicted 3.00571968632008 5.11858856428182 enhancer molregno 2036562 NC1=NC2(CO1)c3cc(Nc4ccccn4)ccc3OCC25COC5 10907 2 1110431 actual 3 5.52476288915489 enhancer molregno 1110431 CCc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1 5803 2 969674 actual 3 5.30756086282294 enhancer molregno 969674 CCc1nnc(NC(=O)CSc2nc3cc4OCCOc4cc3cc2C)s1 6236 11 1696731 predicted 4.35695266817931 3.01878137374332 inhibitor molregno 1696731 CCO\C(=C/1\C(C(=C(SCc2cc(O)[nH]n2)N=C1C)C#N)c3cccs3)\O 5131 17 915599 predicted 4.40830258369718 2.51631327632422 inhibitor molregno 915599 CCC1=C(O)N(CC=C)C(=NC1=O)SCC(=O)Nc2nc3ccccc3s2 6820 4 1032447 actual 5.56 2.00043451177402 inhibitor molregno 1032447 CCSc1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N(C)c3ccccc3)s1 5032 4 1413257 predicted 4.35725066962833 2.18667388785895 inhibitor molregno 1413257 CCC1=C(O)N(C(=NC1=O)SCC(=O)Nc2cc(C)on2)c3ccccc3 8726 2 837876 actual 3 5.30756086282294 enhancer molregno 837876 CCOc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1 5803 3 758379 actual 3 5.01737409606942 enhancer molregno 758379 Cl.COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCN)[N+](=O)[O-] 4778 18 758379 actual 3 5.01737409606942 enhancer molregno 758379 Cl.COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCN)[N+](=O)[O-] 4778 18 966450 actual 6.598 2.00043451177402 inhibitor molregno 966450 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3ccc(cc3)[N+](=O)[O-] 6028 15 157941 predicted 3.14503727612993 5.15467487157232 enhancer molregno 157941 Cc1cccc2COP(=O)(OCC3OC(C=C3)n4cnc5c(N)ncnc45)Oc12 638 4 61827 predicted 3.11880221082424 5.06555684024198 enhancer molregno 61827 Cc1cccc2COP(=O)(OC[C@H]3O[C@H](C=C3)n4cnc5c(N)ncnc45)Oc12 638 5 1790382 predicted 4.53727835041712 2.5363914257404 inhibitor molregno 1790382 O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n2cnc3c(ncnc23)c4ccc5cc[nH]c5c4 67 3 1992908 predicted 4.46496968632009 3.09164634404824 inhibitor molregno 1992908 NCCCNc1cccc2ccc(nc12)c3nnc4ccccn34 10986 4 1793347 predicted 4.90525 3.195525757068 inhibitor molregno 1793347 NCCCNc1nc(nc2ccccc12)c3ccc4[nH]ncc4c3 9943 7 73996 predicted 3.19756659753867 6.23295095042074 enhancer molregno 73996 CC1(C)N(C(=O)N)c2ccccc2n3cnc(c4noc(n4)C5CC5)c13 724 17 1820151 predicted 4.77183201953293 2.49934025076356 inhibitor molregno 1820151 Cc1n[nH]c(C)c1S(=O)(=O)Nc2ccc(cc2)c3ccc4c(N)n[nH]c4c3 9854 2 800040 actual 3 5.05217801166507 enhancer molregno 800040 Cc1cccc(c1)n2nc(c(N3CCN(CC3)C(=O)c4occc4)[n+]2[O-])[N+](=O)[O-] 5778 8 2092672 predicted 4.96975 2.86255158890719 inhibitor molregno 2092672 C(Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4 11646 3 239325 predicted 4.42762622370163 2.86433526013918 inhibitor molregno 239325 NC(=N)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1 144 3 801059 predicted 3.1714158163637 5.76862906234543 enhancer molregno 801059 OCC1C(CO)[C@@H]2c3ccccc3[C@H]1c4ccccc24 7054 3 969433 actual 3 5.28806501849961 enhancer molregno 969433 COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2 5514 7 1960702 predicted 3.58867677889675 5.00647152935218 enhancer molregno 1960702 Cl.Cc1[nH]c2ccc(Br)cc2c1CCNCc3ccccc3 10802 4 1960701 predicted 3.04514709162459 5.21697048960363 enhancer molregno 1960701 Cl.Cc1c(CCN)c2cc(Br)ccc2n1Cc3ccccc3 1845 4 1237108 predicted 3 5.10832994717113 enhancer molregno 1237108 CC(C)(C)Cc1c(nc2ccc(Br)cn12)c3ccccc3 7874 3 1307509 predicted 3 5.07528361738533 enhancer molregno 1307509 CCCc1nc2c(C)cc(Br)cn2c1Cc3ccccc3 8695 7 745211 actual 3 8.99995656838041 enhancer molregno 745211 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(Br)cc3)N 5693 5 711507 predicted 3 5.30671965355503 enhancer molregno 711507 Brc1cnn2cc(cnc12)c3ccc(OCCN4CCOCC4)cc3 1461 8 243975 predicted 3 5.06579314501861 enhancer molregno 243975 CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 206 4 244220 predicted 3 5.09683304103277 enhancer molregno 244220 CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 206 4 1057391 predicted 3.20143369300393 5.34468883710601 enhancer molregno 1057391 CNC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7102 4 1057390 predicted 3.25056039243648 5.34468883710601 enhancer molregno 1057390 CNC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7102 10 1057388 predicted 3.25056039243648 5.34468883710601 enhancer molregno 1057388 CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7102 10 1057389 predicted 3.24871814120776 5.34468883710601 enhancer molregno 1057389 CNC[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1 7102 9 1763104 predicted 3.27522968449235 5.31877494582255 enhancer molregno 1763104 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc3ncsc3c4cc(Cl)cc(Cl)c4 9907 4 1202586 predicted 3.22379341211643 6.23112424508563 enhancer molregno 1202586 Cc1ccc(\C(=N\O)\NCC2CCCO2)c(Oc3cc(Cl)ccc3Cl)n1 7692 2 1569743 predicted 5.6685 2.60714663402839 inhibitor molregno 1569743 CCOC(=O)c1ccc(N2CCN(CC2)C(=O)NS(=O)(=O)c3ccc(Cl)s3)c(Cl)c1 9271 2 561840 predicted 3.05690977545327 5.00359582199732 enhancer molregno 561840 Clc1cccc(OC(C2CCNCC2)c3ccccc3)c1Cl 853 5 253270 predicted 3.22067018137998 4.99375646010759 enhancer molregno 253270 Clc1ccc(OC(C2CCNCC2)c3ccccc3)cc1Cl 853 4 963211 actual 3 5.78837041556533 enhancer molregno 963211 CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 6193 4 426422 predicted 3.21443489471165 5.64940242226465 enhancer molregno 426422 F[C@@H]1C[C@](C1)(c2ccc(Cl)cc2)c3nnc(C4CC4)n3C5CC5 3305 3 1032456 actual 4.75 2.00043451177402 inhibitor molregno 1032456 Clc1ccc(CC(=O)N2CCN(CC2)c3ccccc3)cc1 5830 7 1427093 predicted 4.458 3.18407952411989 inhibitor molregno 1427093 Clc1cccc(CC(=O)Nc2ccccc2N3CCOCC3)c1 8790 2 488495 predicted 5.79334941235771 2.92860341530973 inhibitor molregno 488495 Clc1ccccc1OC2CCN(CC2)C(=O)Nc3ccccc3 3729 2 906515 actual 3 8.99995656838041 enhancer molregno 906515 Cl.CCN(CC)CC(=O)N1c2ccccc2Sc3ccc(Cl)cc13 1353 3 906515 actual 3 8.99995656838041 enhancer molregno 906515 Cl.CCN(CC)CC(=O)N1c2ccccc2Sc3ccc(Cl)cc13 1353 3 948771 actual 3 5.95424250943933 enhancer molregno 948771 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(Cl)cc3)N 5693 5 723428 actual 3 5.47712125471966 enhancer molregno 723428 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccccc3Cl)N 5693 5 96398 predicted 3.07310745597552 5.09361719823153 enhancer molregno 96398 CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(Cl)cc3[nH]2 891 5 1366795 predicted 4.3305 3.36618982331373 inhibitor molregno 1366795 COC1=NC(=O)c2sc(nc2N1Cc3cccc(Cl)c3C)N4CCOCC4 8634 6 1754602 predicted 4.90343050529343 3.72082720639657 inhibitor molregno 1754602 CN1CCN(CC1)c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-] 9777 4 1335782 predicted 3.36643940710603 5.40189884994693 enhancer molregno 1335782 Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccccc4c3 8483 2 799453 predicted 5.907 2.00043451177402 inhibitor molregno 799453 Oc1ccc(cc1)N2CCN(CC(=O)Nc3cc(ccc3Cl)[N+](=O)[O-])CC2 5510 16 893062 actual 3 5.30756086282294 enhancer molregno 893062 COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1 5514 8 799923 actual 3 5.2498774732166 enhancer molregno 799923 Clc1ccccc1Cc2noc(CN3CCN(CC3)c4cnccn4)n2 6474 4 1516055 predicted 3.06821770352998 5.01804447658883 enhancer molregno 1516055 C[C@@H](O)[C@H](N)C(=O)NNc1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2 9056 3 822553 actual 3 5.21260809288144 enhancer molregno 822553 COc1cc(C=O)ccc1OCCOCCOc2ccccc2Cl 6246 12 321931 predicted 3.37300867321979 5.28430726001561 enhancer molregno 321931 COc1c(N2CCN(C)CC2)c(F)cc3C(=O)C(=CN(\C=C\F)c13)C(=O)O 98 3 321673 predicted 3.37300867321979 5.28430726001561 enhancer molregno 321673 COc1c(N2CCN(C)CC2)c(F)cc3C(=O)C(=CN(\C=C/F)c13)C(=O)O 98 5 252707 predicted 3 5.02896525035005 enhancer molregno 252707 Fc1ccc(OC(C2CCCNC2)c3ccc(F)cc3)cc1 818 4 273170 predicted 5.19364087409443 3.24681107569041 inhibitor molregno 273170 CN1C(=O)C=C(c2cc3c(N[C@@H]4CCCC[C@]34C)cc12)C(F)(F)F 545 2 272548 predicted 4.97979348399621 3.2204352344243 inhibitor molregno 272548 C[C@H]1CC[C@H]2Nc3cc4N(C)C(=O)C=C(c4cc3[C@H]2C1)C(F)(F)F 545 7 1427488 predicted 4.9365 3.57497885900387 inhibitor molregno 1427488 Fc1cccc(CC(=O)Nc2ccccc2N3CCCC3)c1 6845 2 839592 predicted 4.9365 3.23549750246026 inhibitor molregno 839592 Fc1ccc(CC(=O)Nc2ccccc2N3CCCC3)cc1 6845 4 1427473 predicted 4.39230927771128 2.70064411127639 inhibitor molregno 1427473 FC(C(=O)Nc1ccccc1N2CCCC2)c3ccccc3 8792 2 1032059 actual 3 5.30756086282294 enhancer molregno 1032059 COC(=O)c1cc2c(ccn2c3ccc(F)cc3)n1CC(C)C 6457 12 40962 predicted 4.396 2.609543099852 inhibitor molregno 40962 Fc1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2 1260 30 40060 predicted 4.29234265611386 2.7278515866441 inhibitor molregno 40060 Fc1ccccc1N2CCN(Cc3c[nH]c4ncccc34)CC2 1260 30 977187 predicted 5.566 3.30508707717869 inhibitor molregno 977187 CCCC(=O)NCc1nc2cccnc2n1Cc3ccc(F)cc3 6174 2 775618 actual 3 5.47712125471966 enhancer molregno 775618 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(F)cc3)N 5693 3 96708 predicted 3.06434676874884 4.98470518123408 enhancer molregno 96708 CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(F)cc3[nH]2 891 6 2035671 predicted 4.31128646294736 3.25150849263668 inhibitor molregno 2035671 Cc1c(sc2ncnc(Nc3ccc(F)cc3OCCO)c12)C(=O)NCCO 11012 2 862717 actual 3 5.10473535052001 enhancer molregno 862717 Cl.CN(C)Cc1cc2c(ccc3ccccc23)cc1C 5927 11 862717 actual 3 5.10473535052001 enhancer molregno 862717 Cl.CN(C)Cc1cc2c(ccc3ccccc23)cc1C 5927 11 588937 predicted 4.66831309447111 2.89118105575084 inhibitor molregno 588937 [I-].CN1\C(=C\c2cccc[n+]2C)\C=Cc3cc(C)ccc13 4099 2 591133 predicted 4.44666808333535 2.78121031948407 inhibitor molregno 591133 CC(C)CC1Nc2ccccc2c3ccnc4[nH]cc1c34 4194 2 591135 predicted 4.385 2.8820167207675 inhibitor molregno 591135 CC(C)(C)C1Nc2ccccc2c3ccnc4[nH]cc1c34 4193 2 1209232 predicted 4.45252733984431 4.19232698612387 inhibitor molregno 1209232 CN(C)Cc1cn(nc1c2ccccc2)c3ccccc3 7811 2 982067 actual 5.686 2.00043451177402 inhibitor molregno 982067 CCN(CC)c1ccc(cc1)N=C2C(=O)Nc3ccccc23 5715 32 591205 predicted 4.64628357275927 2.67940997662167 inhibitor molregno 591205 OCCCCC1Nc2ccccc2c3ccnc4[nH]cc1c34 4196 2 1072965 predicted 3.17700325907936 5.04366295009262 enhancer molregno 1072965 CC(C)C(O)(c1ccc2cc(ccc2c1)C(=O)N)c3c[nH]cn3 7168 3 1200159 predicted 4.97216026640342 3.0188754327499 inhibitor molregno 1200159 Cc1ccc(\C(=N\O)\N2CC=CC2)c(OCc3ccccc3)n1 7701 2 1790249 predicted 4.72775 2.50063605100154 inhibitor molregno 1790249 CCCCCNCc1ccc2C(=O)c3nccnc3C(=O)c2c1 9968 3 1030987 actual 4.723 2.00043451177402 inhibitor molregno 1030987 CCCn1c(NCc2ccc3OCOc3c2)nc4ccccc14 5365 8 2030215 predicted 4.30609049265265 2.83408380454004 inhibitor molregno 2030215 CN(C)CCNc1nc2cc(ccc2c3ccccc13)C(=O)O 11133 2 1019248 predicted 4.46463579870289 2.71177409354067 inhibitor molregno 1019248 Cc1cc(C)c2N(CC(=O)Nc3ccccc3C)C(=O)CSc2n1 6999 2 47342 predicted 4.60820595422031 3.9079254215264 inhibitor molregno 47342 C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3 977 2 47305 predicted 5.40974349815004 3.37048345580367 inhibitor molregno 47305 C[C@@H](NC(=O)N1C(CC1=O)SCc2ccncc2)c3ccccc3 977 3 47343 predicted 5.40974349815004 3.22049905818943 inhibitor molregno 47343 C[C@@H](NC(=O)N1C(CC1=O)SCc2cccnc2)c3ccccc3 977 2 1103165 actual 6.037 2.00043451177402 inhibitor molregno 1103165 CCCCC(=O)NNC(=O)N1c2ccccc2Sc3ccccc13 7328 3 873862 actual 4.835 2.00043451177402 inhibitor molregno 873862 CN(C)c1ccc(NC(=O)CCN2C(=S)Oc3ccccc23)cc1 5175 9 159865 predicted 4.36759609889002 2.83524282942247 inhibitor molregno 159865 CS[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O 14 6 755925 actual 7.172 2.00043451177402 inhibitor molregno 755925 COc1ccc(C(=O)N2CCN=C2SCc3cccnc3)c(OC)c1 5766 2 1092979 actual 7.369 2.00043451177402 inhibitor molregno 1092979 COc1cccc(OC)c1C(=O)N2CCN=C2SCc3cccnc3 5766 3 791435 predicted 7.1335933777339 2.52949173889588 inhibitor molregno 791435 COc1ccc(cc1OC)C(=O)N2CCN=C2SCc3cccnc3 5766 3 800960 predicted 7.23994 2.71957462768048 inhibitor molregno 800960 COc1cccc(C(=O)N2CCN=C2SCc3cccnc3)c1OC 5766 5 752196 actual 6.813 2.00043451177402 inhibitor molregno 752196 COc1cc(OC)cc(c1)C(=O)N2CCN=C2SCc3cccnc3 5766 6 906700 actual 3 5 enhancer molregno 906700 CCOc1ccc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)cc1 6166 9 2042789 predicted 5.104 2.7208392197446 inhibitor molregno 2042789 O[C@@H]1CC[C@H](CC1)NC(=O)c2ccc(O)c3[nH]c(nc23)c4cccs4 11305 2 914443 actual 5.978 2.00043451177402 inhibitor molregno 914443 CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2 6455 4 963287 actual 3 8.99995656838041 enhancer molregno 963287 COc1ccc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)cc1OC 6166 13 395445 predicted 5.30001979282756 3.29658248312632 inhibitor molregno 395445 COc1ccc(cc1N)c2nnsc2c3cc(OC)c(OC)c(OC)c3 2994 4 395439 predicted 4.47731976351679 3.46540835128435 inhibitor molregno 395439 COc1ccc(cc1N)c2snnc2c3cc(OC)c(OC)c(OC)c3 2994 19 842941 actual 3 5.23113882538659 enhancer molregno 842941 COc1ccc(\C=C\C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC 5404 10 849038 actual 5.298 2.00043451177402 inhibitor molregno 849038 COc1ccc(cc1)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(=O)O 7286 6 1003321 actual 3 5.10473535052001 enhancer molregno 1003321 O=S(=O)(N1CCOCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 5938 8 1975581 predicted 3.26221147968951 4.98455577961396 enhancer molregno 1975581 CC(Cc1oc(cc1)C(=O)Oc2ccc(cc2)C(=N)N)C(=O)NCC(=O)O 11099 3 885343 actual 3 5.15806815492241 enhancer molregno 885343 Oc1cc2OCOc2cc1CN3CCN(CC3)S(=O)(=O)c4ccccc4[N+](=O)[O-] 6144 15 1020062 actual 3 5.54967192186827 enhancer molregno 1020062 CCN(CC)C(=O)c1csc(Nc2cccc3ccccc23)n1 6249 6 822772 actual 3 8.99995656838041 enhancer molregno 822772 CN1CCc2nc(SCc3cccc(C)c3)c(cc2C1)C#N 5422 8 413906 predicted 3.75142412209964 6.43381134900309 enhancer molregno 413906 CNCCNc1nc2cc3ccccc3cc2n4c(C)cnc14 3115 4 384069 predicted 3.61234153335048 6.43381134900309 enhancer molregno 384069 CNCCNc1nc2cc3ccccc3cc2c4c(C)cnn14 2913 2 633898 predicted 3.10603351085047 5.3164991515757 enhancer molregno 633898 CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4cccc5[nH]ccc45 4394 3 633825 predicted 3.12844937318837 5.3164991515757 enhancer molregno 633825 CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]ccc5c4 4394 4 632919 predicted 3 5.21811506544369 enhancer molregno 632919 CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5[nH]ccc5c4 4394 3 2003414 predicted 3.22381616237 5.21221788965674 enhancer molregno 2003414 CNCC(Nc1ncnc2c(cccc12)C(=O)N)c3ccccc3 10963 3 1074535 predicted 3.02594756908351 5.44817468149314 enhancer molregno 1074535 CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c4ccccc14 7178 3 1987560 predicted 3.23110889106638 5.09748388592907 enhancer molregno 1987560 C\C=C\c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12 11149 2 2005850 predicted 4.9335 2.70096626325729 inhibitor molregno 2005850 CN1C(=O)C=C(N=C1OC[C@H]2CCN(C2)c3ccsc3)c4ccncn4 11210 2 986068 actual 3 8.99995656838041 enhancer molregno 986068 CC(C)(C)C1=NN=C2SC(=NN2C1=O)SCC(=O)N3CCc4ccccc34 7204 6 124152 predicted 4.75259101796465 2.49171453650645 inhibitor molregno 124152 CCOC(=O)Nc1cc2NCC(=Nc2c(NC(=O)C)n1)c3ccccc3 937 3 3955 predicted 4.49316808333535 3.62096510014833 inhibitor molregno 3955 O=C1[C@H](CCN1CCNc2ccncc2)NS(=O)(=O)c3cc4ncccc4s3 1467 2 3954 predicted 4.49316808333535 4.59183892301704 both molregno 3954 O=C1[C@H](CCN1CCNc2ccncc2)NS(=O)(=O)c3cc4cccnc4s3 1467 2 320978 predicted 3.02139343939756 5.27743467509293 enhancer molregno 320978 Cc1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1 2495 4 573820 predicted 4.86131403628301 3.76409211970211 inhibitor molregno 573820 Cc1cccc(c1)c2ccc3\C(=N\O)\CC(C)(C)c3c2 4015 2 171078 predicted 4.4159829612694 3.08615494159109 inhibitor molregno 171078 Cc1ccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2c1 2100 4 1174371 predicted 3.29241351253418 5.25445072821098 enhancer molregno 1174371 CC1(CCO)Cc2ccccc2C(=O)N1c3ccccc3 7629 3 315651 predicted 3.58975 5.23999055505544 enhancer molregno 315651 CN1[C@@H]([C@@H](O)c2ccccc2)[C@H](CC1=O)c3ccccc3 2459 2 424916 predicted 4.56580927771128 2.4515817330265 inhibitor molregno 424916 CN1CCc2cc(O)c(O)c3Cc4ccccc4CC1c23 2652 3 806217 actual 3 5.30756086282294 enhancer molregno 806217 Cl.CN(C)CCOc1ccc2C(=O)Cc3ccccc3Sc2c1 5781 6 882435 actual 3 8.99995656838041 enhancer molregno 882435 COCCCNC(=O)Cc1coc2ccc3ccccc3c12 4799 5 1025036 actual 3 5.10473535052001 enhancer molregno 1025036 COc1cccc(C2SCC(=O)N2c3ccc(C)cc3)c1OC 285 5 446076 predicted 3.1689284670961 5.09913580821917 enhancer drug BREOGANINE COc1cc2Oc3c(O)ccc4CCN(C)[C@@H](Cc2cc1O)c34 2652 4 446090 predicted 3.03765515557796 5.09913580821917 enhancer drug CLAVICULINE COc1ccc2C[C@@H]3N(C)CCc4ccc(O)c(Oc2c1O)c34 2652 4 1609178 predicted 4.28618540705996 2.82504007880798 inhibitor molregno 1609178 COc1ccc(cc1)[C@H]2CNc3cc(OC)cc(OC)c3C2=O 9437 5 46676 predicted 3 5.23475941399931 enhancer molregno 46676 COc1cc(OC)c(\C(=N\O)\C=C\c2ccccc2)c(OC)c1 540 2 216519 predicted 4.33275 3.85823206902076 inhibitor molregno 216519 [Na+].[O-]C(=O)Cc1ccc2CC(CNS(=O)(=O)c3ccccc3)Cc2c1 575 2 942056 actual 3 8.99995656838041 enhancer molregno 942056 COc1ccc(cc1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)O 6571 3 815177 actual 3 8.99995656838041 enhancer molregno 815177 CSc1ccccc1NC(=O)CN(C)CC(=O)Nc2cccc(Br)c2 5514 7 454707 predicted 4.36013554520526 2.73261542545198 inhibitor molregno 454707 CSc1nc(N2CCOCC2)c3cnn(CC(Br)c4ccccc4)c3n1 3669 3 1273381 predicted 3.39475696733747 5.43599113415249 enhancer molregno 1273381 Nc1nc(Cl)c(\C=C\c2ccccc2F)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1 8021 3 1273380 predicted 3.38903728101739 5.43599113415249 enhancer molregno 1273380 Nc1nc(Cl)c(\C=C\c2cccc(F)c2)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1 8021 3 592497 predicted 4.369 2.82424741783141 inhibitor molregno 592497 CC1CCN(CC1)C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2 4186 2 263069 predicted 3.13643540705996 5.09896738607135 enhancer molregno 263069 CN1C2CCC1CC(C2)NC(=O)c3cnc4ccccc4c3Cl 1019 3 946782 actual 5.175 2.00043451177402 inhibitor molregno 946782 Clc1ccccc1NC(=O)CN2CCN(CC2)c3ccccc3 2405 2 2004229 predicted 5.26178174818886 2.47815927090755 inhibitor molregno 2004229 OCCCNc1ccc(cc1)N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O 2542 2 1674982 predicted 3 5.11781649842551 enhancer molregno 1674982 COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1Cl 6251 2 1354207 predicted 4.17671358715174 5.39502428939131 enhancer molregno 1354207 Cc1nccc2cc(oc12)c3c(Cl)nc(N)nc3N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O 8483 2 1354205 predicted 4.17671358715174 5.39502428939131 enhancer molregno 1354205 Cc1cc2cc(oc2cn1)c3c(Cl)nc(N)nc3N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O 8483 2 1579321 predicted 3.1206547367176 5.10607771433068 enhancer molregno 1579321 CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1 9323 4 41821 predicted 4.33425 2.75700103583402 inhibitor molregno 41821 CCN(CCCc1ccc(Cl)cc1)c2ccc(cc2)C(=O)O 1003 3 552616 predicted 4.828 4.13311713223638 inhibitor molregno 552616 Cl.OCCN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccc(O)cc3 19 3 1477379 predicted 3.2104829612694 5.71109077182355 enhancer molregno 1477379 COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2ccccc2 8884 2 1477380 predicted 3.2104829612694 5.71109077182355 enhancer molregno 1477380 COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2ccccc2 8884 2 547105 predicted 3.20673417569631 5.11757406732068 enhancer molregno 547105 Cl.CCCCNCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O 125 7 66367 predicted 3.05699470152387 5.38154713993951 enhancer molregno 66367 Nc1c(F)c(N2CCNC(CO)C2)c(F)c3N(C=C(C(=O)O)C(=O)c13)C4CC4 1162 4 1090981 predicted 3 5.0794367842697 enhancer molregno 1090981 CN1CCOc2cc(cnc12)[S+](=O)([O-])N3CCN(CC3)[S+](=O)([O-])c4c(F)cccc4F 7271 2 916250 predicted 5.82 2.00043451177402 inhibitor molregno 916250 CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1 6277 16 2028058 predicted 4.36109797677964 2.90402859950947 inhibitor molregno 2028058 CNc1nc(Nc2ccc3C(=O)N(Cc3c2OC)C(C)(C)O)ncc1C(F)(F)F 11122 2 2070662 predicted 4.37571700449838 3.97434539899714 inhibitor molregno 2070662 CN1C(=O)N(CC(C)(C)C)c2ccc(nc12)c3ccccc3F 9650 2 898623 predicted 3 5.4248443244556 enhancer molregno 898623 CCN(CC)CCN(C(=O)c1occc1)c2nc3ccc(F)cc3s2 3936 2 521723 predicted 4.454 3.20513536674136 inhibitor molregno 521723 Cc1cc(F)ccc1NCc2cc(cc(n2)N3CCOCC3)C(=O)O 3567 3 1267813 predicted 3.04472123955563 5.20467398589519 enhancer molregno 1267813 CC(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1 7983 8 167355 predicted 3.46505487595942 5.86409141544163 enhancer molregno 167355 Cc1ccc(F)cc1[C@@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O 839 2 167355 predicted 3.46505487595942 5.86409141544163 enhancer molregno 167355 Cc1ccc(F)cc1[C@@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O 839 2 167418 predicted 3.46505487595942 5.86409141544163 enhancer molregno 167418 Cc1ccc(F)cc1[C@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O 839 3 167418 predicted 3.46505487595942 5.86409141544163 enhancer molregno 167418 Cc1ccc(F)cc1[C@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O 839 3 595179 predicted 3.67099286425353 5.23766470464256 enhancer molregno 595179 CC(C)(C)S(=O)(=O)c1ccc2NNC(=C(Nc3cncc(F)c3)c2c1)C(=O)N 4190 5 227822 predicted 4.3855594734352 2.48290314664647 inhibitor molregno 227822 Nc1ccc(cc1)[C@H]2[C@@H]3CCCN[C@@H]3c4ccccc24 435 2 277545 predicted 4.3855594734352 2.48290314664647 inhibitor molregno 277545 Nc1ccc(cc1)[C@@H]2[C@H]3CCCN[C@H]3c4ccccc24 435 2 227821 predicted 4.3855594734352 2.48290314664647 inhibitor molregno 227821 Nc1ccc(cc1)[C@@H]2[C@@H]3CCCN[C@@H]3c4ccccc24 435 2 319707 predicted 4.3855594734352 2.48290314664647 inhibitor molregno 319707 Nc1cccc(c1)c2ccc3C4CNCC(C4)Cc3c2 2458 3 832231 predicted 4.59203063169585 2.4602524644024 inhibitor molregno 832231 CN1[C@@H](C\C(=N\O)\C[C@@H]1c2ccccc2)c3ccccc3.CC4(C)[C@@H]5CC[C@@]4(CS(=O)(=O)O)C(=O)C5 6263 5 798066 actual 5.812 2.00043451177402 inhibitor molregno 798066 COc1cccc(c1)C(=O)Nc2ccccc2N3CCCC3 5690 5 1000842 actual 3 5.21260809288144 enhancer molregno 1000842 CCCCC(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23 4838 12 791638 actual 4.813 2.00043451177402 inhibitor molregno 791638 COc1ccc(CNC(=O)c2ccc3SCCN(C)c3c2)cc1 5373 5 814909 actual 3 5.23113882538659 enhancer molregno 814909 CC(O)[C@H]1CNC(=O)C(=O)N1CCc2cccc3ccccc23 6175 3 995066 predicted 4.912 2.00043451177402 inhibitor molregno 995066 CCCN1C(Nc2ccccc2C1=O)c3ccc(OC)cc3O 5279 14 812077 actual 3 5.15806815492241 enhancer molregno 812077 O=C(Nc1cccc2ccccc12)N3CCC4(CC3)OCCO4 3729 10 991077 actual 3 5.36797678529459 enhancer molregno 991077 [Cl-].CCOC(=O)c1c2CCCCc2sc1NC(=O)C[n+]3ccccc3 2580 3 1352364 predicted 4.77125 2.91225020508442 inhibitor molregno 1352364 CCCOc1ccc2C(=NCCc2c1)c3ccc(cc3)S(=O)(=O)N 8585 6 110203 predicted 4.1935 5.13446733350127 both molregno 110203 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3 1210 4 110234 predicted 4.1935 5.13446733350127 enhancer molregno 110234 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3ccc[n+](C)c3 1210 4 110725 predicted 4.1935 5.13446733350127 both molregno 110725 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cccc[n+]3C 1210 4 110317 predicted 3.59675 5.13446733350127 enhancer molregno 110317 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\C[n+]3ccccc3 1210 8 951813 predicted 5.554 2.00043451177402 inhibitor molregno 951813 CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc12 5077 25 1701043 predicted 5.06975 3.28274448984068 inhibitor molregno 1701043 CCOc1cc(\C=N\N=C\c2ccc(O)c(OCC)c2)ccc1O 5272 4 869736 actual 3 4.98262590393058 enhancer molregno 869736 CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 6050 5 1091250 predicted 5.757 2.00043451177402 inhibitor molregno 1091250 OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 2 862860 actual 3 5.03476210625921 enhancer molregno 862860 COc1ccc(NC(=O)NC(C)c2ccc3OCOc3c2)cc1OC 6623 3 867112 actual 5.764 2.00043451177402 inhibitor molregno 867112 COc1cc(NC(=O)Nc2cccc(c2)C(=O)C)cc(OC)c1OC 6186 10 283213 predicted 4.49240091466903 2.50046177078567 inhibitor molregno 283213 CC(C)(C)ONC(=O)c1cc(ccc1O)\N=C\c2cc(O)ccc2O 1928 2 1490320 predicted 3.07414086612585 5.21113361219255 enhancer molregno 1490320 CCC(COc1cccc(c1)[N+](=O)[O-])OC(=O)NCc2ccccc2 8966 2 1026494 actual 3 8.99995656838041 enhancer molregno 1026494 COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1 6529 4 1111982 actual 3 5.06963592814139 enhancer molregno 1111982 CCOC(=O)c1ccccc1NC(=O)Nc2ccc(OC)c(OC)c2 7386 3 853237 actual 3 5.14017870316504 enhancer molregno 853237 COc1cc(cc(OC)c1OC)C2=NOC(C2)C(=O)NCc3occc3 5171 8 1238031 actual 3 5.0871501757189 enhancer molregno 1238031 COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)Nc2ccc3OCOc3c2 7758 3 729198 actual 3 8.99995656838041 enhancer molregno 729198 Cc1cc(C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])c(C)n1CC3CCCO3 6471 16 509237 predicted 3.06072289966665 5.6814506766696 enhancer molregno 509237 [Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCCC4 3478 7 509306 predicted 3.05548862771453 5.17809920561667 enhancer molregno 509306 [Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCOCC4 3479 6 509309 predicted 3.00381312421339 5.71166522114753 enhancer molregno 509309 [Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCSCC4 3479 7 966874 actual 5.838 2.00043451177402 inhibitor molregno 966874 Cc1ccn2c(NC3CCCC3)c(nc2c1)c4ccncc4 4906 9 894720 predicted 4.36498500216801 2.67645435219634 inhibitor molregno 894720 Cc1ccc2nc(c(NC3CCCC3)n2c1)c4cccnc4 4906 5 1004810 actual 5.139 2.00043451177402 inhibitor molregno 1004810 Cc1ccc2nc(c(NC3CCCC3)n2c1)c4ccccn4 4906 16 920222 actual 5.015 2.00043451177402 inhibitor molregno 920222 Cc1ccn2c(NC3CCCC3)c(nc2c1)c4ccccn4 4906 26 146092 predicted 4.3755 2.99354204983138 inhibitor molregno 146092 C(N1CCN(CC1)c2cccc3[nH]cnc23)c4ccccc4 65 4 243263 predicted 4.44598264357666 3.33435804845042 inhibitor molregno 243263 C(N1CCN(CC1)c2ccccc2)c3c[nH]c4ncccc34 1260 3 44487 predicted 4.82425 2.62389583735098 inhibitor molregno 44487 CN(C)c1ccc(cc1)c2cc3ncccc3c(n2)N(C)C 485 2 576158 predicted 4.39586097975339 2.94170706243053 inhibitor molregno 576158 CN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34 4080 3 1267987 predicted 4.38797766210437 3.23765588847537 inhibitor molregno 1267987 Cc1cc(OC2CCCCC2)nc(Nc3ccc(cc3)C#N)n1 7986 4 1267985 predicted 4.50712319452524 3.29977051546569 inhibitor molregno 1267985 Cc1cnc(Nc2ccc(cc2)C#N)nc1OC3CCCCC3 7986 4 1304680 actual 3 5.15806815492241 enhancer molregno 1304680 COc1ccc(\C=N\N=C/2\CC(C)(C)Cc3nnc(O)cc23)cc1 4739 19 1947884 predicted 4.59610602492206 2.37291326394387 inhibitor molregno 1947884 OCc1cccc(c1)C(=O)NCCCNc2nc3ccccc3[nH]2 6259 2 814960 actual 5.022 2.00043451177402 inhibitor molregno 814960 CSCc1oc(cc1)C(=O)NC(C)c2cnn(c2C)c3ccccn3 6691 4 677399 predicted 3.22765277457147 5.02303523823006 enhancer molregno 677399 Cl.CN(C)CCCNc1ccc(c2nc3ccccc3c(O)c12)[N+](=O)[O-] 2037 3 1101388 predicted 4.42253708141199 3.06755262214484 inhibitor molregno 1101388 NC(=O)C1CCN(CC1)c2nccc(n2)c3ccc4OCCOc4c3 7346 2 940414 predicted 4.8445 2.70052985801137 inhibitor molregno 940414 COCCNc1ncnc2ccc(cc12)c3cccc(NS(=O)(=O)C)c3 4907 9 1107514 actual 7.762 2.00043451177402 inhibitor molregno 1107514 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)N2CCN=C2SCc3cccnc3 5766 7 1092570 actual 3 8.99995656838041 enhancer molregno 1092570 COc1ccc(cc1)c2n[nH]c(SC(CC(=O)NCCO)c3cccs3)n2 7387 3 965181 predicted 5.777 2.00043451177402 inhibitor molregno 965181 O=C(NNS(=O)(=O)c1ccc(cc1)C(=O)NC2CCCC2)c3ccncc3 6473 7 1287733 predicted 4.68752111866508 3.50425392308266 inhibitor molregno 1287733 CCCCN1CN2C(=O)C(C(=O)OCC)C(=O)c3sc4nc(SC)nc1c4c23 8224 2 1270888 predicted 3.92965392594443 7.05721655670416 enhancer molregno 1270888 COc1cc2N=C(CNc3ccc(NS(=O)(=O)C)cc3)NC(=O)c2cc1OC 7998 2 875217 actual 3 8.99995656838041 enhancer molregno 875217 CCOc1ccc(cc1)N(CC(=O)Nc2nccs2)S(=O)(=O)c3c(C)onc3C 4809 9 115672 predicted 3.2640175640265 4.98483536281812 enhancer molregno 115672 CC(N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c2ccccc2C)C(=O)NO 2180 2 794107 actual 3 5.30756086282294 enhancer molregno 794107 Cl.Cn1c(CN2CCCC2)nc3cc(NC(=O)c4cccs4)ccc13 4807 10 955255 actual 3 8.99995656838041 enhancer molregno 955255 Cc1cccc(C)c1NC(=O)CNc2ncnc3sc(C)c(C)c23 3585 2 288540 predicted 4.30851354954909 2.43532760677796 inhibitor molregno 288540 CSc1sc(cc1c2csc(NCCCc3ccccc3)n2)C(=N)N 722 2 1522496 predicted 4.30525 2.97635737852628 inhibitor molregno 1522496 O=C(NC1CCCCC1)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2 6586 3 775024 actual 3 5.23113882538659 enhancer molregno 775024 CCCCc1nnc(NC(=O)CSC2=NC(=O)C=C(N)N2c3ccccc3)s1 5378 5 1838801 predicted 3.13676327147666 5.10493817326352 enhancer molregno 1838801 N[C@H]1CCS(=O)(=O)C[C@H]1Nc2cnc(C(=O)N)c(n2)c3cc4ccccc4[nH]3 10056 2 1440070 predicted 4.96975 2.91506442052189 inhibitor molregno 1440070 C(Cc1c[nH]cn1)Nc2nnc(NCCc3c[nH]cn3)c4ccccc24 8837 2 420348 predicted 4.47402534486842 2.65411500599912 inhibitor drug MAGNOLIGNAN OCC(O)Cc1ccc(O)c(c1)c2ccc(O)c(CC=C)c2 3149 4 759116 actual 3 5.12240640009291 enhancer molregno 759116 COC(=O)c1cc(COC(=O)COc2ccc(C)c(C)c2)oc1C 6857 2 189999 predicted 4.57795074905607 2.84428547041948 inhibitor molregno 189999 CCCc1c(O)c(ccc1OCCc2cccc(O)c2O)C(=O)O 1943 3 1064350 predicted 3.04671520346922 5.00294192400216 enhancer molregno 1064350 CCCS(=O)(=O)Oc1ccc(Oc2ccc(cc2)S(=O)(=O)CC3CS3)cc1 7122 6 1083357 actual 3 5.01737409606942 enhancer molregno 1083357 Cl.OCCCCNCc1cc(Br)ccc1OCc2ccccc2F 7203 5 303824 predicted 3.04597567310643 6.35207584496158 enhancer molregno 303824 COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c12 2370 7 1781283 predicted 3 6.4872910195832 enhancer molregno 1781283 CNC(=O)c1sc(nc1C(=O)O)N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](C2)OC 9872 4 320939 predicted 3.11134241609587 5.09346539856692 enhancer molregno 320939 CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)nc(F)nc13 2495 4 176210 predicted 3.15392882568233 5.0919098672938 enhancer molregno 176210 CC(N1CC[C@H]1[C@@H](N)c2cccc(Cl)c2)c3ccccc3 6 5 1834242 predicted 4.4675 2.81249377579148 inhibitor molregno 1834242 COc1ccc(CNc2nc(ncc2C=O)N3CCC[C@H]3CO)cc1Cl 10023 2 2029706 predicted 4.73720549708373 3.39718181444423 inhibitor molregno 2029706 COc1cc(cc(F)c1F)c2ccc(F)c(CN[C@@H](CO)C(C)C)n2 11032 2 415290 predicted 3.02653701271522 5.08186560205168 enhancer molregno 415290 CC[C@@H]1COc2c(ccc3NC(=O)C=C(c23)C(F)(F)F)N1CC(C)(C)O 3126 2 347908 predicted 3 5.22662970144336 enhancer molregno 347908 FC12CC3(F)CC(F)(C1)CC(C3)(C2)NCC(=O)N4[C@H](CC[C@H]4C#N)C#N 2672 2 1438930 predicted 3.17196425936699 5.02367825118549 enhancer molregno 1438930 CCNc1nc(Nc2cnc(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F 8819 2 1028311 actual 5.924 2.00043451177402 inhibitor molregno 1028311 CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1 5683 13 2093127 predicted 4.487931746836 2.77919270521411 inhibitor molregno 2093127 CCN1C=C(C(=O)C)C(=O)c2cc(F)c(cc12)N3CCCCC3 11658 4 1096972 actual 5.56 2.00043451177402 inhibitor molregno 1096972 CSCc1oc(cc1)C(=O)N2CCCC(C2)Nc3ccc(F)cc3 5706 5 2053241 predicted 3.06996017414851 5.47071039352057 enhancer molregno 2053241 COc1cccc(c1)S(=O)(=O)N2CCN(CC2)c3ccc(F)c(OC)c3 5132 2 776837 actual 4.71 2.00043451177402 inhibitor molregno 776837 Fc1cccc(NC2CCCN(C2)C(=O)c3[nH]nc4CCCc34)c1 5706 2 686739 predicted 4.55517888600572 3.30793055631054 inhibitor molregno 686739 Cc1cc(nn1C)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2 4488 3 2087198 predicted 5.14925033481416 3.34407756364656 inhibitor molregno 2087198 Cc1cc(C)c(Nc2ccc3CCCc3c2)c(C)c1 11580 2 506906 predicted 3.80707957866066 5.08410506669754 enhancer molregno 506906 C(C1CN2CCC1CC2)c3ccc4ccccc4c3 3780 6 966424 actual 3 5.01737409606942 enhancer molregno 966424 Cc1cc(C)cc(c1)n2c(C)c3c(C)nnc(C)c3c2C 5503 10 1111526 actual 5.031 2.00043451177402 inhibitor molregno 1111526 CC1CN(CCN1c2cccc(C)c2)C(=O)c3ccncc3 7259 5 1210002 predicted 4.30125 3.81708111447875 inhibitor molregno 1210002 CC(=O)C1=C(CC(C)(C)CC1=O)NCc2nc3ccccc3[nH]2 7782 3 980278 predicted 6.536 2.28078197358137 inhibitor molregno 980278 COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O 6336 6 832117 actual 6.836 2.00043451177402 inhibitor molregno 832117 COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1 6336 7 1091533 actual 5.258 2.00043451177402 inhibitor molregno 1091533 COc1ccc(OC)c(CNc2ccc3c(c2)nc(C)n3C)c1 5234 4 1117106 predicted 5.05925 2.31997101919294 inhibitor molregno 1117106 CC(C)(C)CNc1ncnc2ccc(cc12)c3oc(CO)cc3 7201 3 1989342 predicted 3.26459560565747 4.9835976540558 enhancer molregno 1989342 COc1ccc(Nc2ccc(CC[C@H]3COC(=N3)N)cc2)cc1 10935 2 94601 predicted 3.10584843577808 5.14122192018776 enhancer molregno 94601 OC1=C(C(=O)NC2CCCCC2)c3nc4ccccc4n3CC1 333 17 560470 predicted 4.57345532420874 4.1709663727657 inhibitor molregno 560470 O=C(CN1C=CC=C(NCc2ccccc2)C1=O)N3CCCC3 3849 2 1578562 predicted 4.39604318086985 3.72450074586818 inhibitor molregno 1578562 CSc1cc(\C=C\c2ccc(OC3CCCCO3)cc2)nc(N)n1 9315 2 2029490 predicted 4.34273500216801 3.65636628402296 inhibitor molregno 2029490 CN1C=CC(=C(O)C1=O)C(=O)NCc2ccccc2N3CCCC3 10887 2 1688805 predicted 4.37225258417542 2.63528474200184 inhibitor molregno 1688805 COc1ccc(OCC(=O)N\N=C\c2ccc(cc2)N(C)C)cc1 5449 12 70173 predicted 3.05307402543044 4.99057978082836 enhancer molregno 70173 CCOC(CN1C=CC(=O)n2nc(cc12)c3ccccc3)OCC 474 2 222203 actual 3 4.98262590393058 enhancer drug RABEPRAZOLE COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C 695 20 1050190 predicted 3 4.98262590393058 enhancer molregno 1050190 COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C 695 2 1038220 predicted 3 4.98262590393058 enhancer chemblDrug DEXRABEPRAZOLE COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C 695 2 1007655 actual 3 5.34748739690298 enhancer molregno 1007655 COc1ccc(NC(=S)N2CCC(CC2)NC(=O)c3occc3)cc1 6794 3 758181 actual 3 5.6886291709978 enhancer molregno 758181 CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)NCc3cccs3 6752 5 963162 actual 3 5.15806815492241 enhancer molregno 963162 CC(=O)N1CN(Cc2ccccn2)Cc3c4CCCCc4sc13 6268 12 855953 predicted 4.43810978429427 3.5939248880039 inhibitor molregno 855953 CCCCN(C)C\C(=C(/C#N)\c1nc(cs1)c2ccccc2)\O 6717 6 269849 predicted 4.34339245614749 4.22910272302158 inhibitor molregno 269849 O=C1CC(CN2CCN(CC2)c3ccccn3)Cc4sccc14 486 4 1089445 predicted 3.0037561062663 6.49283685106011 enhancer molregno 1089445 I.CSC(=Nc1ccccc1)N=C(SCc2ccccc2)N(C)C 7251 18 1289246 predicted 3 6.48278370764632 enhancer molregno 1289246 I.CS\C(=N/c1ccccc1)\N=C(/SCc2ccccc2)\N(C)C 7251 38 551705 predicted 4.43689839997677 3.4242964314873 inhibitor molregno 551705 Cl.Cl.Cc1ccccc1C2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2 823 2 995460 actual 3 8.99995656838041 enhancer molregno 995460 CN(C)CCCNc1cc(C)c(C#N)c2nc3ccccc3n12 5809 7 255447 predicted 4.318 3.29672535243974 inhibitor molregno 255447 Cc1nc(NCc2cccc(c2)N3CCCC3)c4cc[nH]c4n1 1702 3 177606 predicted 4.28910745051714 2.46461718072965 inhibitor molregno 177606 CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccc(OC)cc3 2225 4 928388 actual 3 8.99995656838041 enhancer molregno 928388 CCC(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1c3ccc(OC)cc3 6361 3 1335795 predicted 3.23569606803552 5.53487531626052 enhancer molregno 1335795 Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4ccccc4s3 8483 3 836257 actual 3 5.30756086282294 enhancer molregno 836257 CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)Nc3nc(C)cs3)nn2 6096 6 794721 actual 3 5.6886291709978 enhancer molregno 794721 COc1ccc(OC)c(NC(=O)CSc2nc3N(C)C(=O)N(C)C(=O)c3n2C)c1 4727 3 2061483 predicted 4.30525 3.43774482792302 inhibitor molregno 2061483 CC1(C)OCc2c(Nc3n[nH]c4CCCCc34)nc(nc12)c5cn[nH]c5 11406 5 315803 predicted 4.30757507794762 3.49117593852894 inhibitor molregno 315803 C1CN(CCO1)c2ccc(Nc3nc(NC4CC4)c5[nH]cnc5n3)cc2 2465 4 826676 actual 3 4.98262590393058 enhancer molregno 826676 CN1C(=O)N(C)c2nc(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])n(C)c2C1=O 6312 8 1387325 predicted 4.52277289520049 2.85569307096045 inhibitor molregno 1387325 Br.CCCc1cc2[C@@H]3[C@H](CCc4cc(O)c(O)cc34)NCc2s1 1058 6 546755 predicted 4.49875 3.15195814472222 inhibitor molregno 546755 Cl.CCCc1cc2[C@@H]3[C@H](CCc4cc(O)c(O)cc34)NCc2s1 1058 3 1479173 predicted 4.49875 3.14810986341232 inhibitor molregno 1479173 Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1 1058 2 1479173 predicted 4.49875 3.14810986341232 inhibitor molregno 1479173 Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1 1058 2 287122 predicted 3.55612099766365 5.06883322592758 enhancer molregno 287122 CS(=O)(=O)c1ccc(cc1)c2ccccc2N3CCCCC3 1520 3 1489087 predicted 4.58349206204155 2.57816859108107 inhibitor molregno 1489087 CCCO\N=C(/C)\COc1ccc(Oc2ccccc2)cc1 8948 2 884669 actual 3 4.98262590393058 enhancer molregno 884669 OCCOCCOCCn1c2ccccc2c3ccccc13 6191 6 994687 predicted 4.68402249287192 3.23385185667786 inhibitor molregno 994687 CCCCOC(=O)c1ccc2NC(C3CC=CC3c2c1)C(=O)O 6108 3 1685499 predicted 4.69077391892077 2.2888757542696 inhibitor molregno 1685499 CCOc1ccccc1\N=C\C2=C(O)OC3(CCCCC3)OC2=O 6450 6 1368983 predicted 3 6.19263782347768 enhancer molregno 1368983 CCN1\C(=C\C2=CC(=O)CC(C)(C)C2)\Sc3ccccc13 8657 3 1677433 predicted 4.33425 2.22730956942079 inhibitor molregno 1677433 CC(c1ccc(C)c(C)c1)c2ccc(C)c(C)c2 9563 2 742785 actual 5.807 2.00043451177402 inhibitor molregno 742785 Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N2CCN(CC2)c3ccccc3 5753 2 1203485 predicted 4.54522847707966 3.53891559836779 inhibitor molregno 1203485 CCN1CCN(CC1)C(c2ccc(Cl)cc2)c3cccnc3 7733 2 1174116 predicted 4.60473488162249 3.01758596548791 inhibitor molregno 1174116 OC1(CNC(=O)c2cc(ccc2Cl)c3c[nH]cn3)CCCCCC1 7627 2 513154 predicted 4.4366007068025 2.8354760452209 inhibitor molregno 513154 CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O 3680 5 587878 predicted 3.15258147489679 4.99350998275553 enhancer molregno 587878 Clc1ccccc1CN2CCc3nc(sc3C2)N4CCCCC4 4123 2 1974605 predicted 3.05815778601299 5.09955220961093 enhancer molregno 1974605 CNc1nc(Nc2ccc(cc2C)C(=O)N3CCC(O)CC3)ncc1Cl 10943 2 1974494 predicted 3.601 5.1724086321505 enhancer molregno 1974494 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3CO)ncc1Cl 10926 2 959279 actual 5.033 2.00043451177402 inhibitor molregno 959279 CCC1=C(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2OC1=O 5596 10 959279 actual 5.033 2.00043451177402 inhibitor molregno 959279 CCC1=C(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2OC1=O 5596 10 2003926 predicted 3 5.34008374677459 enhancer molregno 2003926 Cn1ccc(Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)COC(C)(C)C3(F)F)n1 11252 3 2031217 predicted 4.46665711638466 3.35602949209579 inhibitor molregno 2031217 CN1C[C@@H](C[C@H](N)C1c2cc(F)c(F)cc2F)N3Cc4cn(nc4C3)S(=O)(=O)C 11077 2 708049 predicted 4.33425 3.7591556084844 inhibitor molregno 708049 Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccsc3)nc1 4577 2 1763014 predicted 4.29471988247154 3.96873868947078 inhibitor molregno 1763014 CC(C)Nc1ncc2CCN(Cc2n1)C(=O)NCc3cccc(F)c3 9892 2 1008372 actual 5.681 2.00043451177402 inhibitor molregno 1008372 CCC(C)Nc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3ccc(F)cc3 362 4 14256 predicted 3.12248567179634 4.99236697071826 enhancer molregno 14256 COC(=O)C1C2CCC(CC1c3ccc(\C=C/I)cc3)N2C 637 4 171249 predicted 3.02300066962833 5.02308868699872 enhancer molregno 171249 CN1C2CCC1C(C(C2)c3ccccc3)C(=O)OC\C=C/I 637 2 1228837 predicted 4.4471 3.65675649562572 inhibitor molregno 1228837 Cc1ccc(c(C)c1)S(=O)(=O)N2CCC(CC2)c3ccncc3 7888 3 929053 predicted 5.31261846248556 2.83312054750271 inhibitor molregno 929053 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 11 936018 predicted 5.21735 2.9625236321956 inhibitor molregno 936018 CN(C)c1ccc(NC(=O)C2(CCOCC2)c3cccs3)cc1 6331 7 45183 predicted 3.18683447591772 5.08425901647576 enhancer molregno 45183 CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c4ccsc4 603 7 412446 predicted 4.33513009121429 3.48947972285117 inhibitor molregno 412446 CCCOC(=O)C1N2CCC(C2)c3c1[nH]c4ccc(OC)cc34 3118 4 1023421 actual 5.284 2.00043451177402 inhibitor molregno 1023421 COc1cccc(\C=C\2/SC(=NC2=O)N3CCCC(C)C3)c1OC 5903 11 1747772 predicted 4.29559259799337 2.94695285746035 inhibitor molregno 1747772 COc1ccc(OCCN2CCN(CC2)C(=O)c3cccs3)cc1 4936 2 300504 predicted 5.16937755264132 3.65417559739496 inhibitor molregno 300504 COc1ccc(cc1)c2csc(c2)C(=O)NCCN3CCOCC3 2349 5 730721 actual 3 5.2498774732166 enhancer molregno 730721 Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)C)cc2)cc1 5447 5 842244 predicted 5.882 2.00043451177402 inhibitor molregno 842244 COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(cc2)N(C)C 2872 16 982238 actual 5.381 2.00043451177402 inhibitor molregno 982238 CN(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3occc3)cc1 6438 6 764552 actual 5.083 2.00043451177402 inhibitor molregno 764552 CCCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O 4815 5 467821 predicted 3.05189513816703 5.29049143592205 enhancer molregno 467821 CC(C)(C)c1ccc(CS(=O)(=O)CC(=O)\N=C/2\SC=C(CC(=O)O)N2O)cc1 3607 2 952187 actual 3 8.99995656838041 enhancer molregno 952187 CCSCC1COC(=N1)c2cccn2Cc3ccc(C)cc3 6881 7 1093813 actual 5.902 2.00043451177402 inhibitor drug TRIMEPRAZINE TARTRATE CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 5058 8 749354 actual 5.232 2.00043451177402 inhibitor molregno 749354 CCn1cnc2cc(NCc3ccc(cc3)N(C)C)ccc12 4688 22 677383 predicted 4.4365594734352 2.52332655345884 inhibitor molregno 677383 Cl.Cl.CN(C)CCCNc1ccc(N)c2nc3ccccc3c(O)c12 2021 3 1337538 predicted 3.10257458252574 5.31745691034531 enhancer molregno 1337538 Cc1cccc(NC(=O)c2cc(N)ccc2N3CCCCC3)n1 8499 5 1685736 actual 5.587 2.00043451177402 inhibitor molregno 1685736 C\C(=N/NC(=O)CCCNc1cccc(C)c1)\c2ccncc2 7320 3 888530 actual 5.357 2.00043451177402 inhibitor molregno 888530 Cc1ccc(cc1)c2oc(NCCN3CCCCC3)c(n2)C#N 5250 10 2035292 predicted 4.3076587081934 2.89254244515153 inhibitor molregno 2035292 C1CCc2nc(Nc3ccc(cc3)[C@H]4CNCCO4)ncc2C1 10952 3 2093305 predicted 3.02224796817189 5.21422161783956 enhancer molregno 2093305 CN1CCCN(CC1)\C=C\2/CCN3C2=NC(=O)c4ccccc34 11665 2 1704429 predicted 4.984 2.92214911967468 inhibitor molregno 1704429 Cl.Cl.C(COc1ccc(OCCCn2ccnc2)cc1)Cn3ccnc3 7963 3 1274651 predicted 3.08703050632595 5.12596665756765 enhancer molregno 1274651 COc1cc(C)c2nc3[nH]nc(C)c3c(NC4CCOCC4)c2c1 8027 26 1200863 predicted 4.984 3.56376454508582 inhibitor molregno 1200863 CCOc1ccccc1c2occ(CNCCCn3ccnc3)n2 7728 2 415975 predicted 5.04189469488989 3.67582985007459 inhibitor molregno 415975 [O-][N+](=O)c1ccc(cc1NCCc2ccccc2)N3CCNCC3 3136 2 447818 predicted 3.03752733984431 5.25573616785083 enhancer molregno 447818 Cc1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2 3600 4 185925 predicted 4.2991984224234 3.09296219584967 inhibitor molregno 185925 CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2ccncc2 1908 5 440175 predicted 4.33005413759625 3.16524105499529 inhibitor molregno 440175 CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2cccnc2 1908 13 1019781 predicted 6.53 2.00043451177402 inhibitor molregno 1019781 CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 6007 7 158157 predicted 3.17425010286828 5.06987906638481 enhancer molregno 158157 CN1N=CC2=C(OCCCN2C(=O)CNCCOc3ccccc3)C1=O 2295 2 863938 predicted 6.078 2.00043451177402 inhibitor molregno 863938 CN(C)NC(=O)c1ccsc1NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3 7008 6 357954 predicted 3.20597718523608 5.2231640042395 enhancer molregno 357954 Cc1[nH]c2ncccc2c1c3ccnc(N[C@@H]4CC[C@@H](N)CC4)n3 2743 6 913745 actual 3 8.99995656838041 enhancer molregno 913745 CCC1Cc2c(O1)nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23 5135 16 1004241 actual 3 5.34748739690298 enhancer molregno 1004241 CN1C(=O)N(C)c2nc(NN=C(C)C)n(CCc3ccccc3)c2C1=O 362 13 1796151 predicted 4.33242464347437 2.48091478605329 inhibitor molregno 1796151 NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)N)c2cccc(NC(=N)N)c2 9946 2 927423 predicted 6.706 2.00043451177402 inhibitor molregno 927423 CN(C)c1ccc(NS(=O)(=O)c2c(C)cc(C)c(c2C)n3cnnn3)cc1 6756 9 976237 predicted 3.01484881493643 5.10896411004973 enhancer molregno 976237 COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4cccs4 4655 12 1361268 predicted 3.1200071341178 5.48116055651132 enhancer molregno 1361268 CNc1nc(C)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4cnccc4s3 8483 2 548547 predicted 3.21421053719163 5.25035604714319 enhancer molregno 548547 Cl.COc1cc2nc(ns(=O)(C)c2cc1OC)N3CCN(CC3)C(=O)c4oc(SC)nn4 606 2 519115 predicted 4.55804318905188 2.24941953121072 inhibitor molregno 519115 CNCc1cccc(\C=N/Nc2ncnc3sc(cc23)C(C)(C)C)n1 3751 11 487934 predicted 4.38958201953293 2.22399752695265 inhibitor molregno 487934 CCCCC\C=C\C=C\C=C\c1c(O)ccc(O)c1C(=O)O 3345 5 487935 predicted 4.38958201953293 2.22399752695265 inhibitor molregno 487935 CCCCC\C=C\C=C\C=C/c1c(O)ccc(O)c1C(=O)O 3345 5 444560 predicted 4.30429022025879 2.813606975864 inhibitor drug ENTERODIOL OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc2cccc(O)c2 3455 4 769330 actual 3 8.99995656838041 enhancer molregno 769330 CCOP(=O)(OCC)c1nc(oc1N2CCCCC2)c3ccc(Cl)cc3Cl 5226 16 1176950 predicted 3 5.26918771469917 enhancer molregno 1176950 CC(C)N1CC(=O)N=C1N\C(=N/C(=O)OC(C)(C)C)\Nc2ccc(Cl)c(Cl)c2 7650 2 1176950 predicted 3 5.26918771469917 enhancer molregno 1176950 CC(C)N1CC(=O)N=C1N\C(=N/C(=O)OC(C)(C)C)\Nc2ccc(Cl)c(Cl)c2 7650 2 531929 predicted 3.63124471149857 5.34052840776488 enhancer molregno 531929 CN(CCCCN)Cc1ccc(cc1)c2ccc(Cl)cc2 3894 5 932297 actual 5.253 2.00043451177402 inhibitor molregno 932297 CCNc1ccc(cc1NCC(=O)Nc2ccccc2Cl)S(=O)(=O)N(C)C 5608 8 1591587 predicted 3.01436117712165 5.34754423876484 enhancer molregno 1591587 C[C@@H]1CC[C@H]2C(=C(O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4)C(F)(F)F)COC(=O)C 458 2 961439 actual 5.541 2.00043451177402 inhibitor molregno 961439 CCc1n[nH]c(C(=O)N2CCCC(C2)Nc3cccc(F)c3)c1C 5706 3 767208 actual 5.744 2.00043451177402 inhibitor molregno 767208 CCNc1ccc(cc1NCC(=O)Nc2ccccc2F)S(=O)(=O)N(C)C 5608 6 2087203 predicted 7.78 2.66139751966321 inhibitor molregno 2087203 Cc1cc(C)c(Nc2c(C)cc(C)cc2C)c(C)c1 1498 2 588720 predicted 5.31781365852763 3.12297739968436 inhibitor molregno 588720 [I-].CC[n+]1cc(C)ccc1C=Cc2ccc(cc2)N(C)C 4092 24 588720 predicted 5.31781365852763 3.12297739968436 inhibitor molregno 588720 [I-].CC[n+]1cc(C)ccc1C=Cc2ccc(cc2)N(C)C 4092 24 2005727 predicted 4.4298636235841 3.71280872332417 inhibitor molregno 2005727 CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(O)cc3[C@@]24N=C(C)C(=N4)N 11209 2 1200509 predicted 3.01346985738975 5.58771676012791 enhancer molregno 1200509 CC(C)COc1ncccc1\C(=N\O)\NCc2ccccc2C 7705 2 1168094 predicted 3.01718368560883 5.0319118307929 enhancer molregno 1168094 C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=CC(=O)NN=C3 7578 7 1345262 predicted 4.40917545773969 3.03771387788164 inhibitor molregno 1345262 C\C(=C/CSCCC(=O)O)\CCn1cc(Cc2ccccc2)nn1 8534 2 813908 actual 5.387 2.00043451177402 inhibitor molregno 813908 COc1cccc(c1)N2CCN(CC(=O)NCc3cccs3)CC2 6919 4 774409 predicted 5.461 2.00043451177402 inhibitor molregno 774409 COc1ccc(NC2CCCN(C2)C(=O)c3c(C)onc3C)cc1 5706 3 997077 predicted 4.56906561562635 2.83815771547291 inhibitor molregno 997077 Cc1cc(C)c(NC(=O)c2cc(CN3CCOCC3)on2)c(C)c1 4974 2 213855 predicted 4.41009287875763 2.76212755011526 inhibitor molregno 213855 Cc1cccc(C)c1NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C 997 2 886960 actual 3 5.47712125471966 enhancer molregno 886960 CN(CC(=O)N1CCCCCC1)S(=O)(=O)c2cccc3cccnc23 6458 3 893995 actual 3 8.99995656838041 enhancer molregno 893995 COCCN=C(S)N(CCO)Cc1cc2cc3OCCOc3cc2nc1O 6716 3 881723 predicted 3 5.17743214010467 enhancer molregno 881723 CCN1C=C(C(=O)N2CCOCC2)C(=O)c3cc(ccc13)S(=O)(=O)N(C)C 4652 2 1230151 actual 3 5.14017870316504 enhancer molregno 1230151 CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C2=NNC(=O)CC2 7756 3 723317 actual 6.32 2.00043451177402 inhibitor molregno 723317 Cc1ccc(NC2CCCN(C2)C(=O)c3csc(C)n3)cc1C 5706 3 1116686 predicted 4.84614046429411 3.43167990400225 inhibitor molregno 1116686 CN(C)c1cccc(c1)c2cnc(s2)N3CCC(CC3)C(=O)C 7345 3 1570412 predicted 4.62834747594142 3.40489167484957 inhibitor molregno 1570412 COc1ccc(cc1)c2csc(NN=C3CCCCCCC3)n2 9262 7 478167 predicted 4.58817672399905 2.70289214441697 inhibitor molregno 478167 NC(=S)Nc1cccc(NCCCCCc2ccccc2)c1 3423 3 1169072 predicted 3.12904717465385 5.19734263586881 enhancer molregno 1169072 [Br-].CCCCCCN1c2nccc[n+]2C[C@@]1(O)c3ccc(cc3)[N+](=O)[O-] 7566 3 1423096 predicted 3.14745638372774 5.50929920219227 enhancer molregno 1423096 C(N[C@@H]1CC[C@H](CC1)n2cnc3cnc4[nH]ccc4c23)C5CC5 8760 2 311664 predicted 4.336 2.73141373586253 inhibitor molregno 311664 CC(C)c1ccc(NC(=O)N2CCN(CC2)c3cccnn3)cc1 555 2 1417126 predicted 4.759 3.13059757256539 inhibitor molregno 1417126 CC(C)(C)c1cc2nc(NCCc3ccc(cc3)S(=O)(=O)N)ccn2n1 8686 2 830606 predicted 3.10450044462994 6.70738713307861 enhancer molregno 830606 COc1ccc(C2C(=C(C)Nc3nc(CCCO)nn23)C(=O)N)c(OC)c1 4697 3 982511 actual 3 8.99995656838041 enhancer molregno 982511 COc1ccc(OC)c(c1)C2C(=C(C)Nc3nc(CCCO)nn23)C(=O)N 4697 2 606279 predicted 4.8905 2.58048353089455 inhibitor molregno 606279 Nc1nc(nc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O)C#CC4CCCCC4 67 4 447898 predicted 3.06166808333535 5.92981825638041 enhancer molregno 447898 CS(=O)(=O)Nc1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2 3600 3 1385748 predicted 4.039050401777 5.02016099240455 enhancer molregno 1385748 Nc1nc(nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C#CC4(O)CCCCC4 67 4 1294536 predicted 3.09515409961904 5.04486578420592 enhancer molregno 1294536 CCOC(=O)\C=C(/N1C(=O)N(C=C(C)C1=O)C2CC(N=[N+]=[N-])C(CO)O2)\C(=O)OCC 612 2 1058061 predicted 3.23306048336497 5.13204428998238 enhancer molregno 1058061 CCCCc1ccc(cc1)c2[nH]nnc2c3nc(nn3COCCO)C(=O)N 1240 2 641756 predicted 3.19684797677964 5.50801145322564 enhancer molregno 641756 NC(=N)NC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O 1542 4 184328 predicted 4.9346329415718 2.73170452941927 inhibitor molregno 184328 C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4 2059 3 184634 predicted 4.9346329415718 2.73170452941927 inhibitor molregno 184634 C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4 2059 3 220810 predicted 4.9346329415718 2.6587463405292 inhibitor molregno 220810 CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c4cccnc4 1271 3 184340 predicted 4.9346329415718 2.6587463405292 inhibitor molregno 184340 C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4 2059 3 184339 predicted 4.9346329415718 2.6587463405292 inhibitor molregno 184339 C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4 2059 3 77353 predicted 4.36508404166767 3.46518159699111 inhibitor molregno 77353 CC1=CC(=C)C(Cc2ccc(c(C)c2)[N+](=O)[O-])C(C)(C)C1 923 4 726140 actual 3 5.34748739690298 enhancer molregno 726140 COc1cc(CCC(C)NCc2ccccc2)ccc1O 6989 4 1594815 predicted 4.9346329415718 2.6587463405292 inhibitor molregno 1594815 CC1(OC(=O)Cc2cccnc2)C3CC4CC(CC1C4)C3 1254 3 963311 predicted 5.233 2.28589122914533 inhibitor molregno 963311 COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC 5018 6 954376 actual 5.039 2.00043451177402 inhibitor molregno 954376 COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC 1766 31 283395 predicted 3.25229702013841 5.06482099184 enhancer molregno 283395 CC1=C(CCC2CCCCC2)C(=O)Oc3cc(OS(=O)(=O)N)ccc13 1440 2 79426 predicted 4.97570153684087 2.56199396716586 inhibitor molregno 79426 OP(=O)(O)C(CC1CCCCC1)c2cccc3ccccc23 1400 2 275787 predicted 5.17725 3.15772832317323 inhibitor molregno 275787 CC(C)[C@H]1Cn2c(O)nc3cc(Cl)cc(CN1CC=C(C)C)c23 1224 2 1009868 actual 3 5.0871501757189 enhancer molregno 1009868 COc1ccc(NC(=S)N(CCN(C)C)C(C)c2occc2)cc1Cl 5191 8 2091402 predicted 3.25724535309478 5.9303985118955 enhancer molregno 2091402 Cl.CCCCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1 11638 2 352579 predicted 3.78705542802352 5.26424661267784 enhancer molregno 352579 COc1ccc(CCCCC\N=C(/N)\NC(=O)c2nc(Cl)c(N)nc2N)cc1 2697 2 1494733 predicted 4.63 3.19481725528676 inhibitor molregno 1494733 COCCN(C(=O)CCl)C(=C1CCCCC1)c2ccccc2 9019 5 992869 actual 3 5.23113882538659 enhancer molregno 992869 COc1ccc(OC)c2c(C)cc(nc12)N3CCCCCC3 6811 13 1785705 predicted 4.28875 3.94763406437446 inhibitor molregno 1785705 COc1ccc(cc1OC2CCCC2)C3(CCNCC3)C#N 9948 2 784388 predicted 4.5696447368421 2.84687247532564 inhibitor molregno 784388 CC1CCN(Cc2c(C)c(C)sc2NC(=O)c3occc3)CC1 5709 9 1526242 predicted 4.39115647598265 3.30580493762328 inhibitor molregno 1526242 CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1 9117 2 425739 predicted 4.50789269934439 2.96659943056336 inhibitor molregno 425739 CCS(=O)(=O)c1ccc2c(c1)nc(C3CC3)n2CC4CCOCC4 2111 2 828667 actual 3 8.99995656838041 enhancer molregno 828667 CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)N3CCCC3 6060 6 490690 predicted 3.01749004353713 5.22954414498124 enhancer molregno 490690 CN1CCN(CC(O)COc2ccc3OC(=O)C=C(C)c3c2)CC1 3648 2 1032850 actual 3 8.99995656838041 enhancer molregno 1032850 COc1ccc(OC)c2nc(O)c(CCNC(=O)C(C)(C)C)cc12 6440 5 78213 predicted 4.28834853548194 2.89212108246735 inhibitor molregno 78213 CC(C)C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 1537 3 1285929 predicted 3.02300066962833 6.01344848883689 enhancer molregno 1285929 COC(=O)c1sc2\C(=N\C(C)(C)C)\S\C(=N/C(C)(C)C)\c2c1C(=O)OC 8161 2 942930 predicted 3.05690977545327 5.14475805442149 enhancer molregno 942930 CCC(C)N(C1CCS(=O)(=O)C1)C(=O)COC(=O)CSc2ccc(cc2)[N+](=O)[O-] 7216 3 769749 actual 3 5.01737409606942 enhancer molregno 769749 CC1CCN(CC1)c2cc(C)nc(NCc3ccccc3)n2 4950 15 1103034 actual 5.596 2.00043451177402 inhibitor molregno 1103034 Cc1ccc(NC2CCCN(C2)C(=O)Cc3nonc3C)cc1C 5727 5 30874 predicted 4.74199515792396 3.4016398723771 inhibitor molregno 30874 COc1ccccc1N2CCN(CCNC(=O)c3ccc[nH]3)CC2 1110 3 1000929 predicted 5.556 2.00043451177402 inhibitor molregno 1000929 COc1ccc(NC2CCCN(C2)C(=O)CCn3cccn3)cc1 5727 3 882743 actual 5.659 2.00043451177402 inhibitor molregno 882743 COc1ccc(NC2CCCN(C2)C(=O)CCc3cn[nH]c3)cc1 5727 3 958761 predicted 4.38410334392053 3.15295212707896 inhibitor molregno 958761 CCOc1cc(CN2CCN(CC2)c3ncccn3)ccc1OC 6823 6 1357283 predicted 3 5.18096109255854 enhancer molregno 1357283 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N 8601 2 1092478 predicted 3.06804327924061 5.2810210585176 enhancer molregno 1092478 COC(=O)CNC(=O)CN1C=Nc2sc(C)c(c2C1=O)S(=O)(=O)N3CCC(C)CC3 7408 3 922925 actual 6.968 2.00043451177402 inhibitor molregno 922925 CCCCN(CCCNc1[nH]cnc2ncnc12)c3ccccc3 4844 18 549200 predicted 4.68296185119518 3.44187667907012 inhibitor molregno 549200 Cl.Cl.CCN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc12 2509 3 1581021 predicted 3.33303566118432 5.4953707137228 enhancer molregno 1581021 Cc1ccc(cc1)S(=O)(=O)N=[N+]([O-])c2c(N)nc(N)nc2OCC3CCCCC3 9333 3 250868 predicted 4.8630594734352 3.61688070452555 inhibitor molregno 250868 O[C@@H]1[C@@H](CO\C(=N\C2CC2)\S)OC([C@@H]1O)n3cnc4c(NC5CCOC5)ncnc34 67 2 913795 predicted 3.02388166598575 5.30602209809443 enhancer molregno 913795 C[N+]1(C)[C@@H]2CC(C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4.[O-][N+](=O)[O-] 1008 2 1819402 predicted 4.36923008707426 3.35131607521975 inhibitor molregno 1819402 CC(=CCC\C(=C\COC(=O)c1ccc(C)cc1)\C)C 9847 3 1819416 predicted 4.36923008707426 3.35131607521975 inhibitor molregno 1819416 CC(=CCC\C(=C/COC(=O)c1ccc(C)cc1)\C)C 9847 3 1819403 predicted 4.36923008707426 3.35131607521975 inhibitor molregno 1819403 CC(=CCC\C(=C\COC(=O)c1cccc(C)c1)\C)C 9847 2 1788935 predicted 4.37258444938055 3.0158935188287 inhibitor molregno 1788935 CCc1cc2C3=C(CC[C@@H](C)C3)C(C)(C)Oc2cc1O 9752 3 913756 actual 3 8.99995656838041 enhancer molregno 913756 CC(C)(C)SCCSC1=CC(=O)CC(C1)c2ccccc2 5816 9 145963 predicted 4.38715739610867 3.04770023114175 inhibitor molregno 145963 CCC#Cc1ccc(cc1)C2SCC(CS2)C(C)(C)C 118 17 2047652 predicted 3.14393477740234 5.06907942863671 enhancer molregno 2047652 NCCCCNC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)Nc3ncc(Br)s3)C24CC4 11320 3 1089072 actual 5.278 2.00043451177402 inhibitor molregno 1089072 CC1(CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3)CC1 6357 4 931867 actual 4.657 2.00043451177402 inhibitor molregno 931867 COc1ccc(OC)c2c(C)cc(nc12)N3CCCN(C)CC3 627 9 1081851 actual 5.533 2.00043451177402 inhibitor molregno 1081851 CC(NS(=O)(=O)C)C(N1CCN(CC1)c2ccccc2)c3cccs3 5854 2 943093 predicted 5.68 2.00043451177402 inhibitor molregno 943093 CCN1C(=O)CC(N2CCC(CC2)Nc3ccc(OC)cc3)C1=O 4855 4 903304 predicted 3.00974810294798 6.48241367635186 enhancer molregno 903304 CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N3CCCC(C)C3 5370 9 1091028 actual 3 8.99995656838041 enhancer molregno 1091028 CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N3CCC(C)CC3 5370 3 956842 predicted 5.991 2.00043451177402 inhibitor molregno 956842 Cc1ccc(cc1)S(=O)(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3 6655 5 815190 actual 3 5.15806815492241 enhancer molregno 815190 CCCN(C1CCS(=O)(=O)C1)C(=O)CSc2nc3ccccc3n2CC 6796 4 1103984 predicted 4.798875 4.1304341429928 inhibitor molregno 1103984 CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccc(OC)cc23)CC1 7412 3 869178 actual 5.331 2.00043451177402 inhibitor molregno 869178 COc1ccc(cc1)N2CCN(CC2)C(CNS(=O)(=O)C)c3occc3 4948 6 1798607 predicted 3 4.98067492414233 enhancer molregno 1798607 CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O 909 2 28534 predicted 4.28875 3.59576865280872 inhibitor molregno 28534 CC(C)c1ccc(cc1)C(N2CCNCC2)c3sncc3C 1044 2 28269 predicted 4.28875 3.59770933712208 inhibitor molregno 28269 CC(C)c1ccc(cc1)C(N2CCNCC2)c3cc(C)ns3 1044 2 28361 predicted 3.16714081710524 5.05392449457062 enhancer molregno 28361 CN1CCN(CC1)C(c2cc(C)ns2)c3ccc(C)cc3C 1044 2 1161356 predicted 4.8885 2.3571333678531 inhibitor molregno 1161356 CC(C)n1cnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc12 7553 2 1161811 predicted 4.33996968632008 3.02817580724751 inhibitor molregno 1161811 CC(C)(C)c1onc(NC(=O)N2CCCN(CC2)c3ccccn3)c1 7556 2 89837 predicted 3.04026773897277 5.05440170429407 enhancer molregno 89837 CCN1CC(CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c12 699 8 851605 actual 3 5.30756086282294 enhancer molregno 851605 Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1 6922 4 1017182 predicted 3.14049063296084 6.15459706129799 enhancer molregno 1017182 CN(C)CCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCCC3 6634 4 979078 actual 3 8.99995656838041 enhancer molregno 979078 CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCC3 6634 2 1580110 predicted 3 5.40350476249274 enhancer molregno 1580110 CCNC(=O)N1CCC(CC1)c2cc(C)nn2c3ccc(cc3)S(=O)(=O)N 9330 2 1633377 predicted 3.05484959999419 6.30287726406535 enhancer molregno 1633377 OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CC4CC5O)ncnc23)[C@H](O)[C@@H]1O 67 2 1632929 predicted 3.05149429630902 5.56920929782521 enhancer molregno 1632929 CC(=O)OCOP1(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O1)n3c(nc4c(N)ncnc34)N5CCCCC5 541 4 221451 predicted 4.9346329415718 3.08169949319662 inhibitor molregno 221451 CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c3cccnc3 1254 3 171076 predicted 4.50540934205271 3.40694027644035 inhibitor molregno 171076 CCN(CC)CC#CCCC(=O)C(C)(O)c1ccccc1 1359 2 190478 predicted 4.42711411907377 2.40527307340261 inhibitor molregno 190478 CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O 2159 4 1122894 predicted 4.98675 2.37291326394387 inhibitor molregno 1122894 CC(CS)C(=O)N(CC(=O)O)C1CCCCC1c2ccccc2.C3CCC(CC3)NC4CCCCC4 1585 2 1122891 predicted 4.98675 2.37291326394387 inhibitor molregno 1122891 CC(CS)C(=O)N(CC(=O)O)C1CCC(CC1)c2ccccc2.C3CCC(CC3)NC4CCCCC4 1585 2 847914 actual 3 5.36797678529459 enhancer molregno 847914 CCCS(=O)(=O)c1c(C(=O)OC)n2ccc(CC)cc2c1S(=O)(=O)CCC 5081 12 1220874 predicted 4.2995044763679 3.66983290750535 inhibitor molregno 1220874 CN(CC(=O)NCC1CCCCC1)CC(=O)Nc2ccccc2Br 7754 2 541189 predicted 3.15518974667504 5.66706631654056 enhancer molregno 541189 CC1(C)NC(=NC(=N)N1OCc2cc(Cl)c(Cl)cc2CON3C(=N)N=C(N)NC3(C)C)N 3939 3 521644 predicted 4.36025 2.44232000110172 inhibitor molregno 521644 Fc1cc(Cl)ccc1CN2CCC(CC2)NC3CCCCC3 3568 2 919466 predicted 4.30327107749133 2.82406048519635 inhibitor molregno 919466 Cl.CN(C1CCN(C)CC1)C(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CCOCC3 6665 3 777496 actual 5.071 2.00043451177402 inhibitor molregno 777496 CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN3CCCCC3 5691 4 916435 predicted 4.49676639199238 2.80559501668758 inhibitor molregno 916435 CCN1CCN(CC(=O)Nc2cc(ccc2OCCOC)C(F)(F)F)CC1.OC(=O)C(=O)O 5486 10 378116 predicted 3 5.88602110925687 enhancer molregno 378116 NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCCCC2 525 2 1091911 predicted 4.33425 3.31172685484302 inhibitor molregno 1091911 Fc1cccc(NC2CCCN(C2)C(=O)CCN3CCCCO3)c1 6357 2 760882 predicted 4.34568937264017 3.61425886391787 inhibitor molregno 760882 Fc1ccc(NC2CCCN(C2)C(=O)CCN3CCCCO3)cc1 6357 3 378963 predicted 3.19203220840134 5.69985896457507 enhancer molregno 378963 [Br-].[Br-].C(CCCC[n+]1ccccc1)CCC[n+]2ccccc2 1401 3 171235 predicted 4.15463286368815 5.34225040922016 enhancer molregno 171235 [I-].[I-].C(CCCC[n+]1ccccc1)CCC[n+]2ccccc2 1401 3 84764 predicted 3.30362948560022 5.34225040922016 enhancer molregno 84764 [I-].[I-].Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1 1401 2 70579 predicted 5.13631616237 3.30844626676047 inhibitor molregno 70579 CN1CCC[C@@H]1Cc2c[nH]c3ccc(cc23)C(C)(C)C 2107 4 809721 actual 6.366 2.00043451177402 inhibitor molregno 809721 CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1 5890 18 437287 predicted 4.34958377975222 3.73963607642858 inhibitor molregno 437287 CCCCN1C(=O)NC(=C1c2ccc(CCCC)cc2)C 3204 2 729983 predicted 5.02878787452803 3.38019121505202 inhibitor molregno 729983 O=C(CN1CCOc2ccccc12)NC3CCCCCCC3 6093 3 1094717 actual 3 5.78837041556533 enhancer molregno 1094717 CSc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCC3CCCO3 7394 2 1736997 predicted 3.00855638769661 5.15405058986164 enhancer molregno 1736997 Cc1nnc(C)n1c2ccc(OCCCN3CCCCC3)cc2 9646 4 983381 actual 3 5.43195909596147 enhancer molregno 983381 Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NCCN3CCCCCC3 6315 10 13145 predicted 3.00164290497345 5.04040627357841 enhancer molregno 13145 C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC2CC2 140 2 996822 actual 3 5 enhancer molregno 996822 COc1ccc(NC(=O)CN2CCN(CC2)C(=O)N3CCOCC3)cc1 6850 3 130969 predicted 4.36153708141199 2.99473918853362 inhibitor molregno 130969 CCc1nc(N)nc(N)c1c2ccc(NC3CCCCC3)c(N)c2 1148 2 290477 predicted 3.05212761753427 5.50801145322564 enhancer molregno 290477 NC(=N)NCCCCC1CC(=NO1)C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O 737 4 104026 predicted 3.02444108137013 5.5223811490186 enhancer molregno 104026 [Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1008 7 1418094 predicted 3.02346699116856 5.52126963880761 enhancer drug ATROPINE METHYL BROMIDE [Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1008 2 453513 predicted 3.03479977687071 5.32035997189726 enhancer drug METHYLATROPINE NITRATE C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-] 1008 7 939198 predicted 3.02587257567923 5.32405896605417 enhancer molregno 939198 C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3.[O-][N+](=O)[O-] 1008 2 1153645 predicted 3.04232618710361 5.44452455389352 enhancer molregno 1153645 C[N+]1(C)[C@H]2CCC1C[C@@H](C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-] 1008 2 671127 predicted 3.15107526975295 5.07588074514273 enhancer molregno 671127 C[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3 1008 2 1097594 predicted 3.04836683054953 5.6279606249676 enhancer molregno 1097594 O=C(OCCSCCOC(=O)C1CCC=CC1)C2CCC=CC2 7254 2 1073186 predicted 4.33425 2.93813644795735 inhibitor molregno 1073186 CN([C@@H]1CC[C@H](CC1)[C@H](N)Cc2cc(F)ccc2F)C(=O)CCN 7172 3 948367 actual 5.299 2.00043451177402 inhibitor molregno 948367 COc1ccc(cc1)N2CCN(CC2)C(=O)NC3CCCCC3 6047 4 95675 predicted 3.19359049265265 5.23850293080224 enhancer molregno 95675 CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC(N)CC 2010 2 1534316 predicted 3.06265555194397 5.20679407310059 enhancer molregno 1534316 CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NC(=S)N2CCCCC2C 9182 2 1110550 actual 3 5.34748739690298 enhancer molregno 1110550 COc1cc2CCN(CC(=O)NC(=O)NC(C)(C)C)Cc2cc1OC 7383 2 2052076 predicted 4.3606374516395 2.95352952527713 inhibitor molregno 2052076 COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(=O)(=O)C)CC3)c2c1 3872 2 1746705 predicted 3 5.34238474809829 enhancer molregno 1746705 Cl.CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccccc2)C(=O)NO 2808 2 1223421 predicted 3.08966614561251 5.46242643918354 enhancer molregno 1223421 CN(C)CCCN=C(S)N1CCC(CC1)c2nc3ccccc3[nH]2 7840 2 618859 predicted 3.05149429630902 5.34877552967407 enhancer molregno 618859 Cc1nc(NC(=O)CN2CCC(CC2)N(N)CC(=O)N3CSC[C@H]3C#N)sc1C.OC(=O)C(F)(F)F 4296 2 736779 actual 3 5.01737409606942 enhancer molregno 736779 CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1 149 7 2041491 predicted 4.56246245607028 3.63132424116974 inhibitor molregno 2041491 CCOc1ccc(\C=C\C(=O)N[C@@H](COC)CC(C)C)cc1 11301 3 712948 predicted 4.37403976474006 3.01435296015389 inhibitor molregno 712948 O[C@@H]1COC([C@H](O)[C@@H]1O)N(O)CCCc2ccc(cc2)N(CCCl)CCCl 4610 9 676025 predicted 3.06166808333535 5.42447429085866 enhancer molregno 676025 CC1CCN(CCCOCCCOc2ccc(Cl)cc2)CC1.OC(=O)C(=O)O 3581 2 1205027 predicted 3.32319449685162 5.09243985870961 enhancer molregno 1205027 Cl.CCOc1ccc(cc1)C(=O)NC2CC(C)(C)NC(C)(C)C2 7771 3 841834 predicted 4.31129389552245 2.87940713119025 inhibitor molregno 841834 CCCn1c(SCC(=O)N2CCN(CC)CC2)nc3N(C)C(=O)N(C)C(=O)c13 362 3 474427 predicted 3.0853646631799 6.03690396192268 enhancer molregno 474427 NC(=O)c1onc(CCCCCCCCCCCCc2noc(n2)C(=O)N)n1 3656 2 710506 predicted 3.19684797677964 5.50801145322564 enhancer molregno 710506 NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O 4587 3 2074642 predicted 5.6685 2.9759812584334 inhibitor molregno 2074642 CC(C)CCC[C@](C)(CCc1ccc(O)cc1)C=C 11458 6 357068 predicted 4.43373500216801 2.67486884957232 inhibitor molregno 357068 CCCCCCCCCCCC(=O)c1ccc(O)cc1 2738 2 1488499 predicted 4.33425 3.16263255852034 inhibitor molregno 1488499 CCCCOc1cccc(CC=C)c1OCCC(C)C 8981 2 328834 predicted 3.08633531666949 5.27337986275278 enhancer molregno 328834 CCCC1(C\C=C(\C)/CCC=C(C)C)C(=O)SC(C)C1=O 2544 6 230319 predicted 3.34060747878462 5.15267594161479 enhancer molregno 230319 CCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC 252 2 1174687 predicted 4.44697356362687 3.56591047047745 inhibitor molregno 1174687 CC(Br)C(=O)N1C[C@@H]2CCCN3CCC[C@H]([C@@H]1CCCC(=O)O)[C@H]23 7590 2 295086 predicted 3.09831731292563 5.37473072458781 enhancer molregno 295086 CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O 1356 3 1108019 predicted 7.892 2.00043451177402 inhibitor molregno 1108019 CCN(CCNC(=O)C1CCN(CC1)S(=O)(=O)CC)c2ccccc2 6041 3 206393 predicted 3.0853646631799 5.7174331442161 enhancer molregno 206393 CCCCCCN1CCN(C(C1)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2 32 6 528250 predicted 3.09529137344568 4.99144509126579 enhancer molregno 528250 Br.CC(C)(C)c1ccc(OCCCON2C(=NC(=NC2(C)C)N)N)cc1 1372 3 1171534 predicted 3.36276207980522 6.45266593380174 enhancer molregno 1171534 CC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)NC[C@H](N)[C@@H](O)c1ccc(cc1)[N+](=O)[O-] 7598 2 317851 predicted 3 4.99950872210264 enhancer molregno 317851 NC1N=CNc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c12 2479 2 319371 predicted 3.41617751824035 5.54569687660312 enhancer molregno 319371 CCCCNc1nc(NCCCC)nc(NCc2ccc(cc2)S(=O)(=O)N)n1 2463 4 553109 predicted 3.19684797677964 5.322882922354 enhancer molregno 553109 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 549288 predicted 3.19684797677964 5.322882922354 enhancer molregno 549288 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 553025 predicted 3.19684797677964 5.322882922354 enhancer molregno 553025 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 549284 predicted 3.19684797677964 5.322882922354 enhancer molregno 549284 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 440315 predicted 3.19684797677964 5.322882922354 enhancer molregno 440315 NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 549287 predicted 3.19684797677964 5.322882922354 enhancer molregno 549287 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](O)[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 549285 predicted 3.19684797677964 5.322882922354 enhancer molregno 549285 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 549286 predicted 3.19684797677964 5.322882922354 enhancer molregno 549286 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](O)[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O 5 4 553021 predicted 3.19684797677964 5.322882922354 enhancer molregno 553021 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O 5 4 549283 predicted 3.19684797677964 5.322882922354 enhancer molregno 549283 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O 5 4 553030 predicted 3.19684797677964 5.322882922354 enhancer molregno 553030 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@@H]2O 5 4 553012 predicted 3.19684797677964 5.322882922354 enhancer molregno 553012 Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O 5 4 18717 predicted 3.19684797677964 5.40919073772483 enhancer molregno 18717 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O 139 2 1352329 predicted 3.02187199741996 5.02775073657582 enhancer molregno 1352329 CCCNCc1cccc(OCCCCCC(=O)OCC)c1 8571 6 1591212 predicted 4.37785602492206 3.37284569021307 inhibitor molregno 1591212 CCC(=O)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C 9388 2 1591244 predicted 4.37785602492206 3.37284569021307 inhibitor molregno 1591244 CCC(=O)c1ccc(OC[C@H](O)CN(C(C)C)C(C)C)cc1 9388 2 1059952 predicted 3.19684797677964 5.63894839404538 enhancer molregno 1059952 C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C 7109 2 572276 predicted 3 5.15605670402575 enhancer molregno 572276 CCCCCCCCc1ccc(NC(=O)C(C)(N)CO)cc1 3687 2 519272 predicted 3 5.1928485564454 enhancer molregno 519272 CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CO)cc1 3687 2 331144 predicted 3 5.00367198093664 enhancer molregno 331144 CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](C)O)cc1 2560 2 501256 predicted 4.93825 3.51552583186925 inhibitor molregno 501256 CCC1=C(C)NC(=O)C(=C1OC2C[C@H](C)C[C@H](C)C2)N(C)C 3783 2 141821 predicted 3.05484959999419 5.05271388463127 enhancer molregno 141821 CC1=CN(C2CC(O)C(CNP(=O)(N3CC3(C)C)N4CC4(C)C)O2)C(=O)NC1=O 612 2 748156 predicted 3.17392271367835 5.19136234719571 enhancer molregno 748156 CCOC(=O)C1CCCN(C1)C(=O)CCCn2nnnc2CN3CCOCC3 6678 6 99121 predicted 3.19684797677964 5.40919073772483 enhancer molregno 99121 NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O 5 3 1489506 predicted 4.33425 3.00819388545251 inhibitor molregno 1489506 CCCOCCCOc1ccc(CC(CC)CC)cc1 8952 2 1489505 predicted 4.33425 3.45934110670499 inhibitor molregno 1489505 CCCCOCCOc1ccc(CC(CC)CC)cc1 8952 2 1726373 predicted 4.33425 3.56030853866997 inhibitor molregno 1726373 CC(=CCC\C(=C\CC\C(=C\CSCC(=O)C)\C)\C)C 9587 2 1059951 predicted 3.19684797677964 5.86403897324434 enhancer molregno 1059951 C\C(=N/NC(=N)N)\c1cc(NC(=O)[C@H](N)CCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C 7108 2 233596 predicted 4.33425 3.4743699872598 inhibitor molregno 233596 CCCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccccn1 1319 2 570479 predicted 3 5.29696617785891 enhancer molregno 570479 COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C 4008 2 182584 predicted 3.19684797677964 5.53042636408043 enhancer molregno 182584 NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O 139 2 1751021 predicted 3.10728138036931 5.2298876579133 enhancer molregno 1751021 C[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN 1913 4 513436 predicted 4.43514615984205 3.15849336303686 inhibitor drug LINOLENAMIDE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)N 762 3 513437 predicted 4.43514615984205 3.15849336303686 inhibitor molregno 513437 CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)N 762 3 1368893 predicted 3 5.07909703654006 enhancer molregno 1368893 CN(C)CCCNCCCc1ccc(cc1)C(C)(C)C 8655 3 1267546 predicted 4.29989629557171 3.41773649652861 inhibitor molregno 1267546 [I-].[I-].C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1 7962 3 274816 predicted 4.46496968632009 3.02698396370215 inhibitor molregno 274816 CCCN(CCC)CC[C@@H]1CC[C@H](CC1)Nc2ncccn2 966 3 213332 predicted 3.09831731292563 5.34751336823477 enhancer molregno 213332 CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 1356 2 173481 predicted 3.19684797677964 5.40919073772483 enhancer molregno 173481 CC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N 5 3 378714 predicted 4.55806616237 2.94327888060628 inhibitor molregno 378714 CC1(C)CCC[C@]2(C)[C@@H](CCCCO)[C@H]3CC[C@@H]2[C@@H]13 2895 2 493312 predicted 4.43373500216801 3.05661679623055 inhibitor molregno 493312 CCCCCCCC\C=C\CCCCC1CCC(=O)O1 3394 2 493311 predicted 4.43373500216801 3.05661679623055 inhibitor molregno 493311 CCCCCCCC\C=C/CCCCC1CCC(=O)O1 3394 2 493310 predicted 4.43373500216801 3.05661679623055 inhibitor molregno 493310 CCCCCCCC\C=C/CCCC[C@@H]1CCC(=O)O1 3394 2 1726366 predicted 4.33425 2.98085423039009 inhibitor molregno 1726366 CC(O)CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C 9588 2 1726349 predicted 4.33425 2.80795871271164 inhibitor molregno 1726349 CC(=CCC\C(=C\CC\C(=C\CSCCCO)\C)\C)C 9586 2 1726381 predicted 4.872875 2.70910553190081 inhibitor molregno 1726381 CC(=CCC\C(=C\CC\C(=C\CCSCCO)\C)\C)C 9586 2 1546099 predicted 3.19684797677964 5.26998683652572 enhancer molregno 1546099 CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N 1913 2 98784 predicted 3.19684797677964 5.49094161490263 enhancer molregno 98784 CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O 5 3 1546887 predicted 3.19684797677964 5.26463371844557 enhancer molregno 1546887 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C=O 650 2 98136 predicted 4.57158156690201 3.80026874344539 inhibitor molregno 98136 CCCCC\C=C/C\C=C/CCCCCCCC(=O)N 762 4 1481 predicted 4.57158156690201 3.47461459138181 inhibitor molregno 1481 CCCCCCCCCCCC[C@@H]1[C@H](CC(=O)N)C1=C 1193 2 268511 predicted 3.15464147736743 5.02844682585883 enhancer molregno 268511 CNCCCNCCSP(=O)(Oc1ccc(Cl)cc1)SCCNCCCNC 1743 3 1546884 predicted 3.19684797677964 5.34751336823477 enhancer molregno 1546884 CC(C)(C)OC(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 16314 predicted 4.54211053682161 3.16294348584918 inhibitor drug OLEAMIDE CCCCCCCC\C=C/CCCCCCCC(=O)N 762 32 1270407 predicted 3.02645369805434 5.10125391125635 enhancer molregno 1270407 Cl.CC1(C)CCCN(CCCCN2CCCC(C)(C)C2)C1 7989 3 199097 predicted 3.16963592735159 5.0053566193703 enhancer molregno 199097 CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC 1297 5 2135 predicted 3.11258201953293 5.02899726627426 enhancer drug GENTAMICIN A CN[C@H]1[C@H](O)CO[C@H](OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3NO)[C@@H]2O)C1O 349 2 598020 predicted 3.19684797677964 5.4478750963306 enhancer molregno 598020 C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N 650 2 141828 predicted 4.47068540705996 3.68171827183917 inhibitor drug OCTADECANOIC ACID AMIDE CCCCCCCCCCCCCCCCCC(=O)N 762 2 710989 predicted 3.19684797677964 5.52540162803965 enhancer molregno 710989 NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 5 2 711108 predicted 3.19684797677964 5.52540162803965 enhancer molregno 711108 NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 5 2 709041 predicted 3.39369595355928 5.32969386653847 enhancer molregno 709041 N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 5 2 711051 predicted 3.19684797677964 5.52540162803965 enhancer molregno 711051 NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O 5 2 257890 predicted 3.19684797677964 5.1591965086865 enhancer molregno 257890 NC(CCCN=C(N)N)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O 1153 3 283532 predicted 3.02300066962833 5.49618412061985 enhancer molregno 283532 CCCCCCCCCCCCCCC(COS(=O)(=O)C)OS(=O)(=O)C 1781 7 321438 predicted 4.39626337359229 2.25141708518113 inhibitor molregno 321438 OC(=O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c4ccccc14 2498 2 165123 predicted 3.46304096901999 5.1925518978119 enhancer molregno 165123 Fc1cccc(C(=O)Nc2ccc(cc2)n3nc(cc3C(F)(F)F)C(F)(F)F)c1F 632 3 165124 predicted 3.52936430379866 5.1925518978119 enhancer molregno 165124 Fc1ccc(F)c(c1)C(=O)Nc2ccc(cc2)n3nc(cc3C(F)(F)F)C(F)(F)F 632 3 306699 predicted 3.32916498983707 5.15033526716694 enhancer molregno 306699 Oc1ccnc2C(=O)c3c(ccnc3C(=O)c12)c4ccccc4[N+](=O)[O-] 2397 3 2030943 predicted 5.16887044055193 2.9374909495808 inhibitor molregno 2030943 OC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Oc3ccc(F)cc3F)cn1 426 2 2033860 predicted 4.74254701111375 2.77868386202542 inhibitor molregno 2033860 OC(=O)c1ccc2c(c1)nc(Nc3cc(F)cc(c3)C#N)c4ccsc24 11134 2 485487 predicted 4.52169644728731 2.59981088599853 inhibitor molregno 485487 Oc1ccc2[nH]c3c4[nH]c5ccncc5c4c6C(=O)NC(=O)c6c3c2c1 2728 2 485464 predicted 4.52169644728731 2.08409536957639 inhibitor molregno 485464 Oc1ccc2c(c1)[nH]c3c4[nH]c5ccncc5c4c6C(=O)NC(=O)c6c23 2728 3 74479 predicted 5.66436390959657 2.74459622397468 inhibitor molregno 74479 OC(=O)c1ccc(cc1)c2ccc([nH]2)c3oc4c(Cl)ccc(Cl)c4c3 136 4 1958091 predicted 3.19332747081399 5.35556953453442 enhancer molregno 1958091 Oc1cc(cc(O)c1c2cc(Cl)cc(Cl)c2)C(=O)c3ccc(Cl)cc3 3287 3 513657 predicted 4.8145 3.13508299901011 inhibitor molregno 513657 Clc1ccccc1c2nc(cc3c4ccccc4[nH]c23)C5=NNC(=S)O5 3631 7 2033849 predicted 4.44870961034197 3.54948003271152 inhibitor molregno 2033849 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4ccsc24 11134 2 283002 predicted 3 5.49228016175041 enhancer molregno 283002 CCOC(=O)N(N=Nc1cc(ccc1C#N)C(F)(F)F)c2cc(ccc2C#N)C(F)(F)F 1551 2 336305 predicted 4.42862815077426 2.2984175135099 inhibitor molregno 336305 Nc1nc(Sc2ccc(O)cc2)c(C#N)c(c3ccc(O)c(F)c3)c1C#N 2593 2 2033825 predicted 5.3525 3.17273582050109 inhibitor molregno 2033825 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#N)c4ccsc24 11134 2 1290560 predicted 4.34738549199422 2.83848151398969 inhibitor molregno 1290560 [Cl-].Oc1ccc(cc1O)c2csc3S\C(=C/c4ccc5OCOc5c4)\C(=O)[n+]23 6443 8 1163479 predicted 3 5.10701751506366 enhancer molregno 1163479 Nc1ncc(c2ccc(cc2)C(F)(F)F)c(n1)c3c[nH]c4c(Br)cccc34 7538 12 80943 predicted 3 5.6928806855132 enhancer molregno 80943 Cn1cc(C2=C(C(=O)NC2=O)c3cc(Cl)cc(Cl)c3)c4ccccc14 2248 2 1843965 predicted 3.22980359556007 5.52922752408564 enhancer molregno 1843965 Clc1ccc(cc1)n2ncc3c2NC(=O)CC34C(=O)Nc5ccc(Cl)cc45 10014 3 1779567 predicted 4.48956673514982 3.1731406865559 inhibitor molregno 1779567 Clc1ccc(cc1)N2C(=S)NC(=O)\C(=C\c3cc4ccccc4[nH]3)\C2=O 4749 5 2081225 predicted 4.28960602492205 3.31783227048551 inhibitor molregno 2081225 OC(=O)c1ccc(Nc2ncnc3scc(c4ccc(Cl)cc4)c23)cc1 3952 4 1138919 predicted 4.44205056291359 2.82406048519635 inhibitor molregno 1138919 COc1ccc(\C=C\C2=C(C#N)C(=O)Oc3ccc(Cl)cc23)cc1 4891 2 373272 predicted 4.47810982084294 3.02697697492521 inhibitor molregno 373272 Oc1ccc(c(O)c1)c2nn(c3cc(F)ccc3F)c4cc(O)ccc24 2849 2 1286769 predicted 5.52107068328137 2.64565007825546 inhibitor molregno 1286769 OC(=O)c1ccc(Nc2nc3cc(ccc3n4cccc24)C(F)(F)F)cc1 8377 2 1481477 predicted 5.30964550488323 2.92552010231025 inhibitor molregno 1481477 COc1cccc(c1)c2c(F)c(F)c(Nc3ncccc3C(=O)O)c(F)c2F 8226 2 327329 predicted 4.63381766251209 2.57816859108107 inhibitor molregno 327329 OC(=O)C1=C(COC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3 190 2 553261 predicted 4.32519431314425 3.70688095623114 inhibitor molregno 553261 Cl.Nc1c2C=C(C(=O)O)C(=O)Nc2sc1C(=O)c3ccc4ccccc4c3 3102 2 549924 predicted 4.32519431314425 3.70688095623114 inhibitor molregno 549924 Cl.Nc1c2C=C(C(=O)O)C(=O)Nc2sc1C(=O)c3cccc4ccccc34 3102 2 387815 predicted 3.83848610758375 5.28111828844092 enhancer molregno 387815 Cc1ccc2[nH]c3c4c(OS(=O)(=O)O)ccc(O)c4c5C(=O)NC(=O)c5c3c2c1 2728 5 977039 predicted 4.41467677308858 3.08160595546399 inhibitor molregno 977039 OC(=O)c1cc(Oc2ccc(cc2)[N+](=O)[O-])cc(Oc3ccc(cc3)[N+](=O)[O-])c1 6903 5 645301 predicted 3.05513361109106 5.35619186581725 enhancer molregno 645301 OC1=Cc2cccc3ccc(c4ccccc4)c(C1=O)c23 4410 2 2095583 predicted 4.846125 3.78546737812344 inhibitor molregno 2095583 O=C1C2=C(C3Oc4ccccc4C3CO2)C(=O)c5ccccc15 11685 2 858634 actual 5.802 2.00043451177402 inhibitor molregno 858634 OC(=O)CN1C(=S)S\C(=C\c2cc(Br)ccc2OCc3ccc(Cl)cc3)\C1=O 2396 30 1028603 predicted 5.4016146631799 2.1735912372097 inhibitor molregno 1028603 OC(=O)CN1C(=S)S\C(=C\c2cc(Br)ccc2OCc3ccc(F)cc3)\C1=O 2396 21 82542 predicted 3.21939839997677 5.0402515569114 enhancer molregno 82542 Cn1cc(C2=C(C(=O)NC2=O)c3cccc(Br)c3)c4ccccc14 2248 2 374539 predicted 4.33834071986452 3.34564773604375 inhibitor molregno 374539 Brc1ccc(cc1)[C@@H](C2=COc3ccccc3C2=O)n4ccnc4 2858 3 494460 predicted 4.34120056302456 3.34564773604375 inhibitor molregno 494460 Brc1ccc(cc1)[C@H](C2=COc3ccccc3C2=O)n4ccnc4 2858 3 359369 predicted 3.72755470598715 5.78796881247849 enhancer molregno 359369 OC(=O)COc1c(Br)c(sc1C(=O)O)c2ccc(NC(=O)c3cccnc3)cc2 2747 4 598200 predicted 4.30565957216924 3.29396091026842 inhibitor molregno 598200 C\C(=N/NC1=Nc2ccccc2NC1=O)\C3=Cc4cc(Br)ccc4OC3=O 4248 3 855297 actual 3 4.98262590393058 enhancer molregno 855297 [O-][N+](=O)c1oc(cc1)C2Nc3ccccc3C(=O)N2NC(=O)c4ccc(Br)cc4 5534 12 1843959 predicted 3.88850048154251 5.16406542340384 enhancer molregno 1843959 Clc1ccc(Cn2ncc3c2NC(=O)CC34C(=O)Nc5ccc(Cl)cc45)nc1 10014 3 1843961 predicted 3.88850048154251 5.16406542340384 enhancer molregno 1843961 Clc1ccc(Cn2ncc3c2NC(=O)C[C@@]34C(=O)Nc5ccc(Cl)cc45)nc1 10014 3 728976 predicted 4.43366491213078 2.03369817889408 inhibitor molregno 728976 OC(=O)CN1C(=S)S\C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)\C1=O 2396 26 911843 predicted 5.3138646631799 2.03939448759552 inhibitor molregno 911843 OC(=O)CN1C(=S)S\C(=C\c2ccccc2OCc3ccc(Cl)cc3Cl)\C1=O 2396 28 648478 predicted 5.846 2.32777686382339 inhibitor molregno 648478 OC(=O)c1ccccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3cccc(Cl)c3 2916 2 648444 predicted 5.846 2.2186627464736 inhibitor molregno 648444 OC(=O)c1ccccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3ccc(Cl)cc3 2916 2 648446 predicted 6.34425 2.25141708518113 inhibitor molregno 648446 OC(=O)c1ccccc1Oc2c(Cl)cccc2NS(=O)(=O)c3ccc(Cl)cc3 2916 2 81140 predicted 3.06166808333535 5.52618476088666 enhancer molregno 81140 Cn1cc(C2=C(C(=O)NC2=O)c3ccccc3Cl)c4ccccc14 2248 4 81009 predicted 3 5.31419768180851 enhancer molregno 81009 Cn1cc(C2=C(C(=O)NC2=O)c3cccc(Cl)c3)c4ccccc14 2248 2 2033705 predicted 5.16125 3.8678910815051 inhibitor molregno 2033705 COc1ccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)cc1Cl 11134 2 2037276 predicted 4.46693369300393 2.00043451177402 inhibitor molregno 2037276 Nc1cc2c(Nc3cccc(Cl)c3)nc4cc(ccc4c2cn1)C(=O)O 3244 2 320812 predicted 4.29532571124214 2.92753717337686 inhibitor molregno 320812 OC(=O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c4ccccc14 2498 3 1481494 predicted 5.19656714551855 2.11609949686531 inhibitor molregno 1481494 COc1cccc(c1F)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2 8226 2 737784 actual 3 5.14017870316504 enhancer molregno 737784 CN1N=C(C2=C(C)C(=O)c3cc(F)ccc3O2)c4ccccc4C1=O 5229 14 373251 predicted 4.55233990940713 2.7759944015181 inhibitor molregno 373251 Oc1ccc(c(O)c1)c2nn(c3cccc(F)c3)c4cc(O)ccc24 2849 2 1588808 predicted 5.34570532420874 3.04907003463453 inhibitor molregno 1588808 COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c3c(F)cccc23 2882 2 58710 predicted 4.02375 6.19230220578707 enhancer molregno 58710 Nc1ccc2c(Nc3c4ccccc4nc5cccc2c35)c1 2048 19 948090 actual 3 5.36797678529459 enhancer molregno 948090 O=C(Nc1ccc2nc3ccccc3nc2c1)c4ccccc4 2046 22 1323120 predicted 5.62271968632008 2.45842258634822 inhibitor molregno 1323120 OC(=O)c1ccc(Nc2nc3ccccc3nc2c4cccs4)cc1 5445 2 1270101 predicted 4.44131616237 3.06059109879192 inhibitor molregno 1270101 Oc1ccc(cc1)c2[nH]c3ccccc3c2C=C4C(=O)NC(=S)NC4=O 7974 2 409172 predicted 4.38756549579337 2.49912616311007 inhibitor molregno 409172 OC(=O)c1cc(ccc1NC(=O)c2cc(on2)SCc3ccccc3)C#N 3087 3 1682107 predicted 4.70376663791954 2.8455358954604 inhibitor molregno 1682107 OC(=O)COc1ccc(\C=N\N2C=Nc3scc(c4cccs4)c3C2=O)cc1 6470 6 846542 actual 3 6.19497660321606 enhancer molregno 846542 O=C1C(=C2C=CC=CN2c3cnc(NCc4ccccc4)nc13)C#N 5483 14 694432 predicted 3.62775 5.35035990823838 enhancer molregno 694432 [O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24 1634 2 967006 actual 3 5.36797678529459 enhancer molregno 967006 [O-][N+](=O)c1oc(cc1)C2Nc3ccccc3C(=O)N2NC(=O)c4ccc(cc4)[N+](=O)[O-] 5534 21 512695 predicted 5.2133459819566 2.72592163422901 inhibitor molregno 512695 Oc1ccc(cc1)c2nc(cc3c4ccccc4[nH]c23)C5=NNC(=S)N5 3631 6 796861 predicted 3.03236470465533 5.91955424292437 enhancer molregno 796861 CCC(=O)Nc1cc[n+](cc1)C2=Nc3ccccc3[N-]C2=C(C#N)C#N 6287 2 524450 predicted 3.09883874225783 6.29670172837414 enhancer molregno 524450 O=C1C=C(Nc2ccccc12)c3ccc4ccccc4c3 3915 3 498125 predicted 3.79091333364871 6.42922455763987 enhancer molregno 498125 O=C1Nc2ccccc2/C/1=C\c3cccc4ccccc34 734 4 706561 predicted 3.16584234098055 5.17803569482432 enhancer molregno 706561 O=C1Nc2ccccc2C1=Cc3ccc4cccccc34 734 2 9546 predicted 4.93059346353494 2.18867144182935 inhibitor molregno 9546 OC(=O)c1ccc(O)c(c1)C(=O)\C=C\c2ccc3ccccc3n2 670 3 116903 predicted 4.31 2.6741005041894 inhibitor molregno 116903 OC(=O)c1cc(C(=O)O)c2cc(\C=C\c3ccccc3)ccc2n1 385 2 1587013 predicted 3.1145212137225 5.15670260433546 enhancer molregno 1587013 OC(=O)c1ccc(\C=C\C(=O)C2=C(O)c3ccccc3NC2=O)cc1 9379 4 103515 predicted 3.06342694534117 5.03963313579808 enhancer molregno 103515 OC(=O)C(=O)N(c1ccccc1C(=O)O)c2cccc3ccccc23 386 4 933481 actual 3 5.03476210625921 enhancer molregno 933481 COc1cc(NC(=O)c2oc(Br)cc2)ccc1NC(=O)c3ccccc3Cl 5392 20 1322064 predicted 3 5.7356916076903 enhancer molregno 1322064 Brc1ccc(cc1)C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N 8335 7 441778 predicted 3 5.13860154110229 enhancer molregno 441778 Brc1ccc2c3C(CC(=O)Nc3ccc2c1)c4ccccc4 3220 2 2005358 predicted 4.3277255854038 3.34555736737869 inhibitor molregno 2005358 NCCc1ccc(cc1Cl)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23 11095 2 1516491 predicted 4.35324865486009 2.00043451177402 inhibitor molregno 1516491 COc1nn2c(O)cc(nc2c1Cc3cccc(Cl)c3Cl)c4ccncc4 9088 5 367228 predicted 3 5.07917606748077 enhancer molregno 367228 CC(O)(CSc1ccc(Cl)cc1)c2cc3cc(C#N)c(cc3[nH]2)C(F)(F)F 2806 2 397294 predicted 4.42862815077426 2.5270097934006 inhibitor molregno 397294 Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3c4ccccc4 3010 2 2045293 predicted 3.23061491214373 5.24394491162406 enhancer molregno 2045293 Cn1c(cc2ccccc12)c3cnc(NC(=O)c4ccccc4Cl)s3 11347 3 929611 actual 3 8.99995656838041 enhancer molregno 929611 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N(Cc2oc(nn2)c3ccccc3Cl)C4CC4 6073 12 2051909 predicted 3 5.12405729071113 enhancer molregno 2051909 CCNC(=O)Nc1cn(c2ncc(Cl)cn2)c3cc(cnc13)c4cnc(nc4)C#N 11354 2 334871 predicted 4.38916808333535 3.11087544129526 inhibitor molregno 334871 COc1ccccc1c2ccc(NC(=O)c3ccsc3C(=O)O)cc2Cl 2583 2 478392 predicted 3.1707293263598 4.99851280731252 enhancer molregno 478392 Fc1ccc(cc1)C2(CNC(=N2)c3cccnn3)c4ccc(F)cc4 3416 2 1490094 predicted 4.44417857142857 2.63268360548004 inhibitor molregno 1490094 Oc1[nH]nc2C=C(CC(c3cccc(c3)N(=O)=O)c12)c4ccc(F)cc4 8968 2 1784781 predicted 4.73936034538129 3.65798351092057 inhibitor molregno 1784781 OC(=O)[C@@H](Cc1nc2cc(F)ccc2[nH]1)NC(=O)c3cc4ccccc4s3 9910 2 2007593 predicted 4.39370451870755 2.45653226566117 inhibitor molregno 2007593 C\C(=N\N1C=C(O)NC1=O)\c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2 10914 2 1095420 predicted 3.01626422949596 4.99051559802013 enhancer molregno 1095420 C(=Cc1nccc2ccccc12)c3c[nH]c4ccccc34 4126 10 714372 predicted 3.04870124290869 5.05020995593357 enhancer molregno 714372 C(=C\c1nccc2ccccc12)/c3c[nH]c4ccccc34 4126 6 804381 actual 5.575 2.00043451177402 inhibitor molregno 804381 Cl.Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1 1501 21 804381 actual 5.575 2.00043451177402 inhibitor molregno 804381 Cl.Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1 1501 21 75068 predicted 3.13643540705996 5.06038854075287 enhancer molregno 75068 Cc1ccc2c(O)cc(nc2n1)c3ccc4ccccc4c3 404 17 75067 predicted 3.13643540705996 5.06276883101344 enhancer molregno 75067 Cc1ccc2c(O)cc(nc2n1)c3cccc4ccccc34 343 63 576501 predicted 4.33425 2.61162811142622 inhibitor molregno 576501 N(c1ccc(cc1)c2ccccc2)c3noc4ccccc34 2733 2 75081 predicted 4.29725 3.34356681565915 inhibitor molregno 75081 Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 1464 3 74906 predicted 4.2875 2.64350501979799 inhibitor molregno 74906 Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1 1501 2 2000727 predicted 4.63475 2.00043451177402 inhibitor molregno 2000727 OC(=O)c1ccc(cc1)n2cc(Cc3ccccc3)c(c2)C#N 11167 2 425160 predicted 3.25483533352187 5.05321913632539 enhancer drug PTEROCELLIN B COC1=CN2C(=CC1=O)C(=O)c3ccnc(Cc4ccccc4)c23 3277 60 2033700 predicted 4.362 2.77868386202542 inhibitor molregno 2033700 COc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1 11134 2 2033691 predicted 4.362 3.17273582050109 inhibitor molregno 2033691 COc1ccccc1Nc2nc3cc(ccc3c4sccc24)C(=O)O 11134 2 1160805 predicted 4.53917485924085 3.17754496530557 inhibitor molregno 1160805 Oc1ccc2ccccc2c1CC3=C(NC(=S)NC3=O)c4cocc4 7528 3 2000767 predicted 4.98796968632008 2.70352292158212 inhibitor molregno 2000767 COc1cccc(c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 1611020 predicted 5.2092741082574 2.81126415763665 inhibitor molregno 1611020 Oc1ccc(c(O)c1)c2cnc3[nH]cc(c4ccc(O)c(O)c4)c3c2 4620 2 1611022 predicted 5.2092741082574 2.81126415763665 inhibitor molregno 1611022 Oc1ccc(cc1O)c2cnc3[nH]cc(c4ccc(O)c(O)c4)c3c2 4620 3 386910 predicted 4.9515 2.62517529618822 inhibitor molregno 386910 OC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(cc34)C(=O)O)c2c1 2936 2 469475 actual 3 5.0871501757189 enhancer molregno 469475 CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 3513 18 280712 predicted 4.45 3.88160586988677 inhibitor molregno 280712 Oc1cc(\C=C\2/CC\C(=C/c3cc(O)c(O)c(c3)[N+](=O)[O-])\C2=O)cc(c1O)[N+](=O)[O-] 2013 2 226601 predicted 5.32350016740708 2.73728138091425 inhibitor molregno 226601 Nc1nc2ccc(nn2c1c3ccccc3)C(=O)c4ccccc4 273 2 1979459 predicted 4.28333548371844 2.919800028054 inhibitor molregno 1979459 COc1cc2c(cc1O)ncc3c2c(nn3C)c4ccc(cc4)C#N 10905 2 175804 predicted 4.88470213360285 3.26313090843504 inhibitor molregno 175804 Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)[N+](=O)[O-])cc1 1606 2 1489805 predicted 5.0475 2.73032540746065 inhibitor molregno 1489805 Oc1ccccc1\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34 8967 3 1618290 predicted 4.39199704414794 3.37552526835266 inhibitor molregno 1618290 Cc1ccccc1c2ccc3N=C(NC(=O)c3c2)n4cc(cn4)C(=O)O 9480 2 1113940 predicted 4.33425 2.454096625043 inhibitor molregno 1113940 OC1=CC(=O)N(C(=N1)SCC(=O)Nc2nc3ccccc3s2)c4ccccc4 6820 5 1826696 predicted 4.33436444189808 3.01491305660578 inhibitor molregno 1826696 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccnc4ccccc34 9565 2 1779494 predicted 3 5.46060082291424 enhancer molregno 1779494 OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3 9894 2 1779495 predicted 3 5.46060082291424 enhancer molregno 1779495 OC(=O)[C@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3 9894 2 847607 actual 3 5.03476210625921 enhancer molregno 847607 Cc1cccc(CSc2nc(N)c(C#N)c(c3cccs3)c2C#N)c1 4782 22 512698 predicted 6.3695 3.8268638621023 inhibitor molregno 512698 NN1C(=S)NN=C1c2cc3c4ccccc4[nH]c3c(n2)c5ccc(O)cc5 3633 7 900388 predicted 5.02875 3.73996163794836 inhibitor molregno 900388 O=C1N(CCC#N)c2nc(Nc3ccccc3)ncc2N=C1c4cccs4 4713 8 2033812 predicted 4.38817816907553 2.72276173216817 inhibitor molregno 2033812 Cc1cccc(Nc2nc3cc(ccc3c4sccc24)c5nnn[nH]5)c1 11140 2 470835 predicted 3.21482068328137 6.07936222159522 enhancer molregno 470835 COc1cc(\C=C/c2cc(O)c3ccsc3c2)cc4sccc14 3503 3 1959753 predicted 3.1100619003137 5.22215589285211 enhancer molregno 1959753 COC(=O)\C=C\C1=C(c2ccccc2)C3(OC1=O)C=CC(=O)C=C3 10801 5 1588809 predicted 5.45185337506961 3.66027608820734 inhibitor molregno 1588809 COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c3ccccc23 2882 2 18946 predicted 4.4315 2.34068601941149 inhibitor drug DISCORHABDIN Cn1cc2CCN=C3C4=C(NCCC45C=C(Br)C(=O)C(=C5)Br)C(=O)c1c23 447 5 340931 predicted 4.38346278174754 2.73098747674294 inhibitor molregno 340931 CC(C)c1cc(Oc2c(Br)cc3nc(cc(O)c3c2Br)C(=O)O)ccc1O 2621 3 1744832 predicted 4.36353283479501 3.84473766347265 inhibitor molregno 1744832 CC(C(=O)O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3 9730 3 588695 actual 3 5.6886291709978 enhancer molregno 588695 CNC1=C(N(C(=O)C)c2ccc(Br)cc2)C(=O)c3ccccc3C1=O 4131 5 736165 predicted 4.31111130662165 2.73712878413869 inhibitor molregno 736165 OC1=C(C(C2=C(O)N3CCSC3=NC2=O)c4ccc(Br)cc4)C(=O)N5CCSC5=N1 1451 10 817638 predicted 4.85752297054289 2.27270960473028 inhibitor molregno 817638 COc1ccc(Cc2nnc(N=Nc3c(O)[nH]c4ccc(Br)cc34)nc2O)cc1 6335 7 1198622 predicted 3.3299414629773 6.44322214930254 enhancer molregno 1198622 O\N=C(/NCc1ccccc1)\c2ccc(Oc3cc(Cl)ccc3Cl)nc2 7685 2 1531048 predicted 5.0030811772032 2.68162005699941 inhibitor molregno 1531048 CCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Cl)c(Cl)c3)\C1=O)C(=O)O 2969 2 1531049 predicted 5.40125 2.32777686382339 inhibitor molregno 1531049 CSCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Cl)c(Cl)c3)\C1=O)C(=O)O 2969 2 2030824 predicted 3.03002187187545 5.00244307717101 enhancer molregno 2030824 Cc1ncsc1c2nnc3[C@H]4CC[C@@H](Cn23)N4C(=O)c5cccc(c5Cl)C(F)(F)F 11283 2 998140 actual 3 4.98262590393058 enhancer molregno 998140 Fc1cccc(Cl)c1CN2C=CC=C(NC(=O)Nc3ccccc3)C2=O 5604 19 1679121 predicted 4.78625 2.55335657963322 inhibitor molregno 1679121 COc1ccc2ccccc2c1\C=N\Nc3ccc(Cl)c(c3)C(=O)O 4720 18 753176 actual 3 5.34748739690298 enhancer molregno 753176 COC(=O)c1cc2ccsc2n1Cc3nc(oc3C)c4ccc(Cl)cc4 6749 2 174942 predicted 4.42077044622614 2.9153543955604 inhibitor molregno 174942 COc1cc(cc(Cl)c1O)C(=O)N\N=C\c2ccc(O)c3ccccc23 526 2 998167 actual 5.097 2.00043451177402 inhibitor molregno 998167 Fc1cccc(F)c1C(=O)Nc2oc(nn2)c3ccc4CCCCc4c3 4874 13 354237 predicted 4.55500396558021 3.75031502592562 inhibitor molregno 354237 Cn1c(nc2ccc(cc12)C(=O)NCCO)C(F)(F)c3nc4c(F)cc(F)cc4[nH]3 2732 4 1820975 predicted 4.33425 2.87127426080194 inhibitor molregno 1820975 CN(C(=N)Nc1cccc2ccccc12)c3ccc(F)c(c3)C#N 9869 8 386499 predicted 4.57565640836805 2.53863514314687 inhibitor molregno 386499 Nc1ccc(Cn2ccc3nc(nc3c2)c4ccccc4F)cc1 2784 2 1783462 predicted 3.15010345394698 6.13841644899787 enhancer molregno 1783462 COc1ccc(cc1)c2c([nH]c3N=C(N)NC(=O)c23)c4ccc(F)cc4 3279 2 193376 predicted 3.38467805080454 5.50019554007722 enhancer molregno 193376 Nc1ccc2c(c3ccccc3)c4ccc(N)cc4nc2c1 309 3 1428760 predicted 3.01713780591638 6.30068874750212 enhancer molregno 1428760 O=C1CCc2cc(cc(c2N1)c3cccnc3)c4cccnc4 5662 5 1163818 predicted 4.74775066962833 2.25467175042761 inhibitor molregno 1163818 C\C(=N/O)\c1ccc(Nc2c3ccoc3nc4ccccc24)cc1 7549 51 2041345 predicted 3.09478219883349 5.37296600337749 enhancer molregno 2041345 Cc1nn2C(=O)C=C(Nc2c1c3ccccc3)c4ccc(O)cc4 11312 2 1725445 predicted 4.39665709045885 2.77671559963388 inhibitor molregno 1725445 COc1ccc2[nH]c(c3cccc(O)c3)c(c4ccncc4)c2n1 9589 9 1725444 predicted 4.39665709045885 2.74619327311917 inhibitor molregno 1725444 COc1ccc2[nH]c(c3ccccc3O)c(c4ccncc4)c2n1 9589 9 1725446 predicted 4.39665709045885 3.19975582642339 inhibitor molregno 1725446 COc1ccc2[nH]c(c3ccc(O)cc3)c(c4ccncc4)c2n1 9589 9 1725450 predicted 4.39665709045885 2.9024058437022 inhibitor molregno 1725450 COc1ccc2[nH]c(c3cccc(O)c3)c(c4cccnc4)c2n1 9589 9 1060770 predicted 3.11312317329699 6.35040737369422 enhancer molregno 1060770 Oc1cc(Nc2cccnc2)cc(c1)c3cccc4NC(=O)Cc34 7123 4 431818 predicted 4.37445549708373 3.41792285280587 inhibitor molregno 431818 Oc1cccc(\C=N\c2ccc(cc2)N=Nc3ccccc3)c1O 3261 2 1788100 predicted 4.42425 2.93420482507431 inhibitor molregno 1788100 Oc1ccccc1C2CC(=NN2\C=C\3/SC(=O)NC3=S)c4ccccc4 9898 2 1222376 predicted 4.44492038292964 3.30008563363628 inhibitor molregno 1222376 COc1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4cocc4 7878 5 435772 predicted 3.57200255650241 5.16077465958467 enhancer molregno 435772 Nc1ccc(cc1NC(=O)c2cccnc2)c3ccc(cc3)C(=O)O 3202 2 378677 predicted 3.03083993646298 5.05466743580553 enhancer molregno 378677 OC(=O)c1ccc(cc1)c2cc(ccn2)c3cc4C(=O)NCCc4[nH]3 2896 2 1841841 predicted 4.4495 3.04689748665126 inhibitor molregno 1841841 Br.NCCCN1C(=O)c2cc(ccc2C3=C1c4cc(O)ccc4C3=O)[N+](=O)[O-] 2944 7 733452 actual 6.493 2.00043451177402 inhibitor molregno 733452 Cc1ccc(cc1C)N2NC(=O)\C(=C/c3cc4OCOc4cc3[N+](=O)[O-])\C2=O 4883 39 296349 predicted 4.66659380952082 3.42996806712866 inhibitor molregno 296349 COc1ccc(OC)c(CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O)c1 2313 3 296344 predicted 4.66659380952082 3.48741804475897 inhibitor molregno 296344 COc1cccc(OC)c1CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O 2313 3 296340 predicted 4.66659380952082 3.42996806712866 inhibitor molregno 296340 COc1ccc(CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O)c(OC)c1 2313 3 1683634 predicted 4.35698907463517 2.38508666084815 inhibitor molregno 1683634 Oc1ccccc1C(=O)N\N=C\c2ccc(OC(=O)CC3SC(=O)NC3=O)cc2 5616 8 552943 predicted 4.47215647598265 5.04168944235775 both molregno 552943 Cl.NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 641 2 1309662 predicted 4.28590463885564 2.7811665646529 inhibitor molregno 1309662 Cl.NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 641 2 824535 actual 5.972 2.00043451177402 inhibitor molregno 824535 Nc1cccc(c1)C(=O)Nc2ccc3[nH]c(nc3c2)c4cccnc4 2749 11 664164 predicted 4.36513938671516 4.00780679741354 inhibitor molregno 664164 NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 641 20 860351 predicted 4.36293540705996 4.63150624083982 inhibitor molregno 860351 NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23 641 8 226632 predicted 6.07125 3.13575021936161 inhibitor molregno 226632 Nc1nc2ccc(nn2c1c3ccccc3)\C(=N\O)\c4ccccc4 273 9 1165817 predicted 3.11880927771128 5.11860828758706 enhancer molregno 1165817 O=C1N(N=C(/C/1=C/Nc2cc[nH]n2)c3ccccc3)c4ccccc4 4606 3 755671 predicted 4.52959821301731 2.27358647398428 inhibitor molregno 755671 Cc1ccc(cc1)n2ncc3c(Nc4cccc(c4)C(=O)O)ncnc23 1824 16 2033719 predicted 4.35425 2.93118441960732 inhibitor molregno 2033719 CNc1ncc2c3ccc(cc3nc(Nc4ccccc4)c2n1)C(=O)O 3244 2 626980 predicted 4.28339335321483 3.19177489266138 inhibitor molregno 626980 NC(=O)c1nc(nc2c1ncn2Cc3ccccc3)c4ccccc4O 4374 3 944551 predicted 5.18518404997269 3.09334628663168 inhibitor molregno 944551 Nc1ccc2[nH]c(nc2c1)c3cccc(n3)c4nc5cc(N)ccc5[nH]4 1422 26 1479276 predicted 3 5.53671502922357 enhancer molregno 1479276 CN(C)c1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N 3867 2 2007573 predicted 4.35526461558598 3.35299848074601 inhibitor molregno 2007573 C\C(=N\N1C=C(O)NC1=O)\c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2 10914 2 441360 predicted 4.9325 5.23546664428002 both molregno 441360 O=C1CC(c2ccccc2)c3c(N1)ccc4ccccc34 3220 2 1730909 predicted 5.05884270725055 3.84269728976985 inhibitor molregno 1730909 OC(COc1ccc(cc1)C(=O)O)COc2ccc3C(=C(C(=O)Oc3c2)[N+](=O)[O-])O 9612 2 941377 actual 3 5.34748739690298 enhancer molregno 941377 COc1ccc(\C=C\C(=O)c2ccncc2)c3ccccc13 4822 30 1295372 predicted 4.29728272067063 2.52645518498778 inhibitor molregno 1295372 Cc1cc(ccc1\N=C\c2c(O)ccc3ccccc23)C(=O)O 3724 16 2092906 predicted 4.3605 3.27917902734837 inhibitor molregno 2092906 C=C1CC2(OC1=O)C(=O)N(Cc3ccccc3)c4ccccc24 7255 2 986203 actual 3 8.99995656838041 enhancer molregno 986203 OC(=O)c1ccccc1CC(=O)Nc2cccc3ccccc23 6766 3 276824 predicted 5.14428937264017 2.37259631317315 inhibitor molregno 276824 Cc1ccccc1C(=O)Nc2cc(sc2C(=O)O)c3ccccc3 192 2 1790120 predicted 3.01725050222125 4.98782371684116 enhancer molregno 1790120 C1Oc2cc3CCN4Cc5c(C=C4c3cc2O1)ccc6OCOc56 2240 4 1972661 predicted 3.14116733085016 5.1761523550117 enhancer molregno 1972661 COc1ccc2C(=O)C3=C(OCC3=O)N(Cc4ccccc4)c2c1 10883 2 1149618 predicted 5.21169935912867 2.4515817330265 inhibitor molregno 1149618 O\N=C\c1c(O)ccc(c2ccc(O)cc2)c1c3ccc(O)cc3 7513 3 734035 predicted 4.70836011966986 3.06066524669588 inhibitor molregno 734035 OC(=O)c1cc(O)ccc1NC(=O)Cc2cccc3ccccc23 6684 2 725246 predicted 5.345 2.00043451177402 inhibitor molregno 725246 OC(=O)CN1C(=S)S\C(=C\c2cccc(OCc3ccccc3)c2)\C1=O 2396 16 1264837 predicted 3.27132691137504 5.50019554007722 enhancer molregno 1264837 COc1cc(cc2OCOc12)C3C4=C(COC4=O)Nc5ccccc35 6787 3 714262 predicted 3.13857745553259 5.64927703330326 enhancer molregno 714262 OC(=O)Cc1c(C(=O)O)n(Cc2cccc(c2)C(=O)O)c3ccccc13 4634 2 378784 predicted 4.32640600776053 3.10659813846304 inhibitor molregno 378784 COC(=O)C(=O)CC(=O)c1ccc(c2ccccc2C(=O)OC)c(c1)[N+](=O)[O-] 2883 2 767400 actual 6.655 2.00043451177402 inhibitor molregno 767400 [Br-].Brc1ccc(cc1)C(=O)C[N+]2=C3SC=C(N3CC2)c4ccccc4 6381 6 1727269 predicted 3.05841473106439 4.99799225621603 enhancer molregno 1727269 Cc1onc(C)c1c2ccc3ncn(Cc4cccc(Br)c4)c3c2 9573 2 1727270 predicted 3.05841473106439 4.99799225621603 enhancer molregno 1727270 Cc1onc(C)c1c2ccc3c(c2)ncn3Cc4cccc(Br)c4 9573 2 1531054 predicted 4.33612874528034 2.32777686382339 inhibitor molregno 1531054 CCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Br)cc3)\C1=O)C(=O)O 2969 2 751506 predicted 3.04739109941675 7.31308592224649 enhancer molregno 751506 COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c3ccccc13 6389 5 877713 actual 3 8.99995656838041 enhancer molregno 877713 COC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c3ccccc13 6389 5 1839737 predicted 4.39757549700026 3.03168385060475 inhibitor molregno 1839737 OC(=O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c3ccccc3c1O 10045 4 501363 predicted 4.51402932266933 3.46393172521286 inhibitor molregno 501363 COc1ccc(cc1[N+](=O)[O-])C2=C(Br)C(=O)c3c(O)c(OC)c(OC)c(OC)c3O2 1072 2 770763 predicted 4.56663569488697 2.2588189700418 inhibitor molregno 770763 Cc1n[nH]c(O)c1C(c2oc(cc2)c3ccc(Cl)cc3Cl)c4c(C)n[nH]c4O 5145 21 754188 actual 3 5.03476210625921 enhancer molregno 754188 CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc2ccc(F)cc2)C(F)(F)F 5837 11 824208 actual 3 5.86530142610254 enhancer molregno 824208 Cc1ccc(NC(=O)CSc2oc(CNC(=O)c3ccccc3F)nn2)cc1Cl 5803 5 1973576 predicted 3.23695549708373 5.19085859388756 enhancer molregno 1973576 C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c2oc(nn2)c3ccc(I)cc3 11059 2 1298122 predicted 3 5.75917104959625 enhancer molregno 1298122 Oc1ccc(O)c2C(=O)C(=C(Cl)C(=O)c12)N3CCN(CC3)c4ccccn4 8420 10 707836 predicted 4.36312818298557 5.01645204075021 enhancer molregno 707836 CC(C)c1[nH]nc2Nc3ccc(cc3C(=Nc12)c4ccccc4Cl)[N+](=O)[O-] 4569 5 2051894 predicted 3.0804268947463 5.17107523065178 enhancer molregno 2051894 CCNC(=O)Nc1cn(c2ncc(Cl)cn2)c3cc(cnc13)c4cccnc4 11354 6 140227 predicted 4.49 3.77715549869946 inhibitor molregno 140227 CC(=CCc1c(Cl)ccc2c(c[nH]c12)C3=C(O)C(=CC(=O)C3=O)O)C 510 4 1823602 predicted 4.37750652874236 2.82232957303378 inhibitor molregno 1823602 CNC(=O)C1(CC(=C(Sc2ccccc2Cl)C(=O)O1)O)c3ccccc3 9868 2 1604490 predicted 3.32099283893858 5.28556895959279 enhancer molregno 1604490 Cc1csc(n1)C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2 9389 2 915306 actual 3 8.99995656838041 enhancer molregno 915306 [O-][N+](=O)c1cc(ccc1n2cncn2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(F)c(F)c4 6602 3 525007 predicted 3.0660557872383 5.0370030144132 enhancer molregno 525007 FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)N3CCN(CC3)c4ccncc4 3892 4 826600 actual 3 5.03476210625921 enhancer molregno 826600 FC(F)(F)c1cccc(CC(=O)OCC(=O)Nc2ccc3OCCOc3c2)c1 6653 3 2029797 predicted 3 5.31370798494642 enhancer molregno 2029797 CN1CCC(O)(C#Cc2cc3c(OCCc4sc(nc34)C(=O)N)cc2F)C1=O 11188 2 2030641 predicted 3.12234611308069 5.69372423180776 enhancer molregno 2030641 Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3N4CCNC4=O 11220 2 1991497 predicted 4.12068964130636 5.01427193474654 enhancer molregno 1991497 CC1=C[C@](C)(N=C(N)O1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F 11164 2 1980305 predicted 3.0397940008672 5.21692125423278 enhancer molregno 1980305 CCn1cnc2c(cnnc12)c3ccc(F)c(c3)c4ccc(cc4)S(=O)(=O)N 10976 2 1986421 predicted 3.04746089074331 5.44845686599106 enhancer molregno 1986421 CC[C@H]1COC(=O)N1c2ccn3ncc(c4ccc(c(F)c4)c5nc[nH]n5)c3n2 10944 2 1111575 predicted 3.02479571901377 6.3728302103928 enhancer molregno 1111575 CC1=Nc2ccccc2C1=Cc3c(C)[nH]c4ccccc34 7236 9 676755 predicted 4.56725 2.78473246865432 inhibitor molregno 676755 Cl.Cc1ccc(O)c2[nH]c(Cc3ccc4ccccc4c3)nc12 2289 2 676756 predicted 4.56725 2.78473246865432 inhibitor molregno 676756 Cl.Cc1ccc(O)c2[nH]c(Cc3cccc4ccccc34)nc12 2289 2 1073001 predicted 4.3934396631799 3.53132471851929 inhibitor molregno 1073001 Cc1ccc(cc1)C(O)c2nccc3c4ccccc4[nH]c23 7169 5 292118 predicted 3.16781290224503 5.16913359729108 enhancer molregno 292118 CCOC(=O)\C(=C\c1ccc(\C=C\c2ccccn2)cc1)\C#N 1836 5 1088753 predicted 3.05919563103747 5.05311046629013 enhancer molregno 1088753 COc1ccc2ccccc2c1C3NC(=O)c4ccccc4N3 7247 36 202965 actual 4.999 2.00043451177402 inhibitor molregno 202965 OCc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24 407 60 2073645 predicted 3 4.99106144356635 enhancer molregno 2073645 OC(=O)c1ccncc1NCc2cccc(c2)c3ccccc3 11448 2 1003806 actual 3 5.01737409606942 enhancer molregno 1003806 [I-].CC[n+]1c(\C=C\c2cc(ccc2O)[N+](=O)[O-])ccc3ccccc13 6753 9 1088540 predicted 3.22496398818831 5.23156599982167 enhancer molregno 1088540 Cc1ccc(OC(=O)c2ccc3C(=O)N4CCCC4=Nc3c2)cc1 7403 4 981798 actual 3 8.99995656838041 enhancer molregno 981798 CC(=O)Oc1ccc(\C=C\2/C(=NN(C2=O)c3ccccc3)C)cc1 6897 13 104261 predicted 3 5.11746285346411 enhancer molregno 104261 CC(=O)OC1=C(CC=C)C(=O)N(c2ccccc2)c3ncccc13 642 2 1172114 predicted 3.68953354523881 5.11653929246241 enhancer molregno 1172114 NCC(O)CN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O 7604 10 910011 predicted 3 5.23377226887989 enhancer molregno 910011 O=C(CCN1C(=O)c2ccccc2C1=O)N3CCc4ccccc34 6135 2 903976 actual 3 5.06963592814139 enhancer molregno 903976 OC(=O)Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1 7033 4 1005765 predicted 3.21934512403575 5.46293798241222 enhancer molregno 1005765 Oc1nc(SCC(=O)c2ccccc2)nc(O)c1Cc3ccccc3 5790 7 330007 predicted 4.41068642450212 3.23918363602824 inhibitor molregno 330007 Cc1ccc(CN2C(=O)c3ccc(\C=C\C(=O)NO)cc3C2=O)cc1 2551 12 789174 predicted 6.06825 2.01434984203295 inhibitor molregno 789174 Cc1ccc(cc1C)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O 4640 47 759571 actual 6.3 2.00043451177402 inhibitor molregno 759571 Cc1cc(C)cc(c1)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O 4640 48 1682328 predicted 3.10663526573922 5.37631971555342 enhancer molregno 1682328 C\C(=C(\C#N)/C(=O)COC(=O)c1ccccc1Oc2ccccc2)\N 6538 6 848630 actual 5.373 2.00043451177402 inhibitor molregno 848630 CCc1ccc(cc1)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O 4640 34 631416 predicted 3.04628357275927 5.02505629135994 enhancer molregno 631416 COC(=O)c1cccc(CN2C(=O)\C(=C\C(=O)N)\c3ccccc23)c1 4379 2 903083 actual 3 8.99995656838041 enhancer molregno 903083 O=C(CC(C1C(=O)NC(=O)NC1=O)c2ccccc2)c3ccccc3 6449 7 1403325 actual 3 5.06963592814139 enhancer molregno 1403325 CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1 8670 2 467598 predicted 4.32429024722506 2.83925364068624 inhibitor molregno 467598 CC1(C)C(=O)C(=C(O)c2ccccc12)C3=NS(=O)(=O)c4ccccc4N3 3731 2 1577257 predicted 5.09904264594592 2.12512677688941 inhibitor molregno 1577257 CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3cccc(O)c3)\C1=O 9326 2 1577341 predicted 4.6775051020162 2.40527307340261 inhibitor molregno 1577341 CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccc(O)cc3)\C1=O 9326 2 1577333 predicted 5.09904264594592 2.12512677688941 inhibitor molregno 1577333 CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccccc3O)\C1=O 9326 2 1577295 predicted 4.51029803145929 2.12512677688941 inhibitor molregno 1577295 COc1ccc(\C=C\2/S\C(=N/c3cccc(c3)C(=O)O)\N(C)C2=O)cc1 9326 2 1577285 predicted 4.51029803145929 2.86209602926321 inhibitor molregno 1577285 COc1ccccc1\C=C\2/S\C(=N/c3cccc(c3)C(=O)O)\N(C)C2=O 9326 2 132358 predicted 3 5.13765668310604 enhancer molregno 132358 COc1cc(CNC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O 2284 4 907469 actual 5.932 2.00043451177402 inhibitor molregno 907469 Cl.C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccccn4 4688 21 907469 actual 5.932 2.00043451177402 inhibitor molregno 907469 Cl.C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccccn4 4688 21 1027714 actual 5.862 2.00043451177402 inhibitor molregno 1027714 Cc1ccccc1Nc2c(nc3ccccn23)c4ccccn4 4694 23 898819 predicted 5.862 2.26713129255218 inhibitor molregno 898819 Cc1cccc2nc(c(Nc3ccccc3)n12)c4ccccn4 4694 11 908769 predicted 5.14617117117117 2.29628973371196 inhibitor molregno 908769 C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccncc4 4688 21 291442 predicted 4.431 2.99707307057836 inhibitor molregno 291442 CNc1ncnc2c1c(cn2c3ccccc3)c4ccccc4 1380 6 1366486 predicted 5.62825 2.95828607214149 inhibitor molregno 1366486 C(c1ccccc1)n2c(Nc3ccccc3)nc4ncccc24 7081 2 1366494 predicted 4.4485 2.95828607214149 inhibitor molregno 1366494 C(c1ccccc1)n2c(Nc3ccccc3)nc4cccnc24 7081 3 596470 predicted 3 5.14773949861684 enhancer molregno 596470 Cc1ccc(Nc2ncc3CC(=O)Nc4ccccc4c3n2)cc1 4239 2 1972597 predicted 5.06008267535227 3.11135094166942 inhibitor molregno 1972597 COc1cccc(c1)c2cc3c(Nc4cccnc4)nccc3[nH]2 11691 4 1366487 predicted 4.70841026640342 2.82126863138613 inhibitor molregno 1366487 Oc1ccc(Nc2nc3ncccc3n2Cc4ccccc4)cc1 7081 2 845362 actual 3 5.15806815492241 enhancer molregno 845362 COc1ccc(cc1)N2C(=Nc3c(cnn3c4ccccc4)C2=O)C 4856 11 2053305 predicted 4.77345840656166 3.0138532209223 inhibitor molregno 2053305 CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccc(nc4)C(=O)O 11370 6 2053311 predicted 4.76203411456623 3.16671955698431 inhibitor molregno 2053311 CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccnc(c4)C(=O)O 11370 6 2053312 predicted 4.76203411456623 3.02446226421529 inhibitor molregno 2053312 CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccc(cn4)C(=O)O 11370 6 235867 predicted 3.24236647591777 5.3889130800705 enhancer molregno 235867 Cn1c(CN2N=C(CC(=O)O)c3ccccc3C2=O)nc4ccccc14 871 2 1520044 predicted 4.34568937264017 2.43197880528153 inhibitor molregno 1520044 O=S(=O)(Nc1ncns1)c2ccc(Oc3ccc(CC4CC4)cc3)c(c2)C#N 9076 2 1001678 predicted 6.966 2.00043451177402 inhibitor molregno 1001678 Cc1onc(NS(=O)(=O)c2ccc(Nc3nc(cs3)c4ccc(O)cc4)cc2)c1 3579 13 438011 predicted 4.86437659279034 4.10232923739666 inhibitor molregno 438011 Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12 2834 3 1684368 actual 5.22 2.00043451177402 inhibitor molregno 1684368 O=C(N\N=C\c1ccncc1)c2cccc(N\N=C\c3ccncc3)c2 4908 13 786463 actual 3 5.03476210625921 enhancer molregno 786463 Cc1occc1c2nnc(SCC3=Nc4ccccc4C(=O)N3CC#N)n2C 6089 7 200970 predicted 4.96210049690317 3.02309600116735 inhibitor molregno 200970 N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO 1384 3 200970 predicted 4.96210049690317 3.02309600116735 inhibitor molregno 200970 N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO 1384 3 200970 predicted 4.96210049690317 3.02309600116735 inhibitor molregno 200970 N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO 1384 3 200970 predicted 4.96210049690317 3.02309600116735 inhibitor molregno 200970 N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO 1384 3 1278253 predicted 3.1534495986498 6.41635495762429 enhancer molregno 1278253 COC(=O)c1cccc(CSc2ccc3C(=CC(=O)Oc3c2)C)c1 634 4 707762 predicted 3 5.97053863548617 enhancer molregno 707762 COc1ccc2C(=CC(=O)Oc2c1)CSCC(=O)c3ccccc3 4563 3 1839403 predicted 3.14201022600963 5.01150073785287 enhancer molregno 1839403 COc1ccc(\C=C\2/Oc3cc(OCC(=O)O)ccc3C2=O)cc1OC 1223 4 223159 predicted 5.02168863500977 3.12658365374785 inhibitor molregno 223159 OC(=O)CCCOc1ccc(\C=C/2\Oc3c(O)c(O)ccc3C2=O)c(O)c1 1214 2 930957 actual 3 5.05217801166507 enhancer molregno 930957 Cc1nn(c(C)c1NC(=O)COc2ccc(Br)cc2Cl)c3ccccc3 5169 16 499640 predicted 5.09931714551855 2.30270241458829 inhibitor molregno 499640 COc1cc(CN\C=C\2/C(=O)NC(=O)c3ccc(Br)cc23)cc(O)c1OC 3550 4 119282 predicted 3 5.1707061972936 enhancer molregno 119282 CN(C)CCO\N=C/1\C2=Nc3ccccc3C(=O)N2c4ccc(Br)cc14 493 9 1116209 actual 3 5.12240640009291 enhancer molregno 1116209 CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc2ccc(Cl)c(Cl)c2 7288 3 830078 actual 3 5.21260809288144 enhancer molregno 830078 [Br-].Clc1ccc(cc1)c2c[n+](Cc3cccc(Cl)c3)c4CCCn24 5085 7 2089175 predicted 3.00711372193166 5.08828499606976 enhancer molregno 2089175 Cl.CN(C\C=C\c1ccc(Cl)cc1Cl)Cc2cccc3ccoc23 11605 3 9354 predicted 3.02675861458913 5.02908449895087 enhancer molregno 9354 CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c3c(Cl)cccc3Cl)S2(=O)=O 2271 2 449903 predicted 3.19026829908457 5.31838143888278 enhancer molregno 449903 Clc1ccc(cc1)C(CCn2ccnc2)OCc3ccc(Cl)cc3Cl 3620 3 965718 actual 3 5.10473535052001 enhancer molregno 965718 Oc1c(CN2CCc3ccccc3C2)cc(Cl)c4cccnc14 4925 42 965718 actual 3 5.10473535052001 enhancer molregno 965718 Oc1c(CN2CCc3ccccc3C2)cc(Cl)c4cccnc14 4925 42 815849 predicted 3.07042016255117 5.06107787914949 enhancer molregno 815849 COc1ccc(NC(=S)N=Nc2c(O)n(CC=C)c3ccccc23)cc1Cl 5093 25 1833098 predicted 4.36325717383727 2.53020379224938 inhibitor molregno 1833098 CCC(=O)NNC(=O)CSC1=Nc2ccc(Cl)cc2C(=O)N1c3ccccc3 10022 2 1824386 predicted 4.40231933301564 3.10674420319348 inhibitor molregno 1824386 COC(=O)c1cccc(c1)S(=O)(=O)Nc2nccnc2Nc3cc(OC)ccc3Cl 9912 5 1370573 predicted 3 5.71427800308055 enhancer molregno 1370573 Cc1nc(SCC(=O)Nc2sccc2C#N)n(Cc3ccc(Cl)cc3)c1C 6136 2 311713 predicted 4.46234797677964 2.79331643898335 inhibitor molregno 311713 CCc1nc(N)nc(N)c1c2ccc3[nH]c(c4ccc(Cl)cc4)[n+]([O-])c3c2 2427 3 1326513 predicted 4.29025 4.21037127965724 inhibitor molregno 1326513 NC1=NC(N(C(=N1)N)c2ccc(cc2)S(=O)(=O)Nc3ncccn3)c4ccc(Cl)cc4 8266 2 108496 predicted 3.38386101905509 4.98459928758607 enhancer molregno 108496 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3cnc4CCCCc34 1888 8 964098 predicted 4.33294406535921 2.45966724253009 inhibitor molregno 964098 OC(=O)c1ccccc1C(=O)Nc2cc(ccc2N3CCCC3)C(F)(F)F 5828 3 825086 predicted 4.65355 3.46207170159675 inhibitor molregno 825086 FC(F)(F)c1ccccc1c2nc(N3CCNCC3)c4ccccc4n2 5349 5 2021806 predicted 3.22542784865546 5.2738625071128 enhancer molregno 2021806 Cc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@]3(N=C(N)O[C@@H]4C[C@H]34)C(F)F 11157 2 814512 actual 6.364 2.00043451177402 inhibitor molregno 814512 Fc1cccc(c1)C(=O)N2CCC(CC2)c3nc4ccccc4s3 6524 9 1083113 predicted 6.364 3.42471513161272 inhibitor molregno 1083113 Fc1ccc(cc1)C(=O)N2CCC(CC2)c3nc4ccccc4s3 6524 4 1406259 predicted 3 5.09086121404343 enhancer molregno 1406259 C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc2ccccc2F)c3ccccc3 7861 3 1219623 predicted 3.04654768962302 5.16806122585117 enhancer molregno 1219623 C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc2ccccc2F)c3ccccc3 7861 4 1781983 predicted 5.116 2.66069846709944 inhibitor molregno 1781983 CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(n1)c3ccc(F)cc3 9897 3 1982000 predicted 3.31796062337377 6.06438664564133 enhancer molregno 1982000 [O-][N+](=O)c1cnc(nc1)N2CC3CN(CC3C2)C(=O)c4c(F)cccc4n5nccn5 11254 3 262214 predicted 3.72941677388116 5.23126359870902 enhancer molregno 262214 O=C1CCc2cc(ccc2N1)C(c3ccccc3)n4ccnc4 2036 6 921030 actual 5.764 2.00043451177402 inhibitor molregno 921030 CC1(C)CN(N(C(=O)c2ccc(cc2)C#N)C1=O)c3ccccc3 6085 10 854045 actual 3 5.28806501849961 enhancer molregno 854045 N#Cc1nc(Cc2cccc3ccccc23)oc1N4CCOCC4 6146 8 1081259 predicted 3.62025 5.50019554007722 enhancer molregno 1081259 C[C@@H](O)c1oc(cc1)c2ccc3ncnc(NCc4cccs4)c3c2 7200 3 435549 predicted 4.77940182871044 3.11332967370378 inhibitor molregno 435549 CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccsc3 3203 2 924227 actual 7.145 2.00043451177402 inhibitor molregno 924227 O=S(=O)(N1CCN=C1SCc2cccnc2)c3ccc4ccccc4c3 6028 3 866363 actual 7.87 2.00043451177402 inhibitor molregno 866363 COc1ccc(cc1OC)C2NC(=O)C(=C(S)N2c3ccccc3)C#N 5815 11 817233 actual 3 5 enhancer molregno 817233 Cc1cc(C)c(cc1C)C(=O)CN2C=Nc3cc(ccc3C2=O)[N+](=O)[O-] 5645 10 556744 predicted 3.12163782879992 5.33943380510867 enhancer molregno 556744 COc1cc(cc(OC)c1OC)c2cc3NC(=O)c4ccccc4n3n2 3867 2 363636 predicted 3.14972470099058 5.17734797179752 enhancer molregno 363636 ONC(=O)c1ccc(s1)c2ccc(CNCc3ccc4OCOc4c3)cn2 2781 4 1358246 predicted 3.01422744386332 5.58385639787959 enhancer molregno 1358246 Cc1cccc2\C(=N\Nc3nc(cs3)c4ccccc4)\CCc12 8606 2 215098 predicted 4.61980236167236 3.34380889309445 inhibitor molregno 215098 C(Nc1[nH]c(Cc2ccccc2)nc3ncnc13)c4ccccc4 213 5 1208491 predicted 4.4444415088911 3.28206514179464 inhibitor molregno 1208491 Cc1ccc(cc1)c2cc(NC=O)c3ncc(c4cnn(C)c4)n3c2 7881 6 748814 actual 4.386 2.00043451177402 inhibitor molregno 748814 COc1ccc(cc1)c2cc([nH]n2)c3nnc(S)n3c4ccccc4OC 5899 12 1965548 predicted 3.01143937264017 5.40704211518714 enhancer molregno 1965548 OC(=O)c1ccnc(c1)c2cn(nn2)C3CCN(C3)C(=O)c4ccccc4 10841 2 1965545 predicted 3 5.43686515899663 enhancer molregno 1965545 OC(=O)c1ccnc(c1)c2cn(nn2)C3CN(C3)C(=O)Cc4ccccc4 10843 4 289835 predicted 4.28062172629967 2.00043451177402 inhibitor molregno 289835 CC(C)Oc1c(sc2ccc(Oc3ccccc3)cc12)C(=O)Nc4nn[nH]n4 2102 2 394876 predicted 4.39277699608948 3.40713605032536 inhibitor molregno 394876 NS(=O)(=O)c1ccc(cc1)c2nc(Nc3ccc(CCO)cc3)ncc2C#N 2992 3 943736 predicted 4.65041117936593 3.00618313195398 inhibitor molregno 943736 Cc1cccc(C)c1n2cccc2\C=C\3/C(=O)N=C4SN=C(N4C3=N)S(=O)(=O)C 4705 19 992303 predicted 4.7894837453751 2.58810870844603 inhibitor molregno 992303 Cc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)c(C)n1c4ccccc4 4705 21 1685633 actual 3 5.32735893438633 enhancer molregno 1685633 CCOC(=O)\C(=N/Nc1ccccc1[N+](=O)[O-])\c2csc(Nc3ccccc3)n2 6127 19 413852 predicted 5.02698500216801 3.39932969761604 inhibitor molregno 413852 Cc1ccc(Nc2ccnc(Nc3cccc(c3)C(=O)N)n2)c4cn[nH]c14 3120 2 413851 predicted 5.02698500216801 3.21309032153111 inhibitor molregno 413851 Cc1cc(Nc2ccnc(Nc3cccc(c3)C(=O)N)n2)c4cn[nH]c4c1 3120 2 2007574 predicted 3.19793497997344 5.54487582926418 enhancer molregno 2007574 C\C(=N\N1CCNC1=O)\c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2 10914 2 1268395 predicted 3.03220093747966 5.80602126069378 enhancer molregno 1268395 Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)c5ccc(cc5)[N+](=O)[O-] 7992 4 140226 predicted 3.11629550898233 5.23546664428002 enhancer molregno 140226 COc1ccc2[nH]c3CCC4C(c5ccccc45)c3c2c1 1941 2 139403 predicted 3 5.50985754890439 enhancer molregno 139403 COc1ccc2[nH]c3CCC4(O)C(c5ccccc45)c3c2c1 1937 2 1575218 predicted 3.12001176462314 5.07418779942123 enhancer molregno 1575218 CNc1cc(ccc1S(=O)(=O)c2ccccc2)c3ccccc3 9300 2 783120 actual 3 5.03476210625921 enhancer molregno 783120 CCO\C=C/1\C(=O)N(Cc2ccccc2)C(=O)c3ccccc13 4721 15 982103 actual 3 5.01737409606942 enhancer molregno 982103 O=Cc1ccc(OCCCOc2cccc3cccnc23)cc1 6822 2 571992 predicted 4.60606008295619 3.48902252405152 inhibitor molregno 571992 [Cl-].COc1ccc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1OC 2626 3 139999 predicted 4.55225 3.40268780807011 inhibitor molregno 139999 CC(C)(C=C)c1[nH]c2ccccc2c1C3=C(O)C(=CC(=O)C3=O)O 527 3 212142 predicted 4.91315647598265 3.73696737099907 inhibitor molregno 212142 Cl.Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O 834 4 212142 predicted 4.91315647598265 3.73696737099907 inhibitor molregno 212142 Cl.Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O 834 4 643055 predicted 5.0425 4.22188248037207 inhibitor molregno 643055 Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O 834 2 1210584 predicted 4.33425 3.16569459204596 inhibitor molregno 1210584 CC(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 7829 3 1178500 predicted 4.33759555194594 3.90530045729928 inhibitor molregno 1178500 OC(=O)CCC1=Nc2nc(sc2C(=O)N1)N3CCC(CC3)Oc4cc(F)ccc4Br 7659 3 879759 actual 3 5.03476210625921 enhancer molregno 879759 CC(=O)N1N=C(OC1(C)CC(=O)Nc2ccccc2)c3ccc(Br)cc3 5471 9 2089165 predicted 3.04357322877336 6.71524715991763 enhancer molregno 2089165 Cl.CN(C\C=C\c1ccc(Br)cc1)Cc2cccc3ccoc23 11605 3 755367 actual 3 5.05217801166507 enhancer molregno 755367 CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2C)c3cc(Br)ccc13 4958 7 1758040 predicted 3 5.18446398716155 enhancer molregno 1758040 CN1CCc2c(C1)c3cc(Cl)ccc3n2Cc4cccc(Cl)c4 4199 5 1732908 predicted 4.36480927771128 3.32619814029266 inhibitor molregno 1732908 CCCc1cc(O)cc2OC(=O)c3c(CCC)c(Cl)c(O)c(Cl)c3Oc12 1808 5 522746 predicted 3.23430253265961 5.28933311805168 enhancer molregno 522746 F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(Cl)ccc23)c4ccccc4 1023 7 543531 predicted 3.03220093747966 5.53636016118592 enhancer molregno 543531 Cl.CC(=O)NC1(C2=NCCCN2c3ccccc13)c4cccc(Cl)c4 1228 2 759488 predicted 4.28349821717944 2.80468726291738 inhibitor molregno 759488 Cc1ccc(CCNC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)cc1 6202 4 1687730 predicted 4.37523813491876 2.67676966171571 inhibitor molregno 1687730 CC(C)n1cc(\C=N\Nc2ccc(Cl)c(c2)C(=O)O)c3ccccc13 5770 16 1090781 actual 3 5.05217801166507 enhancer molregno 1090781 CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c2cccc3cccnc23 6506 3 1415289 predicted 4.94076301897077 2.4404010159226 inhibitor molregno 1415289 CCC(SC1=Nc2ccsc2C(=O)N1CCC(=O)O)C(=O)Nc3ccc(Cl)cc3 6704 2 1471655 predicted 3 5.69148798675632 enhancer molregno 1471655 Cc1ccc2cc(C3CC(=NN3)c4cc(C)sc4C)c(Cl)nc2c1 8905 2 1471233 predicted 3 5.69148798675632 enhancer molregno 1471233 Cc1cc(C2=NNC(C2)c3cc4cccc(C)c4nc3Cl)c(C)s1 8905 2 2057357 predicted 3.12856400141138 5.01618890185426 enhancer molregno 2057357 Cc1ccc(C)n1c2ccccc2NC(=S)Nc3ccc(Cl)cc3 11375 3 1404910 predicted 3 6.23213159218974 enhancer molregno 1404910 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccccc3Cl 7885 4 1217108 predicted 3.00363383541017 6.35734262869349 enhancer molregno 1217108 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3cccc(Cl)c3 7885 4 1231458 predicted 3 6.46625665762924 enhancer molregno 1231458 CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(Cl)cc3 7885 2 1416412 predicted 3.02055602777845 6.24111932122411 enhancer molregno 1416412 CCOC(=O)C1=CCN(C1c2ccc(Cl)cc2)S(=O)(=O)c3ccccc3 7885 3 968020 actual 3 8.99995656838041 enhancer molregno 968020 CCN(CC)c1ccc2C=C(C(=O)Oc2c1)S(=O)(=O)c3ccc(Cl)cc3 4895 25 95354 predicted 4.45716702083384 2.9292031281751 inhibitor molregno 95354 OC(=O)\C=C/C(=O)O.Fc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccc(F)cc3 1491 3 1988685 predicted 3.02645369805433 5.00876279201382 enhancer molregno 1988685 Cc1nc(c2cnn(C)c2c3ccc(cn3)C(F)F)c4c(ncnn14)N5CCC5 10997 2 16918 predicted 3.47766325421388 5.09385308970746 enhancer molregno 16918 CC(C)(C)Nc1nc(nc2ccc(cc12)c3ccccc3)C(F)(F)F 1737 6 1970510 predicted 4.79213978548785 3.51025852969471 inhibitor molregno 1970510 CCN(CC)c1ccc2N=C(NC(=O)c2c1)c3ccccc3C(F)(F)F 10872 5 1035200 actual 3 5.15806815492241 enhancer molregno 1035200 COc1ccc(NC(=O)Nc2ncn(Cc3cccc(c3)C(F)(F)F)n2)cc1OC 6055 8 874913 actual 3 5.03476210625921 enhancer molregno 874913 COc1ccccc1NC(=O)C2=C(C)NC(=O)NC2c3ccccc3F 6505 4 391113 predicted 4.36613717701214 3.68436599743512 inhibitor molregno 391113 COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(F)cc3)C(=S)N 2961 2 150903 predicted 4.50129550898233 3.34059739002013 inhibitor molregno 150903 CC1=CC(C)(C)Nc2cc3C(O)c4cccc(F)c4c3cc12 1205 2 150904 predicted 4.51669492454953 3.34059739002013 inhibitor molregno 150904 CC1=CC(C)(C)Nc2cc3C(O)c4cc(F)ccc4c3cc12 1205 2 1745277 predicted 4.32651455288149 2.41541883747849 inhibitor molregno 1745277 C1CC(CCO1)n2ccc(Nc3ncc4c(nnn4c5ccc6cn[nH]c6c5)n3)n2 9713 2 1007430 predicted 4.28811133704188 3.59550111630241 inhibitor molregno 1007430 CC1Cc2c([nH]c3ccccc23)C4N1Cc5ccccc45 4181 10 1785680 predicted 4.38982512408829 3.11468924920847 inhibitor molregno 1785680 CN1CC(c2ccccc2C1)c3cccc4ncccc34 2031 3 1785679 predicted 4.38982512408829 2.66277250425408 inhibitor molregno 1785679 CN1CC(c2ccc3ncccc3c2)c4ccccc4C1 2031 4 250461 predicted 4.34692140915795 2.8689840991788 inhibitor molregno 250461 Cc1cc(O)ccc1N2CCc3c(C)nc4ccccc4c23 908 3 946397 actual 3 5.43195909596147 enhancer molregno 946397 CC(=O)Nc1ccc(cc1)n2c(C)ccc2c3ccccc3 6763 7 149729 predicted 3 5.16285006797265 enhancer molregno 149729 CC1=CC(C)(C)Nc2ccc3c(Cc4cc(ccc34)[N+](=O)[O-])c12 1205 2 150154 predicted 3 5.22903227266906 enhancer molregno 150154 CC1=CC(C)(C)Nc2cc3Cc4cc(ccc4c3cc12)[N+](=O)[O-] 1205 2 2010011 predicted 4.31840906174536 2.73691032732019 inhibitor molregno 2010011 O=C(N1CC2CNCC2C1)c3oc(cc3)C#Cc4ccccc4 11271 3 904395 predicted 4.5015 2.45298468107564 inhibitor molregno 904395 Cc1ccc(Nc2nc(c(CC(=O)O)s2)c3ccc(C)cc3)cc1 4215 16 973152 actual 5.002 2.00043451177402 inhibitor molregno 973152 Cc1ccc(cc1)c2nc(Nc3cccc(C)c3)sc2CC(=O)O 4215 20 1679514 predicted 5.19309435799775 2.61725619815473 inhibitor molregno 1679514 CCc1cc(\C(=N/O)\Cc2ccc3ccccc3n2)c(O)cc1O 4257 14 1699657 actual 3 5.21260809288144 enhancer molregno 1699657 CCc1ccc(OCC(=O)N\N=C\2/CC(=O)c3ccccc23)cc1 5661 14 914224 actual 5.917 2.00043451177402 inhibitor molregno 914224 COc1cccc(c1)N2C(=O)CC(N3CCc4ccccc34)C2=O 4971 5 1137821 predicted 4.28249757592501 3.13135637397673 inhibitor drug N-P-COUMAROYL SEROTONIN Oc1ccc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1 504 6 850822 actual 5.089 2.00043451177402 inhibitor molregno 850822 Cc1ccc(cc1)c2ccc(CCC(=O)O)n2NC(=O)c3cccs3 4639 9 890425 actual 5.325 2.00043451177402 inhibitor molregno 890425 Cc1sc2N=C(SCc3ccc(cc3)C(=O)O)N(CC=C)C(=O)c2c1C 5464 8 763014 actual 3 5.30756086282294 enhancer molregno 763014 Cc1ccc(OCCOc2cccc3ccc(C)nc23)c(c1)[N+](=O)[O-].OC(=O)C(=O)O 6519 14 1367610 predicted 4.03817417626894 5.65034054309623 enhancer molregno 1367610 COc1ccc(C(=O)C2C(=NN(C2=O)c3ccccc3)C)c(OC)c1 8647 7 983498 actual 5.504 2.00043451177402 inhibitor molregno 983498 CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)Nc3ccc(O)cc3 6000 15 815411 actual 3 5.78837041556533 enhancer molregno 815411 COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1 5122 29 202182 predicted 3.05804999059345 5.141194273811 enhancer molregno 202182 C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 15 5 201580 predicted 3.09297692102296 5.39260590583562 enhancer molregno 201580 C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O 15 2 837603 actual 5.043 2.00043451177402 inhibitor molregno 837603 COc1cccc(\C=C\2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1OC 2600 7 735300 actual 3 8.99995656838041 enhancer molregno 735300 CN1\C(=C/C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])\C(C)(C)c3ccccc13 5192 12 712871 predicted 4.44275 2.87399999519669 inhibitor molregno 712871 [Br-].CCCC[n+]1cc2Sc3ccccc3Nc2c4ccccc14 4601 3 1739252 predicted 4.98775 3.02414246735063 inhibitor molregno 1739252 CCOc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1 9655 2 1201071 predicted 4.33425 3.39805091228733 inhibitor molregno 1201071 NCCc1cn(Cc2coc(n2)c3cccc4ccccc34)cn1 7677 2 56952 predicted 4.62809783709434 2.81011163503121 inhibitor molregno 56952 NCCc1c[nH]c2ccc(Cc3onc(n3)c4ccccc4)cc12 617 2 56151 predicted 4.46496968632009 2.81011163503121 inhibitor molregno 56151 NCCc1c[nH]c2ccc(cc12)c3onc(Cc4ccccc4)n3 605 8 41473 predicted 4.35549250108401 3.06802408092971 inhibitor molregno 41473 CNC(=O)\C=C(/c1ccccc1)\c2ccc3nc(N)c(C(=O)C)n3c2 2138 2 1984610 predicted 3.1698011778296 6.01972245746958 enhancer molregno 1984610 C1CC(CCO1)Oc2nccc3[nH]nc(c4cccc5[nH]ccc45)c23 11015 2 1612464 predicted 4.46375580367635 3.55950319897094 inhibitor molregno 1612464 CN(C)CCN1C(=O)c2cccc3c(ccc(C1=O)c23)n4cccn4 9459 4 1163960 predicted 3.1698011778296 5.50019554007722 enhancer molregno 1163960 CCc1nc(C)c(\C=C\2/C(=O)N(C)c3ccc(NC(=O)C#C)cc23)[nH]1 7542 4 826294 actual 5.43 2.00043451177402 inhibitor molregno 826294 O=CC1=C(N=C2C=CC=CN2C1=O)N3CCN(CC3)c4ccccc4 5877 8 1582793 predicted 3.04360602492206 5.11572442128335 enhancer molregno 1582793 C[C@@H](Nc1nc(cnc1N)c2ccc(C(=O)O)c(O)c2)c3ccccc3 9344 3 2014687 predicted 3.16717253297521 5.08357899890998 enhancer molregno 2014687 Cc1onc(c1COc2ccc(cn2)C(=O)NC3CC3)c4ccccn4 10973 2 1018519 actual 3 5.23113882538659 enhancer molregno 1018519 COc1ccc(NC(=O)CSc2nc(N)c(c(O)n2)c3ccccc3)cc1 4873 6 193178 predicted 3.01150033481416 5.0644578149803 enhancer molregno 193178 OCCNCCNc1ccc2ncnc3c4c(O)ccc(O)c4C(=O)c1c23 1046 4 991125 actual 3 5.95424250943933 enhancer molregno 991125 Cc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCC(=O)N)[N+](=O)[O-] 4778 8 949848 actual 3 5.62973141792582 enhancer molregno 949848 COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCC(=O)N)[N+](=O)[O-] 4778 11 1623497 predicted 3.21490722323356 5.03234903322085 enhancer molregno 1623497 NC1=Nc2c(C(=O)N1)c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4oc5ccccc5c4 364 7 951488 actual 3 8.99995656838041 enhancer molregno 951488 [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 5328 5 571133 predicted 3.0397940008672 5.46827628951432 enhancer molregno 571133 CN(C)CC1=Nc2c(sc3ccc(cc23)c4ccc(N)cc4)C(=O)N1 4020 3 847358 actual 3 5 enhancer molregno 847358 CCCSc1nnc(CSc2nc3ccccc3s2)n1c4ccccc4 5672 10 452733 predicted 4.6985 3.61095107401316 inhibitor molregno 452733 Cc1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4ccccn4 3740 3 1757177 predicted 3.50183546375201 6.12395097661018 enhancer molregno 1757177 Cc1cc2ccccc2n1CCNC(=O)c3ccc(cc3)n4cnnn4 9812 4 1265036 predicted 4.439125 3.58507913062354 inhibitor molregno 1265036 CCOC(=O)\C(=C\c1cc(C)n(c1C)c2cccc(c2)c3nnn[nH]3)\C#N 7959 2 1842480 predicted 4.72667520056473 3.20078401324189 inhibitor molregno 1842480 NC(=N)c1ccc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2c1 10070 2 327206 predicted 3.17700206875978 5.28186723579791 enhancer molregno 327206 Nc1nc(cn2nc(nc12)c3occc3)C(=O)N4CCN(CC4)c5ccncc5 2530 3 753710 predicted 4.35382241853753 2.96323999673815 inhibitor molregno 753710 OCC1OC(C(O)C(O)C1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O 3561 27 458337 predicted 4.38436744521466 3.13549394211885 inhibitor drug MANGIFERIN OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O 3561 9 1278255 predicted 3 6.41635495762429 enhancer molregno 1278255 COc1cc(CSc2ccc3C(=CC(=O)Oc3c2)C)cc(OC)c1 634 4 119111 predicted 4.31270704928423 2.70405981240759 inhibitor molregno 119111 CCOC1=C(Oc2cc(OCC)cc(O)c2C1=O)c3ccccc3 779 3 1528629 predicted 4.36628604186795 2.48989591850248 inhibitor molregno 1528629 Oc1ccc(CC\C=C\C(=O)\C=C\c2ccc(O)c(O)c2)cc1O 9145 2 463964 predicted 3.1030106637777 5.11630786057123 enhancer drug CORYMBOSIN COc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(OC)c(OC)c(OC)c3 1072 2 462309 predicted 3 5.23647204572553 enhancer molregno 462309 COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)cc3 779 4 121196 predicted 3.04731294366536 5.25174169484668 enhancer drug RETUSIN COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(OC)c3 779 13 1786698 predicted 3.14141882600347 5.19218556667768 enhancer molregno 1786698 COc1ccc(cc1OC)C(CC(=O)c2ccc3OCOc3c2)C(=O)O 9916 2 1140544 predicted 4.50303162053404 3.69435130047869 inhibitor molregno 1140544 CCN(CC)c1ccc(\C=C\C(=O)c2cc(Br)cc(Br)c2O)cc1 7456 5 1140543 predicted 4.50303162053404 3.22940818116051 inhibitor molregno 1140543 CCN(CC)c1ccc(\C=C\C(=O)c2cc(Cl)cc(Br)c2O)cc1 7456 5 369352 predicted 4.33425 2.81487656879315 inhibitor molregno 369352 OC[C@H]1CCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(Br)cc3C(=O)O 2813 2 1338442 predicted 3.05993111018833 5.29571255930931 enhancer molregno 1338442 N[C@@H]1CCCN(C1)C2=Nc3c(Br)c[nH]c3C(=O)N2Cc4ccccc4C#N 8500 7 781280 predicted 3.03181974042434 5.20854165826354 enhancer molregno 781280 Fc1ccc(cc1S(=O)(=O)N2CCCCCC2)C(=O)Nc3cc(Cl)cc(Cl)c3 6183 7 1705139 predicted 3 5.45750481441002 enhancer molregno 1705139 Cl.Cl.Cl.Cl.Clc1ccc(Cl)c(Cn2c(CN3CCCC3)nc4ccccc24)c1 4552 2 1705821 predicted 3 5.45750481441002 enhancer molregno 1705821 Cl.Cl.Cl.Cl.Clc1cc(Cl)cc(Cn2c(CN3CCCC3)nc4ccccc24)c1 4552 2 407855 predicted 4.4818925321799 2.56463442565186 inhibitor molregno 407855 OC1(CCN(Cc2n[nH]c3ccccc23)CC1)c4ccc(Cl)c(Cl)c4 3066 4 95916 predicted 4.45716702083384 2.9292031281751 inhibitor molregno 95916 OC(=O)\C=C/C(=O)O.Clc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccccc3 1491 3 336581 predicted 4.62929081058846 3.76071675220308 inhibitor molregno 336581 CC(C)c1cc2nc(C)nc(O)c2cc1c3ccc(C)c(Cl)c3 2595 2 336528 predicted 4.62929081058846 3.36529254395664 inhibitor molregno 336528 CCc1nc(O)c2cc(c3ccc(Cl)cc3)c(cc2n1)C(C)C 2595 2 818560 predicted 3.00583001451237 5.13268170762632 enhancer molregno 818560 COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c2ccc3OCCOc3c2 5489 3 571937 predicted 3.10016439058128 5.3271703350938 enhancer molregno 571937 COc1ccc(cc1N)C2=C(Cl)SC(=O)N2c3cc(OC)c(OC)c(OC)c3 4001 5 1357731 predicted 3.23222880999764 5.64359653068331 enhancer molregno 1357731 OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3cnc4[nH]ccc4c3)[C@@H](O)[C@@H](O)[C@@H]1O 2631 4 204148 predicted 3 5.6493144116572 enhancer molregno 204148 Clc1ccc(NC(=O)NCC(=O)Nc2ccc(cc2)N3CCOCC3=O)cc1 78 7 1148164 predicted 3.11880927771128 5.12767488848536 enhancer molregno 1148164 N[C@@H](CC(=O)N1CCN(C(=O)C1)c2ccccn2)Cc3cc(F)c(F)cc3F 7485 2 1366785 predicted 4.33236872979804 4.93504524209282 both molregno 1366785 CC1=NC(=O)c2sc(nc2N1Cc3cccc(c3C)C(F)(F)F)N4CCOCC4 8634 8 1986276 predicted 4.284 2.37010085986766 inhibitor molregno 1986276 CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(COCC(=N3)N)C(F)F 11056 2 878782 predicted 3.02288635391512 5.00333874297601 enhancer molregno 878782 COc1ccc(C2C3=C(O)CCCC3=Nc4nc(nn24)C(F)(F)F)c(OC)c1OC 5249 5 253153 predicted 3.05690977545327 5.13043478658022 enhancer molregno 253153 Fc1ccc(cc1)C(Oc2ccc(cc2)C(F)(F)F)C3CCCNC3 818 4 95915 predicted 4.63762719498235 3.40756410238254 inhibitor molregno 95915 OC(=O)\C=C/C(=O)O.Fc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccccc3 1491 3 1221560 predicted 4.81189918969451 4.23406911554319 inhibitor molregno 1221560 Cc1cc(C)c(C(O)c2nc(c[nH]2)c3cccc(F)c3)c(C)c1 7864 2 1235600 predicted 4.5921875 2.772797431136 inhibitor molregno 1235600 Cc1cc(C)c(C(O)c2nc(c[nH]2)c3ccccc3F)c(C)c1 7864 2 1222444 predicted 4.33764285714286 3.27741037416135 inhibitor molregno 1222444 COc1ccc(CC(N)c2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1 7862 4 732226 actual 3 8.99995656838041 enhancer molregno 732226 CN(C)c1ccc(cc1)C2Nc3cccc4cccc(N2)c34 4665 17 36644 predicted 3 4.99757599493788 enhancer molregno 36644 CN1CCC(=CC1)c2c[nH]c3ccc(cc23)c4ccncc4 1473 5 3787 predicted 4.36792464347437 6.03376155560808 enhancer molregno 3787 C(Cc1c[nH]c2ccccc12)NCc3c[nH]c4ccccc34 2166 3 1422052 predicted 4.33425 5.50019554007722 enhancer molregno 1422052 NCCCCNc1c2ccccc2oc3nc4ccccc4c13 8761 5 1618632 predicted 3.79753702718132 5.01391816857831 enhancer molregno 1618632 Nc1ccc(CC(=O)N2CCc3c(C2)[nH]c4ccccc34)cc1 840 2 999786 actual 5.381 2.00043451177402 inhibitor molregno 999786 O=C(N1CCN(CC1)c2ccccc2)c3c[nH]c4ccccc34 5832 7 1072973 predicted 3.34843316395301 6.38870490261562 enhancer molregno 1072973 CC(C)C(O)(c1ccc2c3CNC(=O)c3ccc2c1)c4c[nH]cn4 7168 4 1072975 predicted 3.1625790817416 6.38870490261562 enhancer molregno 1072975 CC(C)C(O)(c1ccc2cc3C(=O)NCc3cc2c1)c4c[nH]cn4 7168 3 843157 actual 3 8.99995656838041 enhancer molregno 843157 Cc1cc(c2NC(C3CC=CC3c2c1C)c4ccccn4)[N+](=O)[O-] 5217 22 1681237 actual 6.717 2.00043451177402 inhibitor molregno 1681237 CC(C)n1cc(\C=N\Nc2ccc(cc2)C(=O)O)c3ccccc13 5770 16 1141214 predicted 3.04628357275927 5.95850193079734 enhancer molregno 1141214 CC(=O)Nc1cccc(c1)c2ccc(cc2)C(C)(O)c3c[nH]cn3 7449 3 572565 predicted 5.02375 2.55102158270152 inhibitor molregno 572565 COc1cc2Cc3c(NCc4ccccc4)n[nH]c3c2cc1OC 4028 2 923548 actual 4.967 2.00043451177402 inhibitor molregno 923548 NC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 4857 6 734118 actual 3 5.21260809288144 enhancer molregno 734118 CC(C)CN1C(=O)C(=C(O)c2ccccc12)C(=O)Nc3ccncc3 333 10 844250 predicted 4.41128530095678 2.82129893981646 inhibitor molregno 844250 OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc3ccccc3 6817 3 813578 actual 3 5.19426522798427 enhancer molregno 813578 CN(CC(=O)Nc1ccccc1C)S(=O)(=O)c2cccc3cccnc23 6134 3 870206 actual 5.122 2.00043451177402 inhibitor molregno 870206 COc1ccc(C)cc1NC(=O)C2=Cc3c(CO)cnc(C)c3OC2=N 654 4 215338 predicted 4.59742464347437 3.06765720573966 inhibitor molregno 215338 COC(=O)CC(=O)Nc1cccc(OCc2nc3ccccc3n2C)c1 1463 4 919646 actual 3 5.05217801166507 enhancer molregno 919646 OC1CCCN(C1)C(=O)c2cc(COc3ccc4ncccc4c3)on2 5628 7 886053 actual 3 5.03476210625921 enhancer molregno 886053 COc1cccc(c1)C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2 6856 5 391110 predicted 4.36613717701214 3.35487371429122 inhibitor molregno 391110 COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccccc3)C(=S)N 2961 2 1008391 predicted 5.86515198496183 2.84180047368629 inhibitor molregno 1008391 COc1ccc(CC(=O)N2CCN=C2SCc3cccc(c3)[N+](=O)[O-])cc1 6046 12 1009121 actual 8.337 2.00043451177402 inhibitor molregno 1009121 COc1ccc(CC(=O)N2CCN=C2SCc3ccc(cc3)[N+](=O)[O-])cc1 6046 12 818897 actual 5.923 2.00043451177402 inhibitor molregno 818897 COc1ccc(cc1)N(C)S(=O)(=O)c2cccc(c2)C(=O)Nc3nc(C)cs3 6611 6 1494676 predicted 3.1649484781577 5.07286614431888 enhancer molregno 1494676 CCCOC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1 9018 2 391111 predicted 4.76735622803514 3.09514080272474 inhibitor molregno 391111 COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(O)cc3)C(=S)N 2961 2 1530710 predicted 3.16396527448288 5.39277778904184 enhancer molregno 1530710 CS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)N2CCc3ccccc3C2 5296 5 240919 predicted 3.3192477567494 5.48723452246794 enhancer molregno 240919 C[C@@H](\N=C(/S)\Nc1ccc(C)cn1)c2cccc3ccccc23 1089 2 240851 predicted 3.3192477567494 5.35604573254185 enhancer molregno 240851 C[C@H](\N=C(/S)\Nc1cccc(C)n1)c2cccc3ccccc23 1089 2 922060 actual 3 5.62973141792582 enhancer molregno 922060 [Br-].Cc1ccc(cc1)C(=O)C[n+]2ccc(cc2)c3nnc4CCCn34 5411 8 1588822 predicted 4.90525 2.80363967313946 inhibitor molregno 1588822 NCCCNc1ccn2ncc(c3ccc4ccccc4c3)c2n1 9383 3 832359 predicted 4.42390414855904 3.21695550434919 inhibitor molregno 832359 CN(C)C(=O)c1ccc(cc1)c2nccc(NCc3cccnc3)n2 7006 4 1139744 predicted 4.3490082810238 4.70262125044337 inhibitor molregno 1139744 O=C1Nc2ccccc2/C/1=N/NC(=S)Nc3ccc(cc3)N4CCOCC4 7434 4 979924 predicted 3 5.31522237675331 enhancer molregno 979924 CCN(C(=O)c1ccncc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O 3744 2 1230594 predicted 3.00345010044425 5.02476765798288 enhancer molregno 1230594 COCCn1c(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)nc4ccccc14 7843 2 239363 predicted 3.25368107213702 5.21843186790655 enhancer molregno 239363 CN(C)CCN1Nc2c3cc(OC(=O)C)ccc3nc4c(ccc1c24)[N+](=O)[O-].CS(=O)(=O)O 862 2 2094822 predicted 4.43862745713203 2.72775093809844 inhibitor molregno 2094822 COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)nc(OC)n1 11676 3 149809 predicted 4.385 3.51090771436067 inhibitor molregno 149809 CC1=CC(C)(C)Nc2cc3C(O)c4ccccc4c3cc12 1205 2 2091271 predicted 4.4575 3.21704533019517 inhibitor molregno 2091271 Cc1ccccc1c2cc(ccc2C)C(=O)N3CC=CC3 2551 2 864812 actual 3 8.99995656838041 enhancer molregno 864812 Cl.CN(C)CCc1cc2OCOc2c3c1ccc4ccccc34 3460 21 469263 predicted 3.02365023046352 5.64867451682412 enhancer molregno 469263 CN(C)CCc1cc2OCOc2c3c1ccc4ccccc34 3460 12 337009 predicted 3.21570012771955 5.28337770746969 enhancer molregno 337009 CCCCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 2597 17 997445 actual 3 5.01737409606942 enhancer molregno 997445 OCc1ccc(OCCCOc2cccc3cccnc23)cc1 6822 4 359635 predicted 5.37475 2.3993300642866 inhibitor molregno 359635 OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)c4cocc4 2757 3 1001083 actual 3 5.05217801166507 enhancer molregno 1001083 CN1\C(=C/C(=O)COC(=O)c2occc2)\C(C)(C)c3ccccc13 5192 7 1957094 predicted 4.28975 2.98192224344638 inhibitor molregno 1957094 CCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1 10793 2 1610645 predicted 5.13828510450294 3.24551375855016 inhibitor molregno 1610645 COc1cc(cc(OC)c1OC)C(=O)c2cc3cc(N)cc(OC)c3s2 9436 22 1011320 actual 3 5.0871501757189 enhancer molregno 1011320 COc1ccc(cc1)C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC 5787 5 747752 actual 3 5.0871501757189 enhancer molregno 747752 COc1cccc(c1)C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC 5787 10 734461 actual 3 5.17609125905568 enhancer molregno 734461 Cl.CN(C)Cc1ccccc1Sc2cccc3ccccc23 5203 16 1110844 predicted 3.00070396139324 5.23173552726976 enhancer molregno 1110844 Cl.CN1CCC(=C(c2ccccc2)c3ccc(Br)cc3)CC1 7242 6 1110844 predicted 3.00070396139324 5.23173552726976 enhancer molregno 1110844 Cl.CN1CCC(=C(c2ccccc2)c3ccc(Br)cc3)CC1 7242 6 410060 predicted 3.27120923331335 5.08314674328192 enhancer molregno 410060 NC(C(=O)N1CCN(CC1)c2ccc3[nH]ncc3c2)c4ccc(Br)cc4 3090 5 1229087 predicted 3 5.13786596719583 enhancer molregno 1229087 CC(C)OC(=O)c1c(NC(=O)C2CCC2)scc1c3ccc(Br)cc3 7816 5 379391 predicted 4.42091614881098 3.0571761178435 inhibitor drug 3-BROMOBOLDINE COc1cc2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c2c34)cc1O 2652 8 263071 predicted 4.33425 2.18667388785895 inhibitor molregno 263071 C[C@]1(CCCN1S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)N[C@@H](Cc3cccs3)C(=O)O 186 4 795271 actual 3 5.41017446508905 enhancer molregno 795271 CCOC(=O)N1CCN(CC1)C(=O)c2oc(CS(=O)(=O)c3c(Cl)cccc3Cl)cc2 606 9 64502 predicted 3.21394275135049 5.05049492715203 enhancer molregno 64502 CNC(=O)COc1ccc(Cl)cc1CNC(=O)CN2C(=CC(=C(N)C2=O)C(F)(F)F)C 790 5 1705817 predicted 4.4045 4.29371314541332 inhibitor molregno 1705817 Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc4ccccc24)c1 4552 2 1704926 predicted 4.4045 4.06733754482353 inhibitor molregno 1704926 Cl.Cl.Cl.Clc1ccccc1Cn2c(CN3CCCC3)nc4ccccc24 4552 2 1705140 predicted 4.4045 5.30587704056282 enhancer molregno 1705140 Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1 4552 18 831827 predicted 3.00290366355195 5.00631270643534 enhancer drug CLEMIZOLE Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1 4552 18 407856 predicted 4.4211113264189 3.43573357785111 inhibitor molregno 407856 OC1(CCN(Cc2n[nH]c3ccccc23)CC1)c4ccc(Cl)cc4 3066 4 868611 actual 3 4.98262590393058 enhancer molregno 868611 CC1CCCN(C1)C(=O)c2cc3c(nn(C)c3s2)c4ccc(Cl)cc4 5150 7 1273384 predicted 3.47559217316452 5.70222925568512 enhancer molregno 1273384 Nc1nc(Cl)c(\C=C\c2cccc(c2)C#N)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1 8021 3 1273383 predicted 3.47559217316452 5.70222925568512 enhancer molregno 1273383 Nc1nc(Cl)c(\C=C\c2ccc(cc2)C#N)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1 8021 3 1059483 predicted 3 5.08476529948397 enhancer molregno 1059483 Clc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ccccc4 7118 4 546735 predicted 5.325 2.00043451177402 inhibitor molregno 546735 Br.Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c3ccccc3 19 26 1087695 actual 3 5.50060235056919 enhancer molregno 1087695 COc1ccccc1CN(C)C(=O)C2(CC2)c3ccc(Cl)cc3 7421 4 986628 predicted 4.33410984316004 2.7400135842235 inhibitor molregno 986628 COc1ccc(cc1F)C(=O)N2CCCC(C2)Nc3ccc(F)cc3 5725 4 752779 actual 3 5.06963592814139 enhancer molregno 752779 FC(F)S(=O)(=O)c1cccc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)c1 5128 12 2035665 predicted 4.97871968632008 2.69717386061016 inhibitor molregno 2035665 CC(CF)Oc1cc(F)ccc1Nc2ncnc3sc(C(=O)NCCO)c(C)c23 11012 2 1843337 predicted 4.64250580367635 3.03795019190728 inhibitor molregno 1843337 FC(F)(F)CN1CCC(CC1)NC(=O)c2ccc(Oc3ccccc3)nc2 10073 2 1762940 predicted 3.35340547737812 5.31877494582255 enhancer molregno 1762940 [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc3ncsc3c4cccc(c4)C(F)(F)F 9907 4 2032924 predicted 4.54242184974149 3.57978950616338 inhibitor molregno 2032924 CN(C)Cc1ccc(Nc2ncc3C(=O)C(=C(N)N(CC(F)(F)F)c3n2)C(=O)N)cc1 11116 2 51776 predicted 3.11143215596615 5.26684780948623 enhancer molregno 51776 CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1 6193 8 957821 actual 3 5.32735893438633 enhancer molregno 957821 CN1CCC(CC1)Oc2ccccc2Sc3ccc(cc3)C(F)(F)F.OC(=O)C(=O)O 5451 9 1462154 predicted 3.01453534164069 4.98759873069776 enhancer molregno 1462154 CCOP(=O)(OCC)C(NC(=O)c1ccccc1C(F)(F)F)c2ccccc2F 8878 2 1150639 predicted 4.38025 3.80417264454702 inhibitor molregno 1150639 CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccncc4 4199 3 1150628 predicted 4.38025 3.04559074592572 inhibitor molregno 1150628 CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccccn4 4199 3 1150633 predicted 4.38025 3.04559074592572 inhibitor molregno 1150633 CN1CCc2c(C1)c3cc(F)ccc3n2CCc4cccnc4 4199 3 2030615 predicted 3.13708158152148 5.22220038113714 enhancer molregno 2030615 CC(C)(C)NS(=O)(=O)c1ccccc1c2cnc(c(F)c2)c3cnc(N)nc3 11219 2 1059484 predicted 3 6.69894828852623 enhancer molregno 1059484 Fc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ccccc4 7118 4 213876 predicted 5.25290647598265 2.44011791974698 inhibitor molregno 213876 CS(=O)(=O)O.Oc1ccc(cc1)C2CN(CC=C)CCc3c(F)c(O)c(O)cc23 19 3 649562 predicted 4.50348183052253 2.73115141514811 inhibitor molregno 649562 OC(=O)C(=O)O.OC1(CCN(Cc2c[nH]c3ncccc23)CC1)c4ccc(I)cc4 3066 5 1137792 predicted 3 5.13151548659487 enhancer molregno 1137792 CC1=C2OCCCCCN3C(=O)C(O)(c4cc(I)ccc34)C2(C)SC1=O 7439 2 1243283 predicted 3.159 5.73471811253801 enhancer molregno 1243283 C[N+](C)(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1 7835 2 1094849 predicted 4.5039862255081 3.65175401543861 inhibitor molregno 1094849 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c5ccc6ccccc6c5 4966 5 818356 predicted 4.49528413074342 3.43290099393262 inhibitor drug MEBHYDROLIN NAPHTHALENESULFONATE CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c5cccc6c(cccc56)S(=O)(=O)O 4966 5 2058369 predicted 4.56209387507519 3.24811389758513 inhibitor molregno 2058369 O=C(CCCCCc1ccccc1)c2nc3ccccc3[nH]2 11405 2 1403009 predicted 4.65030449591495 2.72320165099565 inhibitor molregno 1403009 COc1ccccc1c2c[nH]c(n2)C(O)c3cccc(C)c3C 7864 2 977570 predicted 4.84169049862138 3.27899589163445 inhibitor molregno 977570 CCN(C1N(C(=O)C)c2ccccc2C1=O)c3cccc(C)c3 6738 5 1114016 actual 5.118 2.00043451177402 inhibitor molregno 1114016 Oc1ccc(CCNC(=O)CCc2c[nH]c3ccccc23)cc1 7298 2 415490 predicted 4.33425 3.2926988339231 inhibitor molregno 415490 C[S+]([O-])c1ccc(CC2(O)N3CCCN=C3c4ccccc24)cc1 1471 2 1012630 actual 6.085 2.00043451177402 inhibitor molregno 1012630 CN(C)c1ccc(CN(Cc2occc2)C(=O)c3occc3)cc1 6713 9 198940 predicted 4.299 3.58925708933967 inhibitor molregno 198940 COc1cc(NCc2ccc3ccccc3n2)cc(OC)c1OC 1766 8 1698605 actual 3 5.54967192186827 enhancer molregno 1698605 COc1ccc(OCC(=O)N\N=C\2/CCCc3ccccc23)cc1 5661 9 950996 actual 3 5.2498774732166 enhancer molregno 950996 COc1ccc(CNC(=O)c2ccc(cc2)N3CCCC3=O)cc1 4267 5 1108262 predicted 5.77634567090507 3.2282348768168 inhibitor molregno 1108262 CCOC(=O)C1=CC[C@@H]2N(C)C1C(=O)c3c2n(C)c4ccccc34 784 3 854201 actual 3 5.34748739690298 enhancer molregno 854201 COCCN1C(=Nc2ccccc2C1=O)SCCOc3ccccc3 5153 10 1495473 predicted 3.09431891676999 5.03605087764543 enhancer molregno 1495473 CNC(=O)\C(=N\OC)\c1ccccc1Oc2cccc(OCC=C)c2 9007 6 803300 predicted 3.04626251386454 4.98105488958659 enhancer molregno 803300 COc1ccc(cc1)c2oc(C)c(CSCC(=O)NCc3occc3)n2 4766 15 1161791 predicted 4.46127114907421 3.30727727822638 inhibitor molregno 1161791 COc1cccc(c1)c2sc(N)nc2c3cc(OC)c(OC)c(OC)c3 2994 8 1275642 predicted 4.35183941989419 3.12308482614419 inhibitor molregno 1275642 COc1ccc2nc(Sc3cc(OC)c(OC)c(OC)c3)ccc2c1N 8015 4 798213 actual 3 5.10473535052001 enhancer molregno 798213 CCN1C(=O)c2c3CCCCc3sc2N=C1SCc4oc(cc4)C(=O)OC 6087 6 168677 predicted 4.4105 3.02757924078637 inhibitor molregno 168677 CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc2ccc(cc2)C(=O)O 2280 2 1057266 predicted 3.06855305387583 5.27612102160132 enhancer molregno 1057266 [O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N(CC2CCCO2)Cc3ccccc3 7099 2 1731864 predicted 3.19479998202158 5.88300958828358 enhancer molregno 1731864 Cc1ccc2nc(NCCCN)c3c4ccccc4[nH]c3c2c1 2831 7 496273 predicted 4.797 3.27355784466025 inhibitor molregno 496273 CN1CCN(CC1)c2cnc3cccc(c4ccccc4)c3n2 788 2 1731871 predicted 3.10129635980823 5.55340063418962 enhancer molregno 1731871 Cn1c2ccccc2c3c(NCCCN)nc4ccccc4c13 9615 8 1353766 predicted 3.17589963781937 5.70435333727369 enhancer molregno 1353766 Cn1c2ccccc2c(NCCCN)c3c4ccccc4nc13 8594 8 1731851 predicted 5.00006907837506 5.88300958828358 both molregno 1731851 NCCCCNc1nc2ccccc2c3[nH]c4ccccc4c13 9617 7 162226 predicted 3.30013241021659 5.07563588045782 enhancer molregno 162226 CCCN1CCCC12c3ccccc3c4nc(O)c5nccn5c24 759 12 248232 predicted 3.06787222753515 5.14760250813592 enhancer molregno 248232 CN(C)CCCNc1ccc2ncn3c4ccccc4C(=O)c1c23 2287 3 1986608 predicted 3.05121879790794 5.05570614890767 enhancer molregno 1986608 C[C@@H](Oc1cc(cc2ncccc12)c3cnn(C)c3)[C@H]4CNC(=O)C4 10953 2 1180893 predicted 4.91305602777845 2.90373649280259 inhibitor molregno 1180893 Cc1nc2ccc(NCC[N+](C)(C)[O-])c3C(=O)c4ccccc4n1c23 770 3 1700952 actual 5.793 2.00043451177402 inhibitor molregno 1700952 C\C(=N/NC(=O)c1cccc(c1)N2CCCC2=O)\c3ccc(N)cc3 4938 9 743555 actual 5.686 2.00043451177402 inhibitor molregno 743555 [O-][N+](=O)c1cccc(CN2CCN(CC2)c3cccc4[nH]ccc34)c1 65 10 1216859 predicted 4.43678029986457 3.08355796997507 inhibitor molregno 1216859 CN(C)Cc1csc(NC(=O)Nc2ccccc2Oc3ccccc3)n1 7855 5 630834 predicted 3.16762182520717 8.00746372775879 enhancer molregno 630834 [Cl-].CN(C)C(=O)Oc1ccc(cc1)c2cn3c(NC(=O)C)cccc3[n+]2C 4402 2 630918 predicted 3.16762182520717 8.00746372775879 enhancer molregno 630918 [Cl-].CN(C)C(=O)Oc1cccc(c1)c2cn3c(NC(=O)C)cccc3[n+]2C 4402 2 233434 predicted 3.08630648161269 5.55925362218932 enhancer molregno 233434 COc1cc(OC)c(cc1NC(=O)C)c2nc(C)c([nH]2)c3cccnc3 184 2 1076022 predicted 3.19794668271283 6.15601667511292 enhancer molregno 1076022 COc1ccc(cc1)c2cc(nc(C)c2CN)C(=O)Nc3cc(C)on3 7191 2 2014566 predicted 3.16717253297521 5.01131999536544 enhancer molregno 2014566 CC(C)NC(=O)c1ccc(OCc2c(C)onc2c3ccncc3)nc1 10973 2 995717 predicted 4.40525511300481 5.5846715264431 enhancer molregno 995717 Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCc4ccccc4 6930 2 1988413 predicted 3.0853646631799 6.01017807385137 enhancer molregno 1988413 CNC(=O)c1cccc(c1)c2n[nH]c3ccnc(OC4CCOCC4)c23 11015 2 776331 actual 3 8.99995656838041 enhancer molregno 776331 COc1ccc2c(CCc3c2onc3C(=O)NCCCn4ccnc4)c1 4899 10 1960431 predicted 3.09034554807745 5.44359159551871 enhancer molregno 1960431 CO[C@@H]1CCN2[C@@H](C1)c3c(NC(=O)Nc4ccccn4)cccc3C2=O 10807 4 1441677 predicted 4.36360878606778 3.10126781476532 inhibitor molregno 1441677 COc1cccnc1NC(=O)Nc2cccc3C(=O)N4CCCCC4c23 8830 4 1788911 predicted 3 5.05044981157686 enhancer molregno 1788911 O=C(NCc1occc1)N2CCC(CC2)c3onc(n3)c4ccccc4 9932 2 864683 actual 5.95 2.00043451177402 inhibitor molregno 864683 CCSc1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N(C)c3ccc(C)cc3)s1 5032 7 502 predicted 3.11847774854187 5.40300837269741 enhancer molregno 502 CN1CCN2CC(c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4C2C1)[N+](=O)[O-] 682 2 563138 predicted 3 5.22450003553153 enhancer molregno 563138 CC(C)NS(=O)(=O)c1ccc(NC(=O)CC2=NNC(=O)c3ccccc23)cc1 3802 3 385223 predicted 4.32353747105408 2.84604593687604 inhibitor molregno 385223 NC(=N)NCCC[C@@H](NC(=O)c1oc(cc1)c2csc3ccccc23)C(=O)O 2919 2 1236073 actual 3 6.19497660321606 enhancer molregno 1236073 COc1ccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc23)cc1OC 7281 3 165197 predicted 4.37159959999419 3.12602654485062 inhibitor molregno 165197 COc1ccc(cc1)S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO 2150 5 1151589 predicted 4.459 2.65097478712745 inhibitor molregno 1151589 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Nc4nc(SC)nc(N)c24 6787 3 961273 actual 6.39 2.00043451177402 inhibitor molregno 961273 CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)NC(C)c3ccc(cc3)S(=O)(=O)N 6564 6 1020304 actual 6.327 2.00043451177402 inhibitor molregno 1020304 CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c(cc2[N+](=O)[O-])[N+](=O)[O-])c1 6587 13 779942 predicted 5.49525 2.57192439733098 inhibitor molregno 779942 CC(=O)c1ccccc1Oc2cc(NN3CCCCC3)c(cc2[N+](=O)[O-])[N+](=O)[O-] 6587 16 1684916 actual 3 5.0871501757189 enhancer molregno 1684916 CC(=O)Nc1ccc(cc1)S(=O)(=O)\N=C\2/SCCN2S(=O)(=O)c3ccc(NC(=O)C)cc3 5211 10 1416069 predicted 4.37302598521866 3.54954264315603 inhibitor molregno 1416069 NC(c1ccccc1)c2csc(NC(=O)NCCc3ccccc3)n2 8719 3 383834 predicted 3.03750612633917 5.08415068482847 enhancer molregno 383834 Nc1nccc2scc(c3ccc(NC(=O)NC4CCCC4)cc3)c12 2910 2 1820558 predicted 3.33519008147023 6.23592780649011 enhancer molregno 1820558 Cc1c[nH]c2ncnc(N3CCN4C(C3)CN(C4=O)c5ccccc5)c12 9855 2 943545 actual 3 5.45425837176016 enhancer molregno 943545 CC(OC(=O)c1cccc(c1)n2cnnn2)C(=O)Nc3ccc(cc3)N(C)C 6582 2 412089 predicted 3.08466875296368 5.15978021088574 enhancer molregno 412089 CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4nc(cs4)C(=O)NCCN 3119 2 2006624 predicted 4.47443319210992 3.81163065975005 inhibitor molregno 2006624 CCOC(=O)c1nc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3n2)cn1C 11201 2 2093373 predicted 3 5.43226079447661 enhancer molregno 2093373 Nc1ncnc2c1c(C#N)c(NCc3ccccc3)n2[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 541 2 1753255 predicted 3 6.08545157531361 enhancer molregno 1753255 NC1=NC(=O)C2=C(NCC(=N2)CSc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1 21 2 2092674 predicted 4.828 3.22304896795749 inhibitor molregno 2092674 C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4 11646 4 2092686 predicted 4.828 3.24663483140307 inhibitor molregno 2092686 C[C@@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4 11646 2 1430295 predicted 3.03367464347437 6.49617862622758 enhancer molregno 1430295 CN1CCN(CC1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2 4798 2 239328 predicted 4.34707036013076 3.20550782354344 inhibitor molregno 239328 NC(=N)c1ccc2[nH]c(CCCc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1 144 2 600185 predicted 4.67852536435616 3.1430091962567 inhibitor molregno 600185 Oc1ccc2CCCC\C=C\Cc3ccc(Oc1c2)cc3 4234 3 1731995 predicted 3.36037556005677 5.50019554007722 enhancer molregno 1731995 COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccccc2SC 294 2 1002758 actual 3 5.0871501757189 enhancer molregno 1002758 C\C=C(/C)\C(=O)OC(C)(C)[C@H]1Cc2cc3C=CC(=O)Oc3cc2O1 7209 4 1528628 predicted 4.33806312421339 2.82853496611363 inhibitor molregno 1528628 O[C@@H](CCc1ccc(O)cc1)CC(=O)\C=C\c2ccc(O)c(O)c2 9146 2 1356565 predicted 5.156 2.5591526400288 inhibitor drug LASIONECTRIN CCC[C@@H]1C[C@H]2OC(=O)c3c(O)c4c(O)cc(OC)cc4cc3[C@H]2O1 8604 2 614060 predicted 4.28882207971191 3.23149808589646 inhibitor drug DIDEMETHYLTETRAHYDROCURCUMIN Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)c(O)c2)cc1O 4281 3 956805 predicted 3 4.98803629322286 enhancer molregno 956805 C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(Cc3ccccc23)c1 5267 6 286940 predicted 3 5.0233698738595 enhancer molregno 286940 CN(C)CCCc1c([nH]c2ccccc12)c3cccc(Br)c3 1051 3 61981 predicted 4.42285978429427 2.41325293966448 inhibitor molregno 61981 COc1ccc(Br)cc1CCc2ccccc2C3=NCCCN3 1416 3 243756 predicted 4.16927148398381 5.19134688331071 enhancer molregno 243756 CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 206 4 244418 predicted 4.16927148398381 5.21565105522076 enhancer molregno 244418 CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 206 4 946461 actual 3 5.01737409606942 enhancer molregno 946461 Clc1ccc(OCCCC(=O)N2CCN(CC2)c3ccccn3)c(Cl)c1 5016 16 520876 predicted 3.09167094737698 6.68968830866677 enhancer molregno 520876 Cc1c(OCc2ccc(Cl)c(Cl)c2)cccc1C3CCNCC3 3700 2 341802 predicted 3.11758742350104 5.43094100220981 enhancer molregno 341802 COc1c(Cl)cc2CCN(C)CCc3ccccc3Cc2c1Cl 2624 5 1011214 actual 3 5.36797678529459 enhancer molregno 1011214 COc1ccccc1C2CCN(Cc3ccc(Cl)cc3Cl)CC2 4760 5 28944 predicted 3 5.20781195282548 enhancer molregno 28944 Clc1cc(Cl)cc(COCC2(CCNCC2)c3ccccc3)c1 990 2 788523 actual 3 5.0871501757189 enhancer molregno 788523 Cl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1 5001 14 862990 actual 5.401 2.00043451177402 inhibitor molregno 862990 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(C)cc3Cl 4456 7 1245840 actual 3 5.14017870316504 enhancer molregno 1245840 COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC 7804 3 1106533 predicted 4.42896155900763 3.36218910049192 inhibitor molregno 1106533 Cc1ccc(cc1NS(=O)(=O)c2ccc(Cl)c(c2)C(=O)O)S(=O)(=O)N3CCCCC3 6604 2 147032 predicted 4.456 2.49868549846735 inhibitor molregno 147032 OCc1cnn2cccc(CN3CCN(CC3)c4ccc(Cl)cc4)c12 241 4 2009231 predicted 4.28828556662677 4.02716085423982 inhibitor molregno 2009231 CN(C)C(=O)c1cc2NC(=O)c3cnc(C4CCCCC4)n3c2cc1Cl 11064 3 724502 actual 3 8.99995656838041 enhancer molregno 724502 CCn1c(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccc(Cl)cc4 5838 12 923816 actual 3 5 enhancer molregno 923816 CCC(C)(N(N=O)c1ccccc1Cl)c2nnnn2c3c(C)cccc3C 4835 12 564696 predicted 4.37153653766815 3.37487244752505 inhibitor molregno 564696 CCCCCN1C(=O)CN(C)c2ncc(cc12)c3ccc(F)c(F)c3 3888 2 1413035 predicted 4.813125 2.00043451177402 inhibitor molregno 1413035 Fc1ccc(CNC(=O)CN2CCN(CC2)c3ccc(F)cc3)cc1 2406 3 325989 predicted 3 5.13733426202536 enhancer molregno 325989 N[C@@H](CC(=O)N1CCc2oc(nc2C1)C3CC3)Cc4cc(F)ccc4F 2519 3 552201 predicted 3.23308832492276 5.40690305636248 enhancer molregno 552201 Cl.CN1CCN(Cc2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O)CC1 1388 7 664257 predicted 3.23308832492276 5.59095115733755 enhancer molregno 664257 CN1CCN(Cc2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O)CC1 1388 7 1985458 predicted 4.4315 3.33055651558294 inhibitor molregno 1985458 Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@H](CN)C4 10932 4 2003931 predicted 3.18563384778825 5.14425552863645 enhancer molregno 2003931 CC1(C)OCC(=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F)N 11252 3 1981589 predicted 4.4315 3.31779307840667 inhibitor molregno 1981589 Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CCC(N)CC(F)(F)C4 10933 2 1981605 predicted 4.4315 3.31779307840667 inhibitor molregno 1981605 Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CC[C@H](N)CC(F)(F)C4 10933 2 1981606 predicted 4.4315 3.31779307840667 inhibitor molregno 1981606 Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CC[C@@H](N)CC(F)(F)C4 10933 2 1981487 predicted 4.60205594807468 3.31779307840667 inhibitor molregno 1981487 Cn1ncc(NC(=O)c2nc(sc2N)c3ncccc3F)c1N4CC[C@H](N)CC(F)(F)C4 10933 2 1981496 predicted 4.60205594807468 3.31779307840667 inhibitor molregno 1981496 Cn1ncc(NC(=O)c2nc(sc2N)c3ncccc3F)c1N4CC[C@@H](N)CC(F)(F)C4 10933 2 1981598 predicted 4.4315 3.31779307840667 inhibitor molregno 1981598 Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cncc3F)c1N4CC[C@H](N)[C@@H](F)CC4 10933 2 1981621 predicted 4.4315 3.31779307840667 inhibitor molregno 1981621 Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cncc3F)c1N4CC[C@@H](N)[C@H](F)CC4 10933 2 1744314 predicted 3 5.27687501682725 enhancer molregno 1744314 Cl.CN(C)C(C)(C)c1ccc(cc1)C(F)(F)C(F)(F)c2ccccc2 9689 2 1110555 actual 4.861 2.00043451177402 inhibitor molregno 1110555 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCc3ccccc3 7202 2 363721 predicted 5.06932413844295 2.7888307870576 inhibitor molregno 363721 C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(F)cc2 2782 2 363727 predicted 4.4754829612694 3.54346362216312 inhibitor molregno 363727 C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccccc2F 2782 2 889707 actual 3 5.12240640009291 enhancer molregno 889707 COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c3ccc(F)cc3)cc1 6097 7 1168538 predicted 3.54407714520241 4.98440393709861 enhancer molregno 1168538 Oc1cc(cc(C(=O)NCc2ccc(F)cc2)c1O)S(=O)(=O)N3CCCCC3 6604 3 1559852 predicted 3.63424593634377 4.98198893530565 enhancer molregno 1559852 C[C@@]1(N=C(N)[C@H]2CCCCN12)c3cccc(c3)c4cncc(F)c4 9220 2 251811 predicted 4.42784944686292 3.09205589063066 inhibitor molregno 251811 CCCNC(=O)N1N=C(c2ccc(N)cc2)c3cc(F)ccc3C1C 2229 5 716985 predicted 3.4869140714851 5.16299332995556 enhancer molregno 716985 CCO\N=C\1/CN(CC1\C(=N/O)\N)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 4615 5 2059331 predicted 3.01453534164069 5.39671661108798 enhancer molregno 2059331 OC(=O)CCNc1nc(cc(n1)n2nccn2)N3CCN(CC3)c4ccc(F)cc4 11395 2 2059337 predicted 3.01453534164069 5.39671661108798 enhancer molregno 2059337 OC(=O)CCNc1nc(cc(n1)n2ccnn2)N3CCN(CC3)c4ccc(F)cc4 11395 2 107923 predicted 3.06179779589115 5.20099310900889 enhancer molregno 107923 CCCCc1nc2ccccc2n1Cc3cc(C)c(O)c(I)c3 1126 2 425986 predicted 5.05241666666667 3.68482720172686 inhibitor molregno 425986 CCCCc1ccc(cc1)c2nnc(c3ccccc3)n2C 3302 3 2007020 predicted 4.32966808333535 2.82952790591717 inhibitor molregno 2007020 Cc1[nH]nc2NC3=C([C@@H](c4ccccc4)c12)C(=O)CC(C)(C)C3 11256 6 520727 predicted 4.39341734738604 4.7933334192176 inhibitor molregno 520727 Cc1c(OCc2cccc(c2)C#N)cccc1N3CCNCC3 3699 2 218635 predicted 3.02180301246103 6.23073608780532 enhancer molregno 218635 CN(C)Cc1ccc(cc1)C2(O)N3CCN=C3c4ccccc24 25 2 1785965 predicted 4.137 5.3094953757832 enhancer molregno 1785965 CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12 9879 3 1093119 actual 5.756 2.00043451177402 inhibitor molregno 1093119 CCN(CCNC(=O)c1ccc(cc1)C#N)c2cccc(C)c2 7325 5 1966266 predicted 4.39531950372091 3.84059977028154 inhibitor molregno 1966266 CCN(CC)c1ccccc1CC2=NNC(=O)c3ccccc23 10851 2 343234 predicted 4.69973500216801 3.02543508439949 inhibitor molregno 343234 CCN(CC)C1N=C(c2ccccc2)c3ccccc3NC1=O 2637 2 447297 predicted 4.63665130855959 2.64233610984015 inhibitor molregno 447297 COc1ccc(cc1)C2C(=C(N)NC3=C2C(=O)CC(C)(C)C3)C#N 3342 2 290505 predicted 3.16312815077426 6.21324932517644 enhancer molregno 290505 CN(C)CCCOc1nn(C(=O)c2ccccc2)c3ccccc13 1825 2 1699602 actual 7.55 2.00043451177402 inhibitor molregno 1699602 CCCn1c2ccc(cc2c3cc(ccc13)\C(=N\O)\C)\C(=N/O)\C 5174 8 130180 predicted 3 5.17424415790804 enhancer molregno 130180 Cc1nc2sc3CC4(CCc3c2c5ncn(CC6CC6)c15)OCCO4 1379 17 704462 predicted 4.72608333333333 3.85723543787965 inhibitor molregno 704462 Cl.COc1cc(cc(N)c1OC)c2ncoc2c3ccc(cc3)N(C)C 4548 3 114396 predicted 3.19042472678348 5.93841209628357 enhancer molregno 114396 CN1C(=O)c2cccnc2N(CC(=O)OC(C)(C)C)c3ccccc13 2061 2 1683359 actual 3 5.0871501757189 enhancer molregno 1683359 COc1ccccc1N2CCN(CC2)\N=C\c3ccc(cc3)C(=O)O 5919 8 777237 predicted 6.911 2.00043451177402 inhibitor molregno 777237 Oc1ccc(cc1)N2CCN(CC2)C3CC(=O)N(Cc4cccs4)C3=O 4855 20 819251 actual 3 8.99995656838041 enhancer molregno 819251 CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1 6517 6 1316656 actual 3 6.38021124171161 enhancer molregno 1316656 COc1ccc(cc1OC)C(=O)NCC(=O)N\N=C\C(=C\c2occc2)\C 4848 14 991389 predicted 4.413541875271 2.43862282919981 inhibitor molregno 991389 Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3onc(C)c3C 6430 5 920328 actual 3 5.26884531229258 enhancer molregno 920328 Cc1ccc(NC(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])cc1S(=O)(=O)N3CCCCC3 6169 11 1273296 predicted 5.50585388241154 3.07987815440926 inhibitor molregno 1273296 O=C(CCN1CCCC1)NN2c3ccccc3Sc4ccccc24 8018 3 1273288 predicted 4.43488768808084 2.4269363220073 inhibitor molregno 1273288 O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24 8019 3 2079302 predicted 4.33425 2.9543622318488 inhibitor molregno 2079302 Cc1ccc(Nc2nnc(s2)c3ccc(cc3)C(C)(C)C)cc1 2854 2 1272923 predicted 3.00013458085459 5.35412158384043 enhancer molregno 1272923 Cc1ccc(Cn2c(nc3ccccc23)C4CNCCS4)cc1 7995 6 968830 actual 5.636 2.00043451177402 inhibitor molregno 968830 C(N1CCC(=NNc2nc3ccccc3[nH]2)CC1)c4ccccc4 6130 12 936762 predicted 3.04770008311012 6.64435794589202 enhancer molregno 936762 CN(C)Cc1ccccc1c2cncnc2NCc3cccnc3 5263 8 1970010 predicted 4.348050401777 3.73545507321235 inhibitor molregno 1970010 NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)N4CCCCC4 10874 6 1846181 predicted 4.37129601516042 2.7664194859337 inhibitor molregno 1846181 COc1ccccc1CNc2cc(nc(n2)c3nccn3C)C4CC4.OC(=O)C(F)(F)F 10088 5 1981779 predicted 4.6401247863663 2.52617972152463 inhibitor molregno 1981779 COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N(CCC4CC4)C2=O 11120 2 630837 predicted 3.25789867609193 5.46615351455829 enhancer molregno 630837 [Cl-].CNC(=O)Nc1cccc2[n+](C)c(cn12)c3ccc(OC(=O)N(C)C)cc3 4402 2 160221 predicted 3.89184101796465 5.6665561438234 enhancer molregno 160221 CC1=NC(=C(C#N)C(=O)N1CC(=O)O)N2CCN(Cc3ccccc3)CC2 534 2 863438 actual 3 5.47712125471966 enhancer molregno 863438 CN(C)CCCNc1ccc(cc1[N+](=O)[O-])c2nnc(O)c3ccccc23 5811 7 194240 predicted 3.35194477099898 5.71699155291442 enhancer molregno 194240 CCN(CC)CCN1Nc2c3cc(O)ccc3nc4c(ccc1c24)[N+](=O)[O-] 1556 3 1833666 predicted 3.34088495924063 5.09989572322134 enhancer molregno 1833666 Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc(cs3)c4ccccc4 8483 2 1833667 predicted 3.05290739610867 5.42723807527071 enhancer molregno 1833667 Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3ncc(s3)c4ccccc4 8483 2 1682748 actual 5.293 2.00043451177402 inhibitor molregno 1682748 CN(C)c1ccc(NC(=O)C\C(=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])\C)cc1 6005 9 1213738 predicted 4.32920532420874 2.92125917279787 inhibitor molregno 1213738 CCOC(=O)c1noc2ncnc(N3CCN(CC3)c4ccccc4OC)c12 7900 5 2031920 predicted 3.1509704393486 5.18042939719159 enhancer molregno 2031920 OC(=O)CCCn1cc(nn1)c2cccc3C(=O)C=C(Nc23)N4CCOCC4 10906 2 196661 predicted 3 5.17120066246884 enhancer molregno 196661 Nc1nc(O)c2N(C\C=C\c3ccccc3)C(=O)N(C4OC(CO)[C@@H](O)[C@H]4O)c2n1 541 2 1290245 actual 3 5.21260809288144 enhancer molregno 1290245 CC(C)(C)NC(=O)CCN(\N=C\c1oc(cc1)[N+](=O)[O-])C2=NS(=O)(=O)c3ccccc23 4920 15 795409 predicted 3.19684797677964 6.08545157531361 enhancer molregno 795409 NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N1 21 11 75155 predicted 3.19684797677964 6.08545157531361 enhancer drug DIHYDROFOLIC ACID NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1 21 5 1752214 predicted 3.19684797677964 6.08545157531361 enhancer molregno 1752214 NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)CN2)C(=O)N1 21 2 1122355 predicted 4.3595 2.47149442515811 inhibitor molregno 1122355 Br.COc1cccc(c1)[C@@H]2CN3CCC[C@H]3c4ccccc24 1340 4 1122348 predicted 4.3595 2.62840814655469 inhibitor molregno 1122348 Br.COc1ccc2[C@@H](CN3CCC[C@H]3c2c1)c4ccccc4 1340 4 867338 actual 5.428 2.00043451177402 inhibitor molregno 867338 Cl.O=C(C(CN1CCCC1)c2ccccc2)c3ccccc3 5674 29 2091272 predicted 4.4575 3.63767447774406 inhibitor molregno 2091272 Cc1ccccc1c2cc(ccc2C)C(=O)N3CCCC3 11617 2 552251 predicted 8.032 2.00043451177402 inhibitor molregno 552251 Cl.CCCN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34 645 37 552251 predicted 8.032 2.00043451177402 inhibitor molregno 552251 Cl.CCCN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34 645 37 690984 predicted 4.54670264758948 3.09671951113834 inhibitor molregno 690984 Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c4ccccc4 4496 8 1492011 predicted 3 5.3521991526217 enhancer molregno 1492011 C[C@@H](Cc1ccccc1)SC(=O)[C@@H](C)NC(=O)c2ccccc2 8991 2 363629 predicted 3.02314178637964 5.08694573863851 enhancer molregno 363629 Cc1ccc(cc1C)C2SCCN2C(=O)OCc3ccccc3 2779 2 1115105 actual 3 5.06963592814139 enhancer molregno 1115105 Cl.COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45 902 3 1115105 actual 3 5.06963592814139 enhancer molregno 1115105 Cl.COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45 902 3 1011616 actual 3 4.98262590393058 enhancer molregno 1011616 Cl.COc1ccc2C(=NCCc2c1)Cc3ccc(OC)c(OC)c3 5092 11 1279468 predicted 4.30597956326345 3.17992405544495 inhibitor molregno 1279468 Cl.COc1cc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2cc1O 2652 3 1279469 predicted 4.30597956326345 3.39550388676159 inhibitor molregno 1279469 Cl.COc1cc2C[C@H]3N(CCc4cc(OC)c(O)cc34)Cc2cc1O 2652 2 446089 predicted 3.10771276960235 5.09995079670541 enhancer drug SARCOCAPNIDINE COc1ccc2C[C@@H]3N(C)CCc4ccc(OC)c(Oc2c1O)c34 2652 3 1957066 predicted 3.28491549835725 5.4337289094685 enhancer molregno 1957066 CCOC(CC(=O)O)c1ccc(NC(=O)c2ccccc2C)cc1 10794 2 30835 predicted 4.33597774854187 3.6226083736229 inhibitor molregno 30835 CC(CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1 1612 2 347874 predicted 3.19684797677964 5.03054590253919 enhancer molregno 347874 COC(=O)C1=C(C2c3ccccc3SC12C(=O)OC)N4CCCCC4 2683 2 347880 predicted 3.19684797677964 5.03054590253919 enhancer molregno 347880 COC(=O)C1=C([C@@H]2c3ccccc3S[C@]12C(=O)OC)N4CCCCC4 2683 2 347875 predicted 3.19684797677964 5.03054590253919 enhancer molregno 347875 COC(=O)C1=C([C@H]2c3ccccc3S[C@@]12C(=O)OC)N4CCCCC4 2683 2 1606185 predicted 4.46860622803514 2.50176375054002 inhibitor molregno 1606185 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OC3CCCC3)cc2C(=O)O 9418 2 1780475 predicted 4.44015574152242 3.26422253448348 inhibitor molregno 1780475 COC(=O)CCCNC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O 9924 3 471589 predicted 4.32892464347437 3.05126112352693 inhibitor molregno 471589 Cl.CNCCC[C@H](c1cccs1)c2cccc3ccccc23 3402 4 471588 predicted 4.32892464347437 3.12517943822402 inhibitor molregno 471588 Cl.CNCCC[C@@H](c1cccs1)c2cccc3ccccc23 3402 4 1632441 predicted 3.18418660355376 5.29202215877656 enhancer molregno 1632441 CN(CCBr)P(=O)(OC[C@H]1O[C@H](C[C@@H]1O)C2C=C(F)C(=O)NC2=O)On3nnc4ccccc34 866 2 1332971 predicted 3.04628357275928 5.08369208243659 enhancer molregno 1332971 CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3 8471 3 1838930 predicted 3.03367464347437 5.30199855572253 enhancer molregno 1838930 CC(C)CNc1nccc(NCc2sc(nc2C)c3ccc(Br)cc3)n1 10054 3 1527107 predicted 3.22381616237 5.20930144837259 enhancer molregno 1527107 CC1CCCCC1OC2=C(Br)C(=O)NC(=C2)Cc3ccccc3 9123 2 187119 predicted 3.05054976921507 5.07589368620525 enhancer molregno 187119 CCCN(CCO)c1cc(C)nc2c(nn(C)c12)c3ccc(Cl)cc3Cl 427 2 840506 actual 3 5.21260809288144 enhancer molregno 840506 CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc2ccccc2Cl)C3CCS(=O)(=O)C3 5679 8 811857 actual 3 8.99995656838041 enhancer molregno 811857 CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc2cccc(Cl)c2)C3CCS(=O)(=O)C3 5679 3 1108445 actual 5.479 2.00043451177402 inhibitor molregno 1108445 Cc1ccc(NC2CCCN(C2)C(=O)c3ccnc(Cl)c3)cc1C 5725 2 364724 predicted 4.42528867192685 3.10775464144964 inhibitor molregno 364724 Cc1cccc(Cl)c1NC(=O)CN2CCC(CC2)c3ccccn3 2793 2 75803 predicted 4.37688327773858 2.62584311757092 inhibitor molregno 75803 Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3Cl 124 4 76365 predicted 5.10194317695756 2.12127456338507 inhibitor molregno 76365 Cc1ccc(cc1)C(=O)NCN2CCN(CC2)c3ccccc3Cl 124 4 981996 actual 3 5.01737409606942 enhancer molregno 981996 Clc1ccc(cc1)C2(CCC2)c3oc(CCC(=O)N4CCCC4)nn3 5908 9 803533 actual 3 5.23113882538659 enhancer molregno 803533 Clc1ccccc1CN2C=CC=C(NC(=O)NC3CCCCC3)C2=O 5421 9 903006 actual 3 5 enhancer molregno 903006 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(C)c(Cl)c3 5132 2 1055460 predicted 4.44321903879489 3.37368777425366 inhibitor molregno 1055460 N[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4CS(=O)(=O)Cc34 7090 2 632936 predicted 3 5.01871413909919 enhancer molregno 632936 Clc1cccc(c1)c2ccccc2COCC3CCNCC3 4396 2 2025556 predicted 4.4683361666707 2.80904753063795 inhibitor molregno 2025556 CC(C)[C@H](CO)NCc1nc(ccc1F)C(=C)c2ccc(F)cc2 11032 2 2029662 predicted 4.4683361666707 2.00043451177402 inhibitor molregno 2029662 CC(C)[C@H](CO)NCc1nc(\C=C\c2cccc(F)c2)ccc1F 11032 2 1981484 predicted 4.4315 3.34212971259401 inhibitor molregno 1981484 Cn1ncc(NC(=O)c2nc(sc2N)c3ccccn3)c1N4CC[C@H](N)CC(F)(F)C4 10933 2 1981485 predicted 4.4315 3.34212971259401 inhibitor molregno 1981485 Cn1ncc(NC(=O)c2nc(sc2N)c3ccccn3)c1N4CC[C@@H](N)CC(F)(F)C4 10933 2 541765 predicted 3.14705336056982 5.26202446866383 enhancer molregno 541765 CC(Cc1ccc(C)cc1)NCC(O)c2cccc(c2)C(F)(F)F.OC(=O)\C=C\C(=O)O 3928 2 540750 predicted 3.14705336056982 5.26202446866383 enhancer molregno 540750 C[C@H](Cc1ccc(C)cc1)NC[C@H](O)c2cccc(c2)C(F)(F)F.OC(=O)\C=C\C(=O)O 3928 2 1114100 actual 3 5.01737409606942 enhancer molregno 1114100 Fc1cc(CNC(=O)C2CCC(=O)N(C2)C3CCCC3)cc(c1)C(F)(F)F 7229 4 856229 predicted 6.704 2.00043451177402 inhibitor molregno 856229 CC(=O)N1CCN(CC1)c2ccc(NCc3ccc(F)cc3)cc2 4819 19 2083747 predicted 4.61703624273781 3.64571777086439 inhibitor molregno 2083747 CCN(CC1=CC(=O)N2C(=C(C)SC2=N1)CCCO)c3ccc(F)cc3 11539 4 835524 actual 7.506 2.00043451177402 inhibitor molregno 835524 CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)NCCc2ccc(F)cc2 6548 1 326111 predicted 4.74628773972201 2.43063748359231 inhibitor molregno 326111 CC[C@H](C)Nc1nccc(n1)C2=C(C(=O)N(C)N2C)c3ccc(F)cc3 2522 2 676582 predicted 4.6475 3.53438651259128 inhibitor molregno 676582 O.Cl.C[C@H](N)C(=O)N[C@@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 1408 10 676587 predicted 4.6475 3.50362154126569 inhibitor molregno 676587 O.Cl.C[C@H](N)C(=O)N[C@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 1408 11 676581 predicted 4.6475 3.50362154126569 inhibitor molregno 676581 O.Cl.C[C@H](N)C(=O)NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 1408 10 676588 predicted 4.6475 3.57162831998542 inhibitor molregno 676588 O.Cl.C[C@@H](N)C(=O)NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 1408 10 252785 predicted 3 5.21723036909679 enhancer molregno 252785 Cc1ccc(OC(C2CCCNC2)c3ccc(F)cc3)cc1 818 4 1979885 predicted 3.20508552453606 4.98646887895917 enhancer molregno 1979885 Cc1cc(CCC(C)(C(=O)NO)S(=O)(=O)C)ccc1c2ccc(F)cc2 11125 2 1979882 predicted 3.11251837901751 4.98646887895917 enhancer molregno 1979882 Cc1cc(ccc1CCC(C)(C(=O)NO)S(=O)(=O)C)c2ccc(F)cc2 11125 2 236311 predicted 3.38359274556366 5.50019554007722 enhancer molregno 236311 Ic1cccc(COCC2(CCNCC2)c3ccccc3)c1 990 2 1366894 predicted 3.04232591688693 5.05309379767912 enhancer molregno 1366894 CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncc4c(N)n[nH]c4n3)c2)n[nH]1 8643 2 590024 predicted 3 5.42144236291248 enhancer molregno 590024 [I-].Cc1c2[nH]c3ccccc3c2c4CCC(C)(C)Cc4[n+]1C 4158 9 2053334 predicted 4.66836388280456 3.58915440954074 inhibitor molregno 2053334 COc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(C)cc3 6917 2 803043 actual 3 5.36797678529459 enhancer molregno 803043 Cc1ccccc1OCCCCn2c(CO)nc3ccccc23 6026 8 741136 predicted 4.57123587760152 2.30357438226642 inhibitor molregno 741136 CN(C)c1ccc(CNC(=O)C2COc3ccccc3C2)cc1 5935 4 848991 actual 4.373 2.00043451177402 inhibitor molregno 848991 COc1ccccc1CC(=O)Nc2ccccc2N3CCCC3 6845 8 942162 actual 4.873 2.00043451177402 inhibitor molregno 942162 COc1ccccc1C(=O)Nc2ccc(cc2)N3CCCCC3 5937 17 305886 predicted 4.53865384327759 4.16336658520466 inhibitor molregno 305886 CCc1c(C)nc(O)c(N(C)C)c1C(=O)c2cccc(C=C)c2 2384 2 926986 actual 5.188 2.00043451177402 inhibitor molregno 926986 O=C(CCC(=O)c1cccs1)Nc2ccc(cc2)N3CCCCC3 5888 15 1175524 predicted 4.33956736688524 2.85662603385384 inhibitor molregno 1175524 CC(C)(CCCOc1ccc(cc1)N=Nc2ccccc2)C(=O)O 2075 2 854441 predicted 6.168 2.00043451177402 inhibitor molregno 854441 COc1cc(SC)ccc1C(=O)N2CCN(CC2)c3ccc(O)cc3 4456 16 110587 predicted 3 5.63219812775641 enhancer molregno 110587 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C(/C)\C[n+]3ccccc3 1210 5 886168 actual 3 5.15806815492241 enhancer molregno 886168 COc1ccccc1C2CCN(CC2)c3ccc(c(OC)c3)[N+](=O)[O-] 6181 11 742187 actual 3 8.99995656838041 enhancer molregno 742187 COc1ccc(OC)c(NS(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2)c1 6354 8 2095421 predicted 4.49717098483671 2.39942763770313 inhibitor molregno 2095421 CCOC(=O)c1c2CCCCc2sc1\N=C\3/SC(CC(=O)O)C(=O)N3CC=C 11674 3 1011468 predicted 5.632 2.00043451177402 inhibitor molregno 1011468 COc1ccc(cc1)S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2 6786 14 1093573 actual 7.008 2.00043451177402 inhibitor drug MEPAZINE ACETATE CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O 7329 7 1093573 actual 7.008 2.00043451177402 inhibitor drug MEPAZINE ACETATE CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O 7329 7 509402 predicted 3.06072289966665 5.87045999255843 enhancer molregno 509402 [Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCCCC4 3478 7 45036 predicted 3 5.32139672158973 enhancer molregno 45036 CCN1\C(=C\C2=[N+](CC)CCS2)\S\C(=C/3\Sc4ccccc4N3C)\C1=O.CC(=O)[O-] 1166 5 45036 predicted 3 5.32139672158973 enhancer molregno 45036 CCN1\C(=C\C2=[N+](CC)CCS2)\S\C(=C/3\Sc4ccccc4N3C)\C1=O.CC(=O)[O-] 1166 5 1012194 actual 5.923 2.00043451177402 inhibitor molregno 1012194 Cl.C(Nc1ccc2c(c1)ncn2C3CCCCC3)c4ccccn4 5546 19 1999075 predicted 3 5.15347941350558 enhancer molregno 1999075 CC1CN(CCN1)c2ccc3c(C)nn(c4ccccc4)c3c2 11043 2 546504 predicted 4.62616518860805 3.91336010625224 inhibitor molregno 546504 Cl.NCCNCCCNC(=O)c1ccc2nc3ccccc3cc2c1 1930 4 546436 predicted 4.61845125981483 3.65339866729797 inhibitor molregno 546436 Cl.NCCNCCCNC(=O)c1cccc2cc3ccccc3nc12 1930 4 1016347 predicted 4.38762259808534 3.64763998865479 inhibitor molregno 1016347 CC(C)CC(=O)NCc1nc2cccnc2n1Cc3ccccc3 6174 3 1243321 actual 3 5.21260809288144 enhancer molregno 1243321 CN1C[C@@H]2C[C@H](N3CCC[C@@]23C1=O)c4cccn4c5ccccn5 8322 4 1996706 predicted 4.29372718523608 3.58236376723139 inhibitor molregno 1996706 COc1ccncc1c2ccnc3[nH]c(cc23)C4CCN(C)CC4 7840 2 1173500 predicted 3.05290739610867 5.42434527037637 enhancer molregno 1173500 CN1N=C(C=CC1=O)c2ccc(cc2)C(=O)N3CCN4CCC[C@H]4C3 7605 2 1223794 actual 3 6.50965047954658 enhancer molregno 1223794 COc1ccc(cc1)C2C(=C(N)N(N(C)C)C3=C2C(=O)CCC3)C#N 5693 3 1100972 actual 3 8.99995656838041 enhancer molregno 1100972 COc1cccc(c1)C2C(=C(N)N(N(C)C)C3=C2C(=O)CCC3)C#N 5693 3 739022 predicted 4.446158081185 2.9909277965177 inhibitor molregno 739022 COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)c4ncccn4 5251 4 1307553 predicted 3.34980345926544 5.41363673704592 enhancer molregno 1307553 Cl.COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-] 2037 59 1149195 predicted 4.39902042113057 3.62319810231058 inhibitor molregno 1149195 CCOC(=O)c1ccc(nc1)N2CCN(CC2)C(=O)Nc3ccccc3 7511 2 1009128 actual 3 5.01737409606942 enhancer molregno 1009128 CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)C)ccc3N4CCCC24)C1=O 5241 12 1012854 actual 6.418 2.00043451177402 inhibitor molregno 1012854 CCN(CC)c1ccc(NS(=O)(=O)c2oc(cc2)c3ccc(O)nn3)c(C)c1 6785 3 2015755 predicted 4.41125 3.75434567944117 inhibitor molregno 2015755 CC(C)(O)C1CN(CCO1)c2cccc3cc(ccc23)S(=O)(=O)Nc4ncns4 11173 2 229777 predicted 3.42728810022534 5.12782015307655 enhancer molregno 229777 CN1CCN(CC1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])C4CC4 98 8 927777 actual 5.454 2.00043451177402 inhibitor molregno 927777 CC(NC(=O)c1ccc(N2CCCC2)c(c1)[N+](=O)[O-])c3ccc(cc3)S(=O)(=O)N 6618 4 942752 actual 3 5.17609125905568 enhancer molregno 942752 CC(C)NC(=O)c1sc2nc3CCN(C)Cc3c(c4cccs4)c2c1N 6293 5 1998076 predicted 3.19732159831645 4.98819565480478 enhancer molregno 1998076 CC(=O)N1CCCCC(C1)Nc2ncccc2c3cnc4[nH]ccc4n3 11267 3 1982314 predicted 3 5.47641570403873 enhancer molregno 1982314 Cc1cccn2cc(CCNC(=O)c3c(cnn3C)C(=O)N4CCC4)nc12 751 2 731741 predicted 3 5.53862020807634 enhancer molregno 731741 CCOc1ccc2nc(NC3=NCN(Cc4occc4)CN3)nc(C)c2c1 6964 3 1748578 predicted 4.64504509797667 3.33929655749254 inhibitor molregno 1748578 CCNC(=O)Nc1nc2cc(c(NC3CCOCC3)nc2s1)c4cccnc4 9722 3 1548864 predicted 3.21490722323356 5.16422709545314 enhancer molregno 1548864 Nc1nc(NC2Cc3ccccc3C2)nc4c1ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O 67 4 837680 predicted 3 5.1915050702292 enhancer molregno 837680 O=C(CN(Cc1occc1)C(=O)Cn2nnc(n2)c3cccs3)NCC4CCCO4 6998 2 1534133 predicted 3.02720122840508 5.00798643327579 enhancer molregno 1534133 CC(CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4 271 2 177473 predicted 4.38796529365335 2.57816859108106 inhibitor molregno 177473 OC(=O)CCCCCSc1ccc(Cc2ccccc2)cc1 521 2 56109 predicted 3.00460013392567 5.714524011886 enhancer molregno 56109 CC(C)COC(=O)SCCOc1ccc(Oc2ccccc2)cc1 2016 2 462901 predicted 4.55426577180288 2.88609675916657 inhibitor drug THANNILIGNAN COc1ccc(CC(O)(CO)C(=C)Cc2ccc(O)cc2)c(O)c1 3458 3 1174673 predicted 4.60709135676008 2.64898452714868 inhibitor molregno 1174673 O[C@@H](CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2 4360 2 389215 predicted 3.18753063169585 5.16258667942938 enhancer molregno 389215 CN1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1 2946 2 730572 actual 3 5.10473535052001 enhancer molregno 730572 CCc1cccc(C)c1NC(=O)CN(C)Cc2ccc(Br)cc2 5668 9 176488 predicted 4.35058267535227 2.62389583735098 inhibitor molregno 176488 CCC(N1CC[C@H]1[C@H](N)c2cccc(Cl)c2)c3ccccc3 6 5 176533 predicted 4.35058267535227 2.62389583735098 inhibitor molregno 176533 CCC(N1CC[C@H]1[C@@H](N)c2cccc(Cl)c2)c3ccccc3 6 5 1071217 predicted 3 5.06215351164839 enhancer molregno 1071217 Clc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1 7155 2 805765 actual 3 5.2498774732166 enhancer molregno 805765 COc1cc(Cl)ccc1OCc2onc(c2)C(=O)N(C)CC3CCCCO3 5939 10 748340 actual 6.613 2.00043451177402 inhibitor molregno 748340 Clc1ccc(N2CCCC2)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c1 6940 5 1273375 predicted 3.16673228081425 5.30065979013874 enhancer molregno 1273375 COc1cccc(\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c1 8021 3 1273374 predicted 3.16673228081425 5.30065979013874 enhancer molregno 1273374 COc1ccc(\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc1 8021 3 1273376 predicted 3.16673228081425 5.30065979013874 enhancer molregno 1273376 COc1ccccc1\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O 8021 3 368377 predicted 4.49316808333535 3.74875208806114 inhibitor molregno 368377 C[C@H](N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)NCCN 2808 2 869185 predicted 3.01292648762201 5.45352671526694 enhancer molregno 869185 CCCc1nc(SC)ncc1C(=O)N2CCN(CC2)c3ccc(Cl)cc3 6872 5 1535362 predicted 3.04915212790925 5.24128457439785 enhancer molregno 1535362 CN(C)c1ncnc2c1ncn2[C@H]3CN(Cc4ccc(Cl)cc4)C[C@@H](CO)O3 9163 2 404721 predicted 4.4360065827344 2.87871671050102 inhibitor molregno 404721 CC(C1=C(C)C(=O)NC(=N1)N2CCCC(C)C2)c3c(F)cccc3F 3043 2 404722 predicted 4.49009749182531 2.87871671050102 inhibitor molregno 404722 CC(C1=C(C)C(=O)NC(=N1)N2CCC(C)CC2)c3c(F)cccc3F 3043 3 2025526 predicted 4.45870980361756 2.83213431190781 inhibitor molregno 2025526 CC(C)[C@H](CO)NCc1nc(ccc1F)N2Cc3ccc(F)cc3C2 11228 2 2025527 predicted 4.45870980361756 2.74305742296936 inhibitor molregno 2025527 CC(C)[C@H](CO)NCc1nc(ccc1F)N2Cc3cccc(F)c3C2 11228 2 404544 predicted 4.45794081060808 3.18174626960481 inhibitor molregno 404544 CN(C1CCCCC1)C2=NC(=C(C)C(=O)N2)Cc3c(F)cccc3F 3044 2 1138520 predicted 4.13563682227218 5.37329614289073 enhancer molregno 1138520 CCN1C=C(C(=O)O)C(=O)c2cc(F)c(NCCCN3CCOCC3)c(F)c12 7431 3 2029733 predicted 4.30316860122545 3.0045468891564 inhibitor molregno 2029733 CC(C)[C@@H](CO)NCc1nc(CCc2ccc(F)c(F)c2)ccc1F 11032 2 66266 predicted 4.50865007256188 2.40580399449798 inhibitor molregno 66266 FC(F)(F)c1cccc(c1)N2CCN(CCN3C(=O)C4CCCN4C3=O)CC2 715 6 1632443 predicted 3.18418660355376 5.01332508790856 enhancer molregno 1632443 O[C@H]1C[C@@H](O[C@@H]1COP(=O)(Oc2oc(cc2)[N+](=O)[O-])N3CCCCC3)C4C=C(F)C(=O)NC4=O 866 2 915568 predicted 4.86851767082034 2.68311455575737 inhibitor molregno 915568 CC1=NCC[N@@+]1(CCc2ccccc2)Cc3ccccc3 7065 2 1244754 actual 3 5.06963592814139 enhancer molregno 1244754 [Br-].CCOc1ccc(cc1)[N+]2=C3CCCCN3C(O)(C2)c4cccs4 7796 2 276461 predicted 3.62337003083103 5.57520304203788 enhancer molregno 276461 CN1CCN(CC1)C2c3cccnc3COc4ccc(C)cc24 539 6 839053 predicted 6.244 2.00043451177402 inhibitor molregno 839053 CC(=O)N1CCN(CC1)c2ccc(NCc3ccccc3)cc2 4819 16 1018903 predicted 4.73364583333333 2.7328666878805 inhibitor molregno 1018903 Cc1ccc(cc1)C(=O)NCN2CCN(CC2)c3ccccc3 124 3 970717 predicted 4.87457449218389 2.82431692046172 inhibitor molregno 970717 CCc1ccc(NC(=O)N2CCN(CC2)c3ccccc3)cc1 555 6 1008109 actual 5.652 2.00043451177402 inhibitor molregno 1008109 CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 5986 13 930501 actual 4.562 2.00043451177402 inhibitor molregno 930501 NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2 5634 10 930501 actual 4.562 2.00043451177402 inhibitor molregno 930501 NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2 5634 10 930501 actual 4.562 2.00043451177402 inhibitor molregno 930501 NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2 5634 10 544730 predicted 4.5953094734352 2.91858638303209 inhibitor molregno 544730 Cl.CNCCOc1ccc2cc3ccc(OCCNC)cc3nc2c1 1178 2 999943 actual 5.588 2.00043451177402 inhibitor molregno 999943 COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC 5234 19 172336 predicted 3.20340034451095 5.08579643050443 enhancer molregno 172336 COc1ccc2OCc3ncccc3C(N4CCN(C)CC4)c2c1 539 6 73797 predicted 3.49636214246757 5.12457914935583 enhancer molregno 73797 COc1cccc(OC)c1CN2CC3CCCN3c4ncccc24 1066 2 516723 predicted 3.01122580580861 5.32108552425269 enhancer molregno 516723 COC(=O)[C@@H]1C[C@@H]2[C@@H]3N1C4(CCCCC4)C(=N)N3c5ccccc25 754 3 367434 predicted 4.33021235308943 3.04552274215828 inhibitor molregno 367434 O=C(OCc1ccccc1)N2CCC(CNc3cccnc3)CC2 2816 6 1218953 actual 3 8.99995656838041 enhancer molregno 1218953 CC(C)c1ccc(NC(=O)CSc2nc(O)nc3CCCCc23)cc1 7741 3 811448 predicted 4.42326365983353 2.6313302005385 inhibitor molregno 811448 Cc1ccc(cc1)C(=O)C2CCN(CC(=O)Nc3nc(C)cs3)CC2 5625 6 2019041 predicted 3.49233500216801 6.08822605726298 enhancer molregno 2019041 Cc1nn(Cc2ccc(NC(=O)C3CCC3)cc2)c(C)c1CC(=O)O 11039 2 893610 actual 7.229 2.00043451177402 inhibitor molregno 893610 COc1cc(cc(OC)c1OC)c2csc(CCn3nc(C)cc3C)n2 6344 7 975112 actual 5.684 2.00043451177402 inhibitor molregno 975112 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3 4978 12 1427850 predicted 4.9795 3.17353301592025 inhibitor molregno 1427850 CC(C)(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NCCO 8793 3 973110 actual 5.533 2.00043451177402 inhibitor molregno 973110 CN(c1ccccc1C(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)C 6858 2 838884 actual 7.081 2.00043451177402 inhibitor molregno 838884 CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)NC(C)c2ccccc2 6548 4 833942 actual 6.388 2.00043451177402 inhibitor molregno 833942 CCN(CC)c1ccc(NS(=O)(=O)c2ccc3N(C)C(=O)Oc3c2)c(C)c1 5255 19 926751 actual 3 5.57540779655652 enhancer molregno 926751 CC(=O)Nc1ccc(NC(=O)Cc2ccc(s2)S(=O)(=O)N3CCCCC3)cc1 5049 19 960849 actual 3 8.99995656838041 enhancer molregno 960849 CCOc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1 6251 4 46578 predicted 4.28508180809758 4.7794783385605 both molregno 46578 N=C(Nc1ccc(NC(=O)CCCCC2CCSS2)cc1)c3cccs3 2154 4 2072789 predicted 3.16463365815493 5.28989605899231 enhancer molregno 2072789 CCc1ccc2cc(cnc2c1)c3nn(c(N)c3C(=O)N)C(C)(C)C 11433 2 1681779 actual 6.041 2.00043451177402 inhibitor molregno 1681779 CCN(CC)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccn2)cc1 5352 12 203103 predicted 5.0195 3.25426345701464 inhibitor molregno 203103 OCc1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1 1575 8 1019929 predicted 4.435 3.62755739609529 inhibitor molregno 1019929 OC(=O)CCC1=NN2C(=NC1=O)N(CCN3CCCCC3)c4ccccc24 5351 6 1019929 predicted 4.435 3.62755739609529 inhibitor molregno 1019929 OC(=O)CCC1=NN2C(=NC1=O)N(CCN3CCCCC3)c4ccccc24 5351 6 1833650 predicted 3.16312815077426 5.53009869503963 enhancer molregno 1833650 CCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4ccccc4s3 8483 2 2087771 predicted 3.13975304063533 5.07385844219587 enhancer molregno 2087771 CCCN1C(=O)C=Cc2c(n[nH]c12)C3CCN(CC3)c4nc(C(=O)O)c(C)s4 11597 2 1335796 predicted 3.13050252061941 5.50499690679295 enhancer molregno 1335796 CNc1nc(C)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccccc4s3 8483 2 1539524 predicted 3 7.62255480639866 enhancer molregno 1539524 Cc1cccc(NC(=O)CNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)c1C 271 2 245278 predicted 3.19684797677964 5.50019554007722 enhancer molregno 245278 C[C@H](N1CCN([C@@H](CC(=O)O)C1=O)C(=O)CNC(=O)c2ccc(cc2)C(=N)N)C(=O)O 1405 3 244909 predicted 3.19684797677964 6.12493632449142 enhancer molregno 244909 NC(=N)c1ccc(cc1)C(=O)NCC(=O)N2CCN(CCC(=O)O)C(=O)[C@@H]2CC(=O)O 1405 3 244757 predicted 3.19684797677964 6.12493632449142 enhancer molregno 244757 NC(=N)c1ccc(cc1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O 1405 3 244406 predicted 3.19684797677964 6.12493632449142 enhancer molregno 244406 NC(=N)c1ccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1 1405 3 1818279 predicted 4.50675 3.25719898519577 inhibitor molregno 1818279 CCN1C(=Nc2cc(CNc3cccnc3)sc2C1=O)NC4CCCC4 9985 3 44762 predicted 3.32232045135819 4.99499693714781 enhancer molregno 44762 Cc1cccc(SCc2ccc(cc2)N3C(=NC(=NC3(C)C)N)N)c1 711 2 509146 predicted 3 5.08893352831456 enhancer molregno 509146 CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34 3483 3 803332 actual 3 5.01737409606942 enhancer molregno 803332 [O-][N+](=O)c1ccc(cc1)C(=O)NNc2cc(nc(n2)N3CCCC3)N4CCCC4 4909 24 792222 actual 3 5.15806815492241 enhancer molregno 792222 Cc1cccc(OCCCC(=O)NCCc2ccccc2)c1 7021 4 2088648 predicted 4.5262 2.18982084274094 inhibitor molregno 2088648 CC1(C)[C@@H]2C[C@H]1[C@@]3(C)OC(=O)[C@@H](Cc4ccccc4)N=C3C2 11582 3 171446 predicted 3 5.08348379001829 enhancer molregno 171446 CC(C)(C)c1ccc(cc1)C2=CC(=O)C=C(S2)N3CCOCC3 79 2 649256 predicted 3.07100511300482 5.10471516106859 enhancer molregno 649256 CO[C@H]1Cc2sccc2C3(CCN(Cc4ccccc4)CC3)O1 4428 2 799765 predicted 4.3567329415718 2.95202282203138 inhibitor molregno 799765 CN(C)c1ccc(cc1)C2CC(=O)OC3=C2C(=O)CC(C)(C)C3 7075 6 1739507 predicted 4.37264964242178 2.4364763432191 inhibitor molregno 1739507 CCCCn1c2CCCCc2cc1c3ccc(O)c(c3)C(=O)O 9677 2 1618778 predicted 4.45633738614481 2.7278346409375 inhibitor molregno 1618778 CCCC\C=C\c1cc2ccccc2n1C(=O)CCCC(=O)O 9485 2 52768 predicted 4.54284356407399 2.92859573326336 inhibitor molregno 52768 COc1ccc(cc1)[C@H]2CC[C@@H](OCCCc3cccnc3)O2 2214 2 52767 predicted 4.54284356407399 2.92859573326336 inhibitor molregno 52767 COc1ccc(cc1)[C@@H]2CC[C@@H](OCCCc3cccnc3)O2 2214 2 1979893 predicted 3.2252478922712 5.37766697079225 enhancer molregno 1979893 COc1cccc(c1)c2ccc(CC[C@](C)(C(=O)NO)S(=O)(=O)C)cc2 11125 2 1979894 predicted 3.16926143763865 5.37766697079225 enhancer molregno 1979894 COc1cc(CCC(C)(C(=O)NO)S(=O)(=O)C)ccc1c2ccccc2 11125 2 1143686 predicted 3.22958611791101 5.31740107690451 enhancer molregno 1143686 COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1 7461 32 936494 actual 3 5.26884531229258 enhancer molregno 936494 COc1cccc(COC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)c1OC 6994 3 987635 actual 4.928 2.00043451177402 inhibitor molregno 987635 COc1ccccc1N2CCN(CC2)C(=O)CCNS(=O)(=O)c3cc(Br)cnc3N 5753 5 907614 actual 3 5.28806501849961 enhancer molregno 907614 CN(CCCCOc1ccc(C)cc1Br)Cc2ccccc2.OC(=O)C(=O)O 5475 15 933179 actual 4.802 2.00043451177402 inhibitor molregno 933179 Clc1ccc(cc1)N2CCN(CC2)C(=O)C3CCC(=O)N(C3)C4CC4 7063 3 67168 predicted 4.7535 2.32308674063774 inhibitor molregno 67168 COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc12.CS(=O)(=O)O 1965 3 785458 predicted 4.68842748897785 2.93607822613101 inhibitor molregno 785458 Clc1ccc(cc1)N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4 4645 8 197040 predicted 3.03695596580199 6.17298549145685 enhancer molregno 197040 O[C@H](CCCCCn1ccc2ccc(Cl)cc12)C[C@](O)(CC(=O)O)C(=O)O 756 2 2025559 predicted 4.4683361666707 2.80904753063795 inhibitor molregno 2025559 CC(C)[C@H](CO)NCc1nc(ccc1F)C(C)c2ccc(F)cc2 11032 2 2027666 predicted 4.4315 4.16063822819799 inhibitor molregno 2027666 CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]3C[C@H](N)C(N(CC(=O)N)C3)c4cc(F)ccc4F 11077 2 991581 predicted 3.03062141794908 5.07560902259213 enhancer molregno 991581 CC(C)(O)C(=O)NC1CC(C)(C)Cc2c1cnn2c3ccc(F)cc3 6985 3 548457 predicted 3.0640399326944 5.01072945839711 enhancer molregno 548457 Cl.Cc1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1 894 8 594895 predicted 3 5.09390736457726 enhancer molregno 594895 OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(=O)O 4175 2 596104 predicted 4.443 2.78984292256112 inhibitor molregno 596104 OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC2CO2)C(=O)O 4175 2 544617 predicted 4.38993361666707 3.41849938985407 inhibitor molregno 544617 Cl.Cl.NC(c1ccccc1)c2cccc(CCN3CCOCC3)c2 1486 2 2074584 predicted 4.53533475000202 2.74367343236 inhibitor molregno 2074584 Cc1cccc(C)c1NNC(=O)c2ccc(cc2)C(C)(C)C 11465 8 1215633 predicted 4.46951211993 3.05284697856896 inhibitor molregno 1215633 CC(CCc1ccccn1)C(=O)C(C)CCc2ccccn2 7270 2 799743 predicted 4.35000522928263 3.14884674550213 inhibitor molregno 799743 O=C(N1CCCCC1)c2oc3ccccc3c2N4CCCCC4 5736 5 909639 predicted 4.29402296574601 3.35424998920646 inhibitor molregno 909639 CC(NC(=O)c1ccccc1C)C(N2CCOCC2)c3cccs3 5854 4 1539360 predicted 3 5.10319920257733 enhancer molregno 1539360 CCCNC(=O)C1(C)CCCN(C1)C(=O)c2ccc3sccc3c2 9174 2 967909 actual 3 4.98262590393058 enhancer molregno 967909 CC1(C)CC2=C(CO1)C(=S)N=C(N2CCOCCO)c3ccccc3 6491 6 1701268 predicted 4.43320920416056 2.69622307660803 inhibitor molregno 1701268 Cc1cc(C)c(N2C3CS(=O)(=O)CC3S/C/2=N\C(=O)CCCC(=O)O)c(C)c1 6535 2 87575 predicted 3.10047047763518 6.12365686565417 enhancer molregno 87575 COc1c(C)cnc(CCC2(C)Sc3ccccc3N2C)c1C 395 3 1701987 actual 5.721 2.00043451177402 inhibitor molregno 1701987 CN(c1ccccc1)c2ccc(\C=N\N3CCN(C)CC3)cc2 4783 8 1034271 predicted 4.44468736330891 2.57269739409917 inhibitor molregno 1034271 Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)c4ccccn4)C2 5266 4 157491 predicted 3.07310745597552 5.13087043793655 enhancer molregno 157491 NCCCCCCCNC1=C(C(=O)NC1=O)c2cc3ccccc3[nH]2 487 12 1697592 actual 3 5.0871501757189 enhancer molregno 1697592 O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N\N=C/c4ccccn4 6603 3 1089560 actual 5.311 2.00043451177402 inhibitor molregno 1089560 Cc1ccsc1C(=O)NNC(=O)CCN2CCN(CC2)c3ccccc3 7314 4 991130 predicted 3.08841600613075 6.58911399419219 enhancer molregno 991130 CCOc1ccc(cc1OCC)C(c2c(C)n[nH]c2O)c3c(C)n[nH]c3O 4818 9 943526 actual 3 8.99995656838041 enhancer molregno 943526 COc1cc(ccc1OC(C)C)C(c2c(C)n[nH]c2O)c3c(C)n[nH]c3O 4818 13 1736317 predicted 3.02300066962833 5.82974236165397 enhancer molregno 1736317 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCn2c(C)ncc2[N+](=O)[O-] 9638 2 815824 predicted 3.01422744386332 5.82557590031178 enhancer molregno 815824 [O-][N+](=O)c1cc2OCOc2cc1C(N3CCN(CC3)C=O)C(=O)NC4CCCC4 5591 3 1087825 actual 3 5.12240640009291 enhancer molregno 1087825 CN(C)C(CNc1nc(C)nc2sc(C)c(C)c12)c3ccccc3 7287 7 363424 predicted 3.16096555339122 5.41064146503363 enhancer molregno 363424 COc1ccc(CCn2nnn[n+]2c3cccc(c3)C(C)(C)C)cc1 2777 2 363413 predicted 3.16096555339122 5.41064146503363 enhancer molregno 363413 COc1ccc(CCn2nnn[n+]2c3ccc(cc3)C(C)(C)C)cc1 2777 2 516590 predicted 3.11744282181429 5.23922411546393 enhancer drug GW874091X Cc1nc(c2ccccc2)n3nc(NCCCN4CCOCC4)ncc13 3549 18 780017 predicted 3 5.20103691909464 enhancer molregno 780017 Cc1ccc(cc1)n2ncc3c(NCCCN4CCOCC4)ncnc23 5168 4 604997 predicted 3.05752456540617 4.98653936770937 enhancer molregno 604997 CC(Cc1ccccc1)Nc2nc(N)nc3c2ncn3C4O[C@H](CO)[C@@H](O)[C@H]4O 67 4 1385655 predicted 3.198591452007 5.3014578757253 enhancer molregno 1385655 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)C#CC4(O)CCCC4 97 4 245080 predicted 3.19684797677964 6.08545157531361 enhancer molregno 245080 NC(=N)NCc1ccc(cc1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O 1405 3 81743 predicted 5.00119507852038 3.01307884208846 inhibitor molregno 81743 [Cl-].CCOC1(OCC)C2c3ccccc3C([n+]4ccsc24)C1(C)C 2060 9 842 predicted 3.03085571517285 5.08326682067377 enhancer molregno 842 [Cl-].CC[N+](CC)(CC)Cc1c2C=CC(=O)Oc2c(OC)c3occc13 1192 2 2083104 predicted 5.0145 2.73318364092046 inhibitor molregno 2083104 C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O 1042 2 431923 predicted 4.48899277748091 2.64540057826376 inhibitor molregno 431923 CC(=CCC[C@@](C)(C=C)\C=C\c1ccc(O)c(C=O)c1)C 3262 6 177106 predicted 4.866 2.57816859108106 inhibitor molregno 177106 OC(=O)CCCCCCc1ccc(CCc2ccccc2)s1 321 2 178381 predicted 4.866 2.57816859108106 inhibitor molregno 178381 OC(=O)CCCCCCc1ccsc1CCc2ccccc2 274 2 177235 predicted 4.866 2.57816859108106 inhibitor molregno 177235 OC(=O)CCCCCc1cc(CCCc2ccccc2)cs1 274 3 969535 actual 3 5.75332766665861 enhancer molregno 969535 C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C=O)C1CCC2=O 1042 3 476217 predicted 4.50432367743431 3.40151244123564 inhibitor drug (+)-HANNOKINOL O[C@H](CCc1ccc(O)cc1)C[C@H](O)CCc2ccc(O)cc2 3328 4 420148 predicted 3.09256714551855 4.99901067409985 enhancer drug SPICATOLIDE A CC(=O)OCC1=C2[C@H](C[C@@]3(C)O[C@]2(C[C@](C)(O)CCC3=O)OC1=O)OC(=O)C 3150 4 2025980 predicted 3 5.02269255650088 enhancer molregno 2025980 Cc1cccnc1c2cc(ncc2Cl)N3CCC(CC3)NCCS(=O)(=O)C 11189 2 2031219 predicted 5.73725 3.94899460572992 inhibitor molregno 2031219 CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]3C[C@H](N)C(N(CCO)C3)c4cc(F)ccc4F 11077 2 1981616 predicted 4.4315 3.0209946378142 inhibitor molregno 1981616 Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CCC(N)CC(F)(F)C4)c(N)s2 10933 2 1981619 predicted 4.4315 3.0209946378142 inhibitor molregno 1981619 Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)CC(F)(F)C4)c(N)s2 10933 2 1981618 predicted 4.4315 3.0209946378142 inhibitor molregno 1981618 Cc1nn(C)cc1c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)CC(F)(F)C4)c(N)s2 10933 2 901745 actual 5.865 2.00043451177402 inhibitor molregno 901745 Cl.CCN(CC)c1ccc(CNCCc2ccccc2F)cc1 5060 12 956323 predicted 4.4325 3.49484138674249 inhibitor molregno 956323 Cl.CCN(CC)c1ccc(CNCCc2ccc(F)cc2)cc1 5060 11 1414310 predicted 4.3925 3.10414327992035 inhibitor molregno 1414310 COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc3cccc(F)c3)O1 8676 2 1413913 predicted 4.3925 3.10414327992035 inhibitor molregno 1413913 COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc3cccc(F)c3)O1 8676 2 1426746 predicted 3.21625519912531 5.13653126584891 enhancer molregno 1426746 CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc3ccccc3F 8778 3 1114392 actual 4.477 2.00043451177402 inhibitor molregno 1114392 Cc1cc(C)n(CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3)n1 5727 1 940954 predicted 3.05969100130081 5.39314138534645 enhancer molregno 940954 CCc1nccn1CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3 5727 5 202090 predicted 4.43876508666741 3.40906978706889 inhibitor molregno 202090 CN(CCCc1ccccc1)CCCc2ccccc2 1371 13 587771 predicted 4.55225 2.69717386061016 inhibitor molregno 587771 [I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1 4113 3 587771 predicted 4.55225 2.69717386061016 inhibitor molregno 587771 [I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1 4113 3 587771 predicted 4.55225 2.69717386061016 inhibitor molregno 587771 [I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1 4113 3 806075 actual 6.344 2.00043451177402 inhibitor molregno 806075 [I-].CCN(CC)c1ccc(\C=C\c2cccc[n+]2C)c(OC)c1 4729 32 1432251 predicted 3.13083057476704 4.99570255022216 enhancer molregno 1432251 OP(=O)(O)C(=O)NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 8813 7 1625636 predicted 3 5.38666279959785 enhancer molregno 1625636 [I-].[I-].C[n+]1cccc(Cn2cc(C[N+](C)(C)C)c3ccccc23)c1 9520 2 921033 predicted 6.649 2.00043451177402 inhibitor molregno 921033 OC(=O)C(=O)O.O=C(CNCc1occc1)Nc2ccc(cc2)N3CCCCCC3 5379 14 1283672 predicted 3.01533377975222 6.19433811364668 enhancer molregno 1283672 CN1N=CC(=CC1=O)c2ccc(OCCCN3CCCCC3)cc2 8073 3 1199138 predicted 3 5.09791236376665 enhancer molregno 1199138 CCC(CC)N\C(=N/O)\c1ccc(Oc2ccc(C)cc2C)nc1 7681 2 923425 actual 6.646 2.00043451177402 inhibitor molregno 923425 COc1ccc(NC2CCCN(C2)C(=O)c3csc(n3)C(C)C)cc1 5706 3 1179976 predicted 5.49414586527196 2.00043451177402 inhibitor molregno 1179976 C[S+]([O-])c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1 7671 2 1201491 predicted 4.43273594448045 3.46586439272555 inhibitor molregno 1201491 COc1cc(C)ccc1Oc2nc(C)ccc2\C(=N\O)\NCC(C)C 7699 2 1086023 predicted 4.37925 2.93882015202231 inhibitor molregno 1086023 COC(=O)NCC(N1CCN(CC1)c2ccc(OC)cc2)c3occc3 4948 2 92213 predicted 3.28674235439116 5.34848251767204 enhancer molregno 92213 CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(=O)O 1201 2 846368 actual 3 5.60205999132796 enhancer molregno 846368 COc1ccc(cc1OC)C(=O)NCC(=O)NCC(N(C)C)c2occc2 5366 7 883967 actual 5.547 2.00043451177402 inhibitor molregno 883967 COC(=O)C1CSC(N1C(=O)CN2CCN(CC2)c3ccccc3)C(=O)OC 7300 4 1952415 predicted 4.29600613849052 2.79393173030183 inhibitor molregno 1952415 CCOc1cc(NS(=O)(=O)C)c(OCC)cc1CNC(=O)Nc2ccccc2 10774 2 795335 actual 3 6.06069784035361 enhancer molregno 795335 Cc1cccc(SC2CCN(Cc3onc(CC4CC4)n3)CC2)c1 7037 3 864139 actual 6.564 2.00043451177402 inhibitor molregno 864139 CC(NC(=O)C)C(N1CCN(CC1)c2ccccc2)c3cccs3 5854 5 1023014 actual 5.065 2.00043451177402 inhibitor molregno 1023014 CCC(C)Nc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3cccc(C)c3 362 7 955541 actual 5.457 2.00043451177402 inhibitor molregno 955541 COc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)nc(OC)n1 6586 6 75743 predicted 3 5.07750039905199 enhancer molregno 75743 CO[C@@]12C(COC(=O)N)C3=C(N1CC4NC24)C(=O)C(=C(NCCC(N)C(=O)O)C3=O)C 587 2 1998106 predicted 4.41014022135774 2.87605235564139 inhibitor molregno 1998106 CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ncc4n3 11233 3 1838127 predicted 4.31579223898068 3.56309996664509 inhibitor molregno 1838127 CCn1nnc(n1)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc34 967 5 1097908 actual 3 5.57540779655652 enhancer molregno 1097908 OC(=O)C(=O)O.C(COc1cccc2ccccc12)CN3CCCCCC3 5448 7 1489125 predicted 4.50540934205271 3.12463850794914 inhibitor drug N-(2-(4-BENZYLPHENOXY)ETHYL)-O-ISOBUTYLHYDROXYLAMINE CC(C)CONCCOc1ccc(Cc2ccccc2)cc1 8949 2 184635 predicted 4.9346329415718 3.8894829084447 inhibitor molregno 184635 CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4 2059 4 220973 predicted 4.9346329415718 2.93924866232871 inhibitor molregno 220973 CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c4cccnc4 1271 3 184193 predicted 4.9346329415718 2.93924866232871 inhibitor molregno 184193 CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4 2059 3 171123 predicted 4.50540934205271 2.64629881544699 inhibitor molregno 171123 CCN(C)CC#CCCC(=O)C(O)(C1CC1)c2ccccc2 1341 2 1203533 predicted 4.36288185240467 2.5156190221334 inhibitor molregno 1203533 CCCCC(O)(c1ccc(OC(C)C)cc1)c2cccnc2 7735 3 1522189 predicted 4.51734454842573 2.00043451177402 inhibitor molregno 1522189 CCCCCCc1ccc2ccn(C(=O)CCCC(=O)O)c2c1 9139 2 1522188 predicted 4.51734454842573 2.00043451177402 inhibitor molregno 1522188 CCCCCCc1ccc2c(ccn2C(=O)CCCC(=O)O)c1 9139 2 1522190 predicted 4.51734454842573 2.00043451177402 inhibitor molregno 1522190 CCCCCCc1cccc2ccn(C(=O)CCCC(=O)O)c12 9139 2 544068 predicted 3.14745638372774 5.28941151877112 enhancer molregno 544068 Cl.CC(C)OC(=O)C1[C@H](C[C@H]2CCC1N2C)OC(=O)c3ccccc3 1768 2 79518 predicted 4.32447854944315 2.56199396716586 inhibitor molregno 79518 Cc1ccc2ccccc2c1C(CC3CCCCC3)P(=O)(O)O 1400 2 1339808 predicted 3 5.0026514800205 enhancer molregno 1339808 CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)NCCNC(=O)c3ccccc3Cl 8505 2 1514676 predicted 3.19684797677964 6.43812801542284 enhancer molregno 1514676 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2cccc(Cl)c2 247 2 1821528 predicted 3.06865906174536 5.05514514517262 enhancer molregno 1821528 CN1CC(C1)S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCOC(F)(F)F 9845 2 246936 predicted 3.01459550760948 5.18037833454918 enhancer molregno 246936 CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 2197 5 1514675 predicted 3.19684797677964 6.43812801542284 enhancer molregno 1514675 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2ccc(F)cc2 247 2 1514398 predicted 3.19684797677964 6.45153233506073 enhancer molregno 1514398 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2cccc(F)c2 247 3 1514399 predicted 3.19684797677964 6.43812801542284 enhancer molregno 1514399 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2ccccc2F 247 2 1981592 predicted 4.63293369300393 3.04533127200154 inhibitor molregno 1981592 Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)[C@H](F)CC4)c(N)s2 10933 2 1981596 predicted 4.63293369300393 3.04533127200154 inhibitor molregno 1981596 Cc1nn(C)cc1c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)[C@H](F)CC4)c(N)s2 10933 2 1827668 predicted 3 5.10551297007832 enhancer molregno 1827668 COc1cccc(F)c1CNCC23CC4CC(CC(C4)C2)C3 9994 3 212277 predicted 5.4314 3.01563004106046 inhibitor molregno 212277 CCC1=C(C)NC(=O)C(=C1Cc2cc(C)cc(C)c2)N(C)C 942 7 296569 predicted 4.7379 3.05825137792561 inhibitor molregno 296569 CCC1=C(C)C(=C(N(C)C)C(=O)N1)Cc2cc(C)cc(C)c2 942 3 1172974 predicted 4.28813218632008 2.80311623576216 inhibitor molregno 1172974 COc1ccc(CCNC(=O)CCc2ncc(s2)C(C)(C)C)cc1 7631 2 250132 predicted 4.39684101796465 4.74950349764431 both molregno 250132 CN(C)CCCCN1C(=O)CC2(CCCc3ccc(O)cc23)C1=O 2258 3 182682 predicted 4.36322594330987 2.6071482974316 inhibitor molregno 182682 CN(O)C1=NC(=O)\C(=C\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)\S1 948 4 1143619 predicted 4.8333689468704 2.61233830418564 inhibitor molregno 1143619 CC(=CCC\C(=C\CSC[C@H](NS(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)O)\C)C 7469 2 788696 actual 5.608 2.00043451177402 inhibitor molregno 788696 CCN(CCNC(=O)Cn1cc2CCCCc2n1)c3ccccc3 6973 4 182835 predicted 4.28676112741541 3.27771233755762 inhibitor molregno 182835 CC(C)(C)c1cc(\C=C\2/OC(=NC2=O)N=C(N)N)cc(c1O)C(C)(C)C.CS(=O)(=O)O 777 5 959698 actual 5.057 2.00043451177402 inhibitor molregno 959698 CN(C)c1ccc(CNC(=O)c2cc(cn2C)S(=O)(=O)N3CCCC3)cc1 7040 7 1378017 predicted 3.00364114169492 5.05441776616587 enhancer chemblDrug TOZADENANT COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13 9715 7 1081486 actual 3 6.06069784035361 enhancer molregno 1081486 CCCCN1C(=O)NC(=O)C(=C1N)N(CCOC)C(=O)c2cc3CCCc3s2 5383 4 1441474 predicted 4.598 3.37680701024075 inhibitor molregno 1441474 CCCOc1ccc(cc1C2=NC(=CC(=O)N2)C)S(=O)(=O)N3CCN(C)CC3 8840 2 735067 actual 3 5.38886035082012 enhancer molregno 735067 CCOC(=O)N1CCC(CC1)NC(=O)CN2C(=O)CSc3nc(C)cc(C)c23 6326 6 29713 predicted 3.20618013881419 5.03188802141792 enhancer molregno 29713 CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc3cccc(c3)[N+](=O)[O-] 1688 2 29599 predicted 3.20618013881419 5.03188802141792 enhancer molregno 29599 CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc3ccc(cc3)[N+](=O)[O-] 1688 2 817005 actual 3 8.99995656838041 enhancer molregno 817005 CCOc1ccc(OCC)c(NC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3)c1 6027 2 47116 predicted 3.19684797677964 5.50801145322564 enhancer molregno 47116 NC(=N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1 178 3 376502 predicted 3 5.02492609859423 enhancer molregno 376502 CC(C)N(Cc1ccc(cc1)C#N)[C@@H]2CN[C@@H](C2)C(=O)N3CCSC3 2868 2 553042 predicted 4.81223567179634 4.89232684936395 both molregno 553042 Cl.Cl.CCN(CC)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc12 2509 3 384155 predicted 3.04974250108401 5.35358969663614 enhancer molregno 384155 CCc1nc(N)nc(N)c1c2ccc3CCCN(CCNC(=O)C)c3c2 2920 3 250872 predicted 4.44676479764394 2.05063102645544 inhibitor molregno 250872 O[C@@H]1[C@@H](CO\C(=N\C2CCC2)\S)OC([C@@H]1O)n3cnc4c(NC5CCOC5)ncnc34 67 2 287645 predicted 3 5.50801145322564 enhancer molregno 287645 NC(=N)NCCC1=NOC(CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 597 4 287675 predicted 3 5.52213179221375 enhancer molregno 287675 NC(=N)NCCCC1CC(=NO1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O 597 4 290184 predicted 3.04487201941876 5.50801145322564 enhancer molregno 290184 NC(=N)NCCCC1=NOC(C1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O 597 3 289322 predicted 3 5.50801145322564 enhancer molregno 289322 NC(=N)NCC1CC(=NO1)CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O 597 3 1987949 predicted 4.30556979625209 3.46706317642833 inhibitor molregno 1987949 CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2CCC(CC2)c3cc[nH]n3)c4ncnc5[nH]ccc45 11263 5 1574095 predicted 3 4.98203033781953 enhancer molregno 1574095 Cc1cc(COc2cnc(nc2)N3CCN(CC3)S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)nn1C 9284 2 1574097 predicted 3 5.06023071924948 enhancer molregno 1574097 Cc1cc(COc2cnc(nc2)N3CCN(CC3)S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)n(C)n1 9284 3 1352240 predicted 3.04664011609901 5.33803566390498 enhancer drug CINNACASOLIDE A COC(=O)c1cccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 8568 2 392394 predicted 4.522 2.54393190875257 inhibitor molregno 392394 COC(=O)C1=C(CCCCC1)c2ccc(cc2)C(C)(C)C 2971 2 1627625 predicted 3.04360602492206 5.1808618998771 enhancer molregno 1627625 CC12CC[C@H]3[C@@H](CCC45O[C@@H]4C(=O)CCC35C)[C@@H]1CCC2=O 1516 2 1627331 predicted 3.04360602492206 5.1808618998771 enhancer molregno 1627331 CC12CC[C@H]3[C@@H](CCC45O[C@H]4C(=O)CCC35C)[C@@H]1CCC2=O 1516 2 1346320 predicted 3.05684704124178 5.25832999091322 enhancer molregno 1346320 CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3 8529 6 554854 predicted 3.21540494057521 5.19710604942915 enhancer molregno 554854 CCCCCCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N=C1NCCNC(=N)N 3823 2 428325 predicted 4.41731616237 2.8526571613719 inhibitor molregno 428325 OCCN1CCN(CC1)c2cc3[nH]c(SC4CCCCC4)nc3cc2Cl 3311 4 454464 predicted 4.636 3.42303298346841 inhibitor molregno 454464 CNc1nc(nc2ccc(Cl)cc12)N3CCCC3CN4CCN(C)CC4 3746 2 296868 predicted 3.21937176200313 5.45663473834363 enhancer molregno 296868 FC(=C1CCCC1)CNC2CCN(Cc3ccccc3)CC2 2321 2 1704929 predicted 4.7505 2.78149439167556 inhibitor molregno 1704929 Cl.Cl.C(N1CCCC1)c2nc3ccccc3n2CC4CCCCC4 9358 2 14937 predicted 3.10496293573047 4.99700698524182 enhancer molregno 14937 C(CCNc1ccnc2ccccc12)CCN3CCCCC3 2027 3 130261 predicted 3.72275 5.01804333668417 enhancer molregno 130261 CN1CCCN(CCn2ccc3ccc(cc23)C(=C)C)CC1 564 2 936189 predicted 4.34158666303188 3.33551791136212 inhibitor molregno 936189 CC(C)C12CN3CC(CN(C1)C3c4ccccn4)(C(C)C)C2=O 4930 6 1026485 predicted 4.34238046203359 3.39585577516106 inhibitor molregno 1026485 CCC[C@@]12CN3C[C@@](CCC)(CN(C1)C3c4ccccn4)C2=O 4930 5 2010916 predicted 3.1627861655056 6.21056987340311 enhancer molregno 2010916 Cc1cc(C)c2C(=O)N(CC(=O)NCCCSC3CCCCC3)Sc2n1 11215 2 735630 actual 5.776 2.00043451177402 inhibitor molregno 735630 COc1ccc(cc1)N2CCN(CC2)C(C(C)NS(=O)(=O)C)c3cccs3 5854 5 1578153 predicted 3.1344551384946 5.09915084923409 enhancer molregno 1578153 CN(C)CCOc1cc(O)cc2OC(=O)C(=C(C)c12)N3CCN(C)CC3 9317 2 1089623 predicted 6.623 2.00043451177402 inhibitor molregno 1089623 Oc1ccc(cc1)N2CCN(CC(=O)N(C3CC3)C4CCS(=O)(=O)C4)CC2 7216 3 901394 actual 3 8.99995656838041 enhancer molregno 901394 CCOc1ccc(cc1)N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)onc2C 4809 5 757630 actual 3 5.28806501849961 enhancer molregno 757630 CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)nc2c1 6796 7 1079651 actual 3 5.57540779655652 enhancer molregno 1079651 CCN(C1CCCCC1)C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c(c2)[N+](=O)[O-] 7378 4 565530 predicted 4.33615656210669 3.44700749384392 inhibitor molregno 565530 CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(c3)C#N)CC1 3868 4 778940 predicted 3.12010829880437 7.02935618066156 enhancer molregno 778940 CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCCC3 6634 5 976602 actual 3 8.99995656838041 enhancer molregno 976602 CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCC3 6634 5 840859 predicted 3.08579164200312 8.80719339380438 enhancer molregno 840859 CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCC3 6634 4 1580112 predicted 3.01875306316958 5.50019554007722 enhancer molregno 1580112 CC(C)NC(=O)N1CCC(CC1)c2cc(C)nn2c3ccc(cc3)S(=O)(=O)N 9330 2 982354 actual 6.404 2.00043451177402 inhibitor molregno 982354 CCN(CCNC(=O)C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)c3ccccc3 4645 4 433204 predicted 4.9142329612694 2.93718296066378 inhibitor molregno 433204 CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc23 67 2 894455 actual 7.071 2.00043451177402 inhibitor molregno 894455 CN(CCCNC(=O)C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)c3ccccc3 4645 5 276292 predicted 3.17101888431338 5.40378433128266 enhancer molregno 276292 CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)OCCCC(=O)OC(C)(C)C)O2)C(=O)NC1=O 612 3 170367 predicted 4.33425 3.18729353879793 inhibitor molregno 170367 CC(C)CC(O)(C(=O)CCC#CCN(C)C)c1ccccc1 1341 2 1729137 predicted 4.44450066962833 2.68096470714323 inhibitor molregno 1729137 CN(CCO)c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 9604 2 510161 predicted 5.018 3.68742647937296 inhibitor molregno 510161 CC(C)c1ccc(CS[C@H]2CC[C@H](N2C(=O)[C@H](C)CS)C(=O)O)cc1 3355 3 510251 predicted 5.018 3.68742647937296 inhibitor molregno 510251 CC(C)c1ccc(CS[C@@H]2CC[C@H](N2C(=O)[C@H](C)CS)C(=O)O)cc1 3355 3 1143618 predicted 4.8266918038272 2.588777255193 inhibitor molregno 1143618 CC(=CCC\C(=C\CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)\C)C 7469 2 1729158 predicted 3.24889255912165 5.32110035634915 enhancer molregno 1729158 CSCc1cc(OC23CC4CC(CC(C4)C2)C3)cc(C)c1N 9606 2 365713 predicted 4.47361570205886 2.28256888111177 inhibitor molregno 365713 Clc1ccc(cc1)C(CC2CCCCC2)C3CCCCN3 2799 4 572132 predicted 3 5.33320007811411 enhancer molregno 572132 CCCCN1CCC2(CC1)OC(CCCF)c3ccccc23 1671 2 170732 predicted 3.2089414822608 5.31709616188224 enhancer molregno 170732 [Br-].[Br-].C(CCCC[n+]1ccccc1)CCCC[n+]2ccccc2 1401 5 995469 actual 5.32 2.00043451177402 inhibitor molregno 995469 Cc1ccc(NC2CCCN(C2)C(=O)C3CCCC3)cc1C 6357 6 436176 predicted 4.2850553786702 3.32578697004032 inhibitor molregno 436176 CCN(C1CCCCC1)C(=O)C2(CC2CN)c3ccccc3 917 4 393767 predicted 3.20490592560858 5.325665658027 enhancer molregno 393767 OC[C@H]1O[C@H](O[C@@H]2C[C@](O)(CO)C[C@@H](O)[C@H]2O)[C@H](NC(=O)c3ccncc3)[C@@H](O)[C@@H]1O 2982 2 516139 predicted 4.45570970757898 2.46897455159835 inhibitor molregno 516139 COc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3CC=C)c(OC)c1 3532 7 516140 predicted 4.40592775825346 2.46897455159835 inhibitor molregno 516140 COc1ccc(CN2C[C@H]3CC[C@H](O)[C@@H]2CN3CC=C)c(OC)c1 3532 7 515092 predicted 4.45570970757898 2.46897455159835 inhibitor molregno 515092 COc1ccc(CN2C[C@@H]3CC[C@H](O)[C@H]2CN3CC=C)c(OC)c1 3532 6 515093 predicted 4.38057081869009 2.46897455159835 inhibitor molregno 515093 COc1ccc(CN2C[C@H]3CC[C@@H](O)[C@@H]2CN3CC=C)c(OC)c1 3532 7 159414 predicted 4.38732406277533 4.91161750063523 both molregno 159414 ONC(=O)CCCCCCC(=O)c1ccc(cc1)N2CCCCC2 1759 2 991151 predicted 3.1726342188115 5.00558077770502 enhancer molregno 991151 CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(cc1)C(C)(C)C 5313 19 1846280 predicted 3.2413094734352 5.00597620771733 enhancer molregno 1846280 Cl.Cl.Cl.CCOc1cc(NCCCN2CCN(C)CC2)c3ncccc3c1 10091 5 92342 predicted 3 5.40557613482562 enhancer molregno 92342 CC(C)n1nc(C(=O)NCCN2CCCCCC2)c3ccccc13 570 5 558906 predicted 4.56947411760485 2.81885831925327 inhibitor molregno 558906 COc1cc(NC(C)CCCNC(=O)NCCCO)c2ncccc2c1 3885 4 71894 predicted 3 5.3409818144172 enhancer molregno 71894 CC(C)(C)c1oc(CSc2cnc(NC(=O)C3CCN(CCO)CC3)s2)nc1 1055 4 724577 actual 3 5.34748739690298 enhancer molregno 724577 CCC1CCCCN1CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2 6315 4 13146 predicted 3.5915 5.2121944307035 enhancer molregno 13146 C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC2CCC2 140 2 726307 actual 3 5.95424250943933 enhancer molregno 726307 COCCCN=C(S)N1CCCC(C1)c2nc3cc(C)c(C)cc3[nH]2 7053 5 747305 actual 5.291 2.00043451177402 inhibitor molregno 747305 COc1cccc(c1)N2CCN(Cc3nnnn3C4CCCCC4)CC2 6754 7 520781 predicted 3.64223516569458 5.87264455206429 enhancer molregno 520781 CS(=O)(=O)N[C@@H]1CC[C@H](CC1)c2n[nH]cc2c3ccnc(NC4CCCC4)n3 3697 2 1548855 predicted 3.01143937264017 5.73265820416982 enhancer molregno 1548855 Nc1nc(NCC[C@H]2CC3CCC2C3)nc4c1ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O 67 4 2039127 predicted 3 5.26694475631299 enhancer molregno 2039127 CO[C@@]12C(COC(=O)N)C3=C(N1CC4NC24)C(=O)C(=C(NCCNCCN)C3=O)C 587 2 128846 predicted 3.19684797677964 6.07620888189478 enhancer molregno 128846 NC(=N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O 311 4 428857 predicted 3.0923261504981 5.95388671257759 enhancer molregno 428857 CC(C)C[C@H](CP(=O)(O)[C@H]1CCCN1C(=O)OCc2ccccc2)C(=O)O 3284 2 1819432 predicted 4.87561111111111 3.34972246595142 inhibitor molregno 1819432 CC(CCOC(=O)Cc1ccc(C)cc1)CCC=C(C)C 9849 3 1819434 predicted 5.4115 3.34972246595142 inhibitor molregno 1819434 CC(CCOC(=O)CCc1ccccc1)CCC=C(C)C 9849 2 2083102 predicted 5.0145 3.2149501966598 inhibitor molregno 2083102 C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4CCC[C@]35C)[C@@H]1CCC2=O 1516 2 1354264 predicted 4.34958377975222 3.34278440140556 inhibitor molregno 1354264 C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=S 8591 2 1063747 predicted 4.44138709887288 2.22008878587741 inhibitor molregno 1063747 CC(=CCC\C(=C/CC\C(=C/Cc1ccc[nH]1)\C)\C)C 7129 2 42406 predicted 3.20089985647976 5.08980595723586 enhancer molregno 42406 C[N+](C)(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O 2212 2 130262 predicted 3.72275 5.83663721002544 enhancer molregno 130262 CC(C)c1ccc2ccn(CCN3CCCN(C)CC3)c2c1 564 2 1103727 actual 5.18 2.00043451177402 inhibitor molregno 1103727 CC1CN(CCN1c2cccc(C)c2)C(=O)NC3CCCCC3 7294 5 1827057 predicted 3.24755115779581 6.20232533473681 enhancer molregno 1827057 CCCCCCSC(=S)N1CCN(CC1)C(=S)NCc2ccccc2 4017 2 1746711 predicted 3 5.42604560590066 enhancer molregno 1746711 Cl.CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)C(=O)NO 2808 2 1280271 predicted 5.14725 2.97659335505918 inhibitor molregno 1280271 Cc1nn(C)c(C)c1NS(=O)(=O)c2ccc(nc2)N3CCC(C3)N4CCNCC4 8050 2 567252 predicted 3.11381955090653 5.44078243224974 enhancer molregno 567252 CCCCCCOc1ccc(cc1)C(=O)CCN2CCCC2 3831 5 141323 predicted 4.28901346864167 2.60610979649162 inhibitor molregno 141323 COc1cc(CNC(=O)CCCCCCCCC=C)ccc1O 1229 3 64750 predicted 3.38099736836525 5.27785496873472 enhancer molregno 64750 CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N(CCCCCCCCCBr)C1=O 612 3 272329 predicted 3.19684797677964 5.13241330604566 enhancer molregno 272329 NC(=N)NCCC[C@H](NC(=O)CN1C=CN[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2 546 2 271717 predicted 3.19684797677964 5.13241330604566 enhancer molregno 271717 NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2 546 2 271782 predicted 3.19684797677964 5.13241330604566 enhancer molregno 271782 NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2 546 2 1310629 predicted 3.50948310328213 5.05862072429196 enhancer molregno 1310629 CS(=O)(=O)O.NCCOc1cccc(c1)C2(CCCCC2)N3CCCCC3 8314 2 436181 predicted 4.41209270725055 4.0891403848612 inhibitor molregno 436181 CCCCNCC1CC1(C(=O)N(CC)CC)c2ccccc2 863 4 803763 actual 3 5.2498774732166 enhancer molregno 803763 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 6554 2 1543943 predicted 4.43825 2.00043451177402 inhibitor molregno 1543943 [K+].[K+].CCOP(=O)([O-])N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-] 1484 2 876467 predicted 4.33907155042871 3.26654639597194 inhibitor molregno 876467 Cc1cc(C)nc(n1)N2CCC(CC2)C(=O)NCC3CCCCC3 7064 3 101812 predicted 3.34625587040466 5.36377694424097 enhancer molregno 101812 COc1ccc(cc1)S(=O)(=O)N[C@H](CCC\N=C(/S)\NC2CCCCC2)C(=O)NO 200 2 1476291 predicted 4.43320920416056 2.73009669814806 inhibitor molregno 1476291 COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1 8920 2 1781892 predicted 3.04360602492206 5.15237312413826 enhancer molregno 1781892 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4cscn4 7533 2 1822396 predicted 3.0853646631799 5.21490045980131 enhancer molregno 1822396 CCCCCCCCCC(=O)Nc1nc(N)nc2c1ncn2[C@H]3CO[C@@H](CO)O3 9863 3 1385699 predicted 3.23113665661791 5.44098039377896 enhancer molregno 1385699 CCCCNc1ncnc2c1nc(NC3CCCC3)n2[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 541 4 506438 predicted 4.3485 4.9001117874182 both molregno 506438 CCCCNc1nc(NC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 67 4 605384 predicted 3.29935436014789 5.51640234762441 enhancer molregno 605384 CCCCNc1nc2c(NC3CCCC3)ncnc2n1C4O[C@H](CO)[C@@H](O)[C@H]4O 541 5 1548861 predicted 4.64915484551968 4.09351213679322 inhibitor molregno 1548861 CN(CCC1CCCCC1)c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2 67 4 605016 predicted 5.1874829612694 2.68787355458029 inhibitor molregno 605016 CCC(CC)Nc1ncnc2c1ncn2C3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N(CC)CC 97 2 334450 predicted 3.19684797677964 5.30184514719554 enhancer molregno 334450 NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C=O 2578 2 98127 predicted 3.19684797677964 5.322882922354 enhancer molregno 98127 NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)O 5 3 628712 predicted 5.43995488772663 2.59655300988926 inhibitor molregno 628712 CC(C)Cc1ccc(cc1)C(C)C(=O)OCCC(C)(C)C 4358 2 1614160 predicted 3.02188936535233 5.08550206685066 enhancer molregno 1614160 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC(=O)C2 1127 2 1614161 predicted 3.00729645511744 5.04101380871961 enhancer molregno 1614161 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]34C)[C@@H]1CC(=O)C2 1127 2 218135 predicted 3.05371214212295 5.25141841123959 enhancer molregno 218135 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O)CC[C@]34C)[C@@H]1CC(=O)C2 1127 17 328206 predicted 3.02264270533468 5.20266718087354 enhancer molregno 328206 C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O 1127 3 442034 predicted 3.03383419566634 5.33956711951429 enhancer drug EPIETIOCHOLANOLONE C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O 1127 4 1627777 predicted 3.03324671292176 5.0475841966154 enhancer molregno 1627777 C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O 1127 2 750037 predicted 3.00835809565123 5.15730533840978 enhancer molregno 750037 C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H]3CCC4=O 1127 7 1825710 predicted 3 5.33872450017572 enhancer molregno 1825710 C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]23 1127 2 1627792 predicted 3.04884948677617 5.00966632638015 enhancer molregno 1627792 C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O 1127 2 441975 actual 3 5.38886035082012 enhancer drug EPIANDROSTERONE C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O 1127 21 818978 predicted 3.00076668898761 5.28711406568885 enhancer molregno 818978 C[C@@]12CCC(O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCC4=O 1127 4 706055 predicted 3.02618470272181 5.26905741403298 enhancer molregno 706055 C[C@]12CC[C@@H](O)CC1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O 1127 7 944087 actual 6.482 2.00043451177402 inhibitor molregno 944087 CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(CC)c2ccccc2 6895 6 773038 predicted 4.67208400296166 3.27215047298667 inhibitor molregno 773038 CCCS(=O)(=O)N1CCC(CC1)C(=O)NCCN(CC)c2ccccc2 6041 5 627610 predicted 3.21395859080004 5.09914415125115 enhancer molregno 627610 CC1(C)CC(CC(C)(C)N1[O])NC2NC=Nc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O 364 4 572460 predicted 3.18753063169585 5.01807293852155 enhancer molregno 572460 CCOC(=O)\C=C\C(=O)N(CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCNCC1 4022 2 18718 predicted 3.19684797677964 5.23130247791996 enhancer molregno 18718 CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O 139 2 1544899 predicted 3.19684797677964 5.322882922354 enhancer molregno 1544899 NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O 5 4 99256 predicted 3.19684797677964 5.322882922354 enhancer molregno 99256 NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N 5 3 1524527 predicted 3.16047657388997 5.79710875872616 enhancer molregno 1524527 CCCC\C=C\C=C\C=C\[C@@H]1CC[C@@H](OC(=O)C)[C@H](C)N1C 9121 4 563607 predicted 3.23914845478026 5.41097188786657 enhancer molregno 563607 CCCCCCOc1c(C)cc(cc1C)C(=O)CCN(C)C 3830 5 628175 predicted 4.72943214239036 3.96531880133221 inhibitor molregno 628175 [K+].CCOP(=O)([O-])C[C@@H]1CC[C@@]2(CC1)OO[C@]3(O2)C4CC5CC(CC3C5)C4 4375 2 1307425 predicted 3.35235940545332 5.28589926049026 enhancer molregno 1307425 Cl.CCCCCCCCCCNCCSSCc1ccc(Cl)cc1 8222 10 433976 predicted 3.19684797677964 5.13241330604566 enhancer molregno 433976 NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2 546 2 271268 predicted 3.19684797677964 5.13241330604566 enhancer molregno 271268 NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2 546 3 1059954 predicted 3 5.63894839404538 enhancer molregno 1059954 C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C 7109 2 317355 predicted 4.33425 2.31674563809031 inhibitor molregno 317355 CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NCCCCN(C)C 2476 5 316989 predicted 4.33425 2.31674563809031 inhibitor molregno 316989 CCC(CC)c1cccc(c1)[C@@H](C)C(=O)NCCCN(C)C 2476 3 1238014 predicted 3 5.19407488094707 enhancer molregno 1238014 CN(C)CCN1CCN(CC1)C2CN(CCc3ccccc3)S(=O)(=O)C2 7897 2 1699449 predicted 3.0155913304644 5.40420325390613 enhancer molregno 1699449 CCCCN(CC)CC\N=C\1/C(=O)C(=C1N2CCN(CC2)C(=O)OCC)O 6275 5 89143 predicted 3.2404540017017 5.23130247791996 enhancer molregno 89143 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCC2CCCCC2)[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F 247 3 223685 predicted 3.91433355780292 5.17858590387135 enhancer molregno 223685 CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CC\N=C(\N)/N[N+](=O)[O-])C(=O)Nc1nccs1 1596 6 328187 predicted 4.33425 2.513075908788 inhibitor molregno 328187 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O 308 2 1510582 predicted 5.001375 2.513075908788 inhibitor molregno 1510582 C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC2 308 2 328105 predicted 4.6678125 2.513075908788 inhibitor molregno 328105 C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC2 308 5 1726347 predicted 3.22821245607028 5.36805676577399 enhancer molregno 1726347 COC(=O)CCSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C 9585 2 1546394 predicted 3.19684797677964 5.49094161490263 enhancer molregno 1546394 CCC[C@H](NC(=O)[C@@H](N)CNC(=O)\C=C\C(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)O 1356 2 89620 predicted 3.19684797677964 5.49094161490263 enhancer molregno 89620 CC(=O)NCCCCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O 247 2 1267548 predicted 4.31530116453801 3.61743172839951 inhibitor molregno 1267548 [I-].[I-].C[n+]1ccn(CCCCCCCCCCCn2cc[n+](C)c2)c1 7962 4 133982 predicted 3.19684797677964 5.34751336823477 enhancer molregno 133982 CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)CCCCN=C(N)N 104 3 60944 predicted 3.19684797677964 5.37473072458781 enhancer molregno 60944 CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OC(=O)NCCCCCCN)[C@H](O)CO)C(=O)O 247 3 173661 predicted 3.19684797677964 5.40919073772483 enhancer molregno 173661 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N 104 3 98228 predicted 3.19684797677964 5.40919073772483 enhancer molregno 98228 CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O 104 3 1356540 predicted 4.50125613135647 2.94186974670685 inhibitor molregno 1356540 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C 8602 3 1590697 predicted 4.6011 2.990529108639 inhibitor molregno 1590697 CC(C)(C)[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C 308 2 378754 predicted 4.33425 2.990529108639 inhibitor molregno 378754 CC(C)(C)[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C 308 2 1004021 predicted 3.08076463636396 5.16695531889008 enhancer molregno 1004021 CCCCC(CC)CNCc1cccn1CCN2CCOCC2.OC(=O)C(=O)O 6008 11 1631635 predicted 3.19684797677964 5.08015273054985 enhancer molregno 1631635 CCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC[C@H](O)[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)C(=O)O 340 3 1546883 predicted 3.19684797677964 5.23130247791996 enhancer molregno 1546883 CC(C)(C)OC(=O)N[C@H](CCCNC(=O)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 1064397 predicted 3.00362047577483 5.49094161490263 enhancer molregno 1064397 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O 5 2 1546962 predicted 3.19684797677964 5.34751336823477 enhancer molregno 1546962 CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 1546905 predicted 3.39369595355928 5.23130247791996 enhancer molregno 1546905 CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 1546906 predicted 3.39369595355928 5.23130247791996 enhancer molregno 1546906 CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O 624 2 51707 predicted 3.18753063169585 5.21203421838615 enhancer molregno 51707 NCC1OC(OC2C(N)CC(N)(CO)C(OC3OC(CN=[N+]=[N-])C(O)C(N)C3O)C2O)C(N)C(O)C1O 1599 9 300157 predicted 3 6.49725888843026 enhancer molregno 300157 CCN(CC)CCCNC1CCN(CC2CCCCC2)CC1 2352 3 1941327 predicted 3.14191447180167 5.50019554007722 enhancer molregno 1941327 CCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C 1680 2 641321 predicted 3 5.02899726627425 enhancer molregno 641321 NCCC1C(O)C(OC2C(O)C(N)CC(N)C2OC3OC(CN)C(O)C(O)C3N)OC1CO 349 2 325123 predicted 3.19684797677964 4.98358633779813 enhancer molregno 325123 NCC1CCC(N)C(OC2C(N)CC(N=C(N)N)C(C2O)C3OC(CO)C(O)C(N)C3O)O1 2316 6 480114 predicted 3.05902280322291 5.04175929455018 enhancer molregno 480114 CCCCCCCCCCOC[C@H](O)COP(=O)([O-])CCC[N+](C)(C)C 3786 2 479905 predicted 3.05902280322291 5.04175929455018 enhancer molregno 479905 CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])CCC[N+](C)(C)C 3786 2 1441131 predicted 4.3465171566075 3.4863258260494 inhibitor molregno 1441131 Oc1cc2C(=O)c3ccc(Sc4ccc(Br)cc4)cc3C(=O)c2cc1O 8834 3 2033739 predicted 4.35810684426895 3.16302654117371 inhibitor molregno 2033739 OC(=O)c1ccc2c(c1)nc(Nc3ccc(Cl)c(c3)C(F)(F)F)c4ccncc24 11135 2 90740 predicted 3.02449570404482 5.30521092267932 enhancer molregno 90740 Fc1cccc(F)c1Cn2c(nc3c(Cl)cccc23)c4c(F)cccc4F 643 4 916879 actual 3 5 enhancer molregno 916879 OC(=O)c1ccc(cc1)N2C(=O)c3cccc4c(ccc(C2=O)c34)C(=O)O 4637 30 428677 predicted 4.30766808333535 2.51604253121287 inhibitor molregno 428677 Oc1c(Br)cc(cc1Br)C(=O)Nc2cccc(NC(=O)c3cc(Br)c(O)c(Br)c3)c2 2872 3 2069878 predicted 4.42109701110874 3.72685082431388 inhibitor molregno 2069878 Oc1ccc(cc1C(=O)N\N=C\c2c(F)cccc2Cl)c3ccc(F)cc3F 4704 2 2015783 predicted 3.05239074133087 5.16594724855323 enhancer molregno 2015783 FC(F)(F)c1ccc(c(Cl)c1)c2cccc3cc(ccc23)S(=O)(=O)Nc4occn4 11174 2 1263087 predicted 4.28495638372774 2.61921980835725 inhibitor molregno 1263087 Fc1ccc(Cl)cc1Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5 7940 5 1262890 predicted 4.28495638372774 3.25086790690802 inhibitor molregno 1262890 Fc1ccc(Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5)c(Cl)c1 7940 3 2010814 predicted 4.5813646631799 3.04404025060154 inhibitor molregno 2010814 OC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)c4ccccc4F 11130 2 1069198 predicted 4.34278066839642 3.32949090552999 inhibitor molregno 1069198 [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cc(F)cc(F)c4)cc1S(=O)(=O)[O-] 3183 2 386546 predicted 3.11717327582792 5.11373700635071 enhancer molregno 386546 Fc1cccc(c1F)c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2 2784 3 1833338 predicted 3.15797033138915 5.22879853322084 enhancer molregno 1833338 Nc1cnc2sc(c(c3cccc(F)c3)c2c1)S(=O)(=O)c4cccc(c4)C#N 10017 2 1833337 predicted 3.15797033138915 5.22879853322084 enhancer molregno 1833337 Nc1cnc2sc(c(c3ccc(F)cc3)c2c1)S(=O)(=O)c4cccc(c4)C#N 10017 2 1833339 predicted 3.1850077151429 5.22879853322084 enhancer molregno 1833339 Nc1cnc2sc(c(c3ccccc3F)c2c1)S(=O)(=O)c4cccc(c4)C#N 10017 2 501156 predicted 3 5.11164627084851 enhancer molregno 501156 Oc1cccc2c1ccc3c(cc(C(=O)c4ccccc4)n23)C#N 3781 4 2000777 predicted 5.492 2.44366913510208 inhibitor molregno 2000777 OC(=O)c1ccc(cc1O)n2cc(C#N)c(c2)c3cc4ccccc4s3 11175 2 870237 predicted 4.41568274861251 2.51924558888294 inhibitor molregno 870237 OC(=O)c1ccc(CN2C(=O)c3cccc4c(ccc(C2=O)c34)[N+](=O)[O-])cc1 4771 23 167439 predicted 4.38163901721267 3.86995249452938 inhibitor molregno 167439 O=C1Cc2c(N1)c3c4ccccc4sc3c5[nH]c6ccccc6c25 220 10 2090902 predicted 4.956 3.27072955145704 inhibitor molregno 2090902 c1ccn2c(c1)c[n+]3nc4c5cccc6cccc(c4cc23)c56 11618 2 378794 predicted 5.7235 2.92772145351637 inhibitor molregno 378794 OC(=O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34 2882 2 1680047 predicted 5.50206204142958 3.82283713181681 inhibitor molregno 1680047 Oc1c(Br)cc(\C=N\c2ccc3[nH]c(nc3c2)c4ccccc4)c(O)c1Br 3335 34 1069197 predicted 4.3315557872383 3.48017894022152 inhibitor molregno 1069197 [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(Br)c4)cc1S(=O)(=O)[O-] 3183 3 596829 predicted 4.30910602492206 3.28851862963917 inhibitor molregno 596829 [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Br)cc4)cc1S(=O)(=O)[O-] 3183 2 1796853 predicted 3.25943295943167 5.01799614341047 enhancer molregno 1796853 FC1=C(CCc2ccccc2)NC(=O)C(=C1Oc3cc(Cl)cc(c3)C#N)Cl 9838 2 612786 predicted 4.64177896872442 2.68619039716844 inhibitor molregno 612786 OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc3ccc(nc3)c4ccc(Cl)c(Cl)c4 4265 3 146910 predicted 4.29533446666828 2.59163618178014 inhibitor molregno 146910 Oc1c(c2ccncc2)c(nn1c3ccc(Cl)cc3)c4ccc(F)cc4 1289 3 1568796 predicted 4.78070961034197 2.88933631921523 inhibitor molregno 1568796 C\C(=N/Nc1nc2c(F)cccc2s1)\c3oc(cc3)c4ccc(Cl)c(c4)C(=O)O 9249 2 757894 predicted 4.7015663230215 3.07347654772564 inhibitor molregno 757894 OC(=O)c1cc(NN=C2c3ccccc3c4ccccc24)ccc1Cl 5970 22 343588 predicted 4.7035 3.27464869575671 inhibitor molregno 343588 OC(=O)c1ccc2[nH]c(nc2c1)c3ccc(Oc4ccc(Cl)cc4)cc3 1422 2 438641 predicted 4.31331535535636 2.68411249974928 inhibitor molregno 438641 [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(Cl)c4)cc1S(=O)(=O)[O-] 3183 6 438642 predicted 4.30910602492206 2.43342077001285 inhibitor molregno 438642 [Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Cl)cc4)cc1S(=O)(=O)[O-] 3183 14 1604163 predicted 3 5.3910053349759 enhancer molregno 1604163 Nc1ccc2COc3cc(Nc4cc(F)c(F)cc4F)ccc3C(=O)c2c1 9390 2 365710 predicted 4.31477129587262 2.58158954366404 inhibitor molregno 365710 OC(=O)c1c(O)c(Cc2c[nH]c3ccccc23)nc4c(cccc14)C(F)(F)F 2798 2 434495 predicted 3 5.50019554007722 enhancer molregno 434495 Cc1cn2cc(cc2c(n1)C#Cc3cccc(c3)c4cn[nH]c4)C(F)(F)F 3236 2 1518554 predicted 4.47878063169585 2.5417692704187 inhibitor molregno 1518554 Cn1nccc1c2cc(ccc2Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncns4)C(F)(F)F 9080 2 386477 predicted 3.05003439850807 5.56496347900152 enhancer molregno 386477 Fc1ccccc1c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2 2784 4 19187 predicted 3.13139673299231 5.15916388791713 enhancer drug PD-169316 [O-][N+](=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4 1714 279 1526733 predicted 4.40889386715244 2.93601666203961 inhibitor molregno 1526733 O=C(\C(=C\c1c[nH]c2ccccc12)\C#N)c3c[nH]c4ccccc34 9115 9 1570725 predicted 4.50756714551855 2.65511921587276 inhibitor molregno 1570725 OC(=O)c1nc2cc(Nc3cccc(c3)C#C)ccc2n4cccc14 9266 4 1570736 predicted 4.95256714551855 2.46500960931275 inhibitor molregno 1570736 OC(=O)c1ccc2nc(Nc3cccc(c3)C#C)c4cccn4c2c1 8377 9 1570734 predicted 4.86792566962833 2.00043451177402 inhibitor molregno 1570734 OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4cccn24 8377 9 1570738 predicted 4.88300066962833 2.46500960931275 inhibitor molregno 1570738 OC(=O)c1cccc2nc(Nc3cccc(c3)C#C)c4cccn4c12 8377 4 1570730 predicted 4.45860602492206 3.02731628651402 inhibitor molregno 1570730 OC(=O)c1cc2c(Nc3cccc(c3)C#C)nc4ccccc4n2c1 8377 9 494923 predicted 4.31990739610867 2.68985089754931 inhibitor molregno 494923 O=C1C(=COc2ccccc12)[C@H](c3ccc(cc3)C#N)n4ccnc4 2858 2 374540 predicted 4.31990739610867 2.68985089754931 inhibitor molregno 374540 O=C1C(=COc2ccccc12)[C@@H](c3ccc(cc3)C#N)n4ccnc4 2858 2 353348 predicted 4.35414645754672 4.47107591723845 inhibitor molregno 353348 O=C1C(=C(Oc2ccccc12)c3ccc(cc3)C#N)Cn4ccnc4 2706 2 355914 predicted 4.99228787452804 2.79234752782769 inhibitor molregno 355914 Nc1ccc(cc1)c2cc3[nH]c4ccc(O)cc4c3c5C(=O)NC(=O)c25 2728 3 515631 predicted 4.47637015828398 3.85575723635636 inhibitor molregno 515631 OC(=O)c1cccc2oc(nc12)c3cccc(O)c3NC(=O)c4ccccn4 239 3 846469 actual 6.753 2.00043451177402 inhibitor molregno 846469 OC(=O)c1ccc(cc1)N2C(=O)NC(=O)\C(=C/c3c[nH]c4ccccc34)\C2=O 4749 12 513661 predicted 3.23457737152818 5.1795483953399 enhancer molregno 513661 CSc1oc(nn1)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)[N+](=O)[O-] 3632 4 1308805 actual 3 5.57540779655652 enhancer molregno 1308805 [O-][N+](=O)c1oc(\C=N\NC(=O)c2cc(nc3ccccc23)c4ccncc4)cc1 3101 24 140016 predicted 4.32114645754672 2.72931251378441 inhibitor molregno 140016 OC1=CC(=O)C(=C(C1=O)c2c([nH]c3ccccc23)c4ccccc4)O 543 4 134173 predicted 4.30432308460291 3.09292400742708 inhibitor molregno 134173 OC(=O)c1ccccc1C(=O)c2ccc(Oc3ccccc3)c(c2)[N+](=O)[O-] 1785 2 400755 predicted 4.71575 2.7686740583723 inhibitor molregno 400755 OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3O)c2)c(Br)c1 3014 3 400756 predicted 4.71575 2.7686740583723 inhibitor molregno 400756 OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1 3014 3 400757 predicted 4.71575 2.7686740583723 inhibitor molregno 400757 OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1 3014 3 327884 predicted 4.29734270725055 2.00043451177402 inhibitor molregno 327884 OC(=O)CCC(=O)Nc1cc(Cl)c(c(Cl)c1)c2cccc3c(Br)c(O)ccc23 2537 3 1796727 predicted 3.03564470502115 5.0716763757155 enhancer molregno 1796727 CC1=C(Cc2ccccc2)C(=C(Br)C(=O)N1)Oc3cc(Cl)cc(c3)C#N 9837 3 847817 actual 3 5.2498774732166 enhancer molregno 847817 Brc1ccc(cc1)c2cn3c(CCc4ccc5cccnc5c34)n2 4866 20 1587594 predicted 4.68937081021591 3.69167381705607 inhibitor molregno 1587594 COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(n3c4ccc(Cl)cc24)C(F)(F)F)c1Cl 9363 5 1796837 predicted 3 5.12385144536347 enhancer molregno 1796837 ClC1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CCc3ccccc3)NC1=O 9838 2 1568802 predicted 4.584 2.49144803984807 inhibitor molregno 1568802 C\C(=N/Nc1nc2ccccc2s1)\c3ccc(s3)c4ccc(Cl)c(c4)C(=O)O 9249 2 1568817 predicted 4.4166817589555 2.52106529227776 inhibitor molregno 1568817 C\C(=N/Nc1nc2ccccc2s1)\c3oc(cc3)c4cccc(C(=O)O)c4Cl 9249 2 1294018 predicted 3 4.98320099868049 enhancer molregno 1294018 Cc1oc(nn1)C(C#N)C2=C(Cl)C=NN(Cc3cccc4ccccc34)C2=O 8452 3 1006325 actual 3 5.36797678529459 enhancer molregno 1006325 Fc1ccc(cc1)C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2 4486 3 2007551 predicted 3.2499553378747 5.50019554007722 enhancer molregno 2007551 C\C(=N\N1C=C(O)NC1=O)\c2ccc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4 10913 2 2004789 predicted 3 5.08746692622247 enhancer molregno 2004789 Nc1ccc(cc1)c2ccc3c4ccccc4C(O)(c3c2)C(F)(F)F 10993 2 1791345 predicted 3 5.1419752628733 enhancer molregno 1791345 COc1ccc(C(=O)Nc2ccc(cc2F)c3ccc(F)cc3F)c(O)c1 8983 2 733145 actual 3 5.06963592814139 enhancer molregno 733145 CCc1cc2C(=O)C(=C(Oc2cc1OCC(=O)O)C(F)(F)F)c3ccc(F)cc3 6484 2 488322 predicted 3.31809140907658 5.14499895323053 enhancer molregno 488322 Fc1ccc(NC(=S)NNC(=O)c2onc(n2)c3cccc4ccccc34)cc1 3728 2 706808 predicted 3.26342505963233 5.19935764205321 enhancer molregno 706808 Cc1cc(\C=C/2\C(=O)Nc3ccc(F)cc23)c4cccccc14 4571 2 706809 predicted 3.26342505963233 5.19935764205321 enhancer molregno 706809 Cc1cc(\C=C\2/C(=O)Nc3ccc(F)cc23)c4cccccc14 4571 2 2000701 predicted 4.63475 2.00043451177402 inhibitor molregno 2000701 OC(=O)c1ccc(cc1)n2cc(\C=C\c3ccccc3)c(c2)C#N 11167 2 948056 predicted 4.7895 2.08126203012027 inhibitor molregno 948056 OC(=O)c1cccc(NN=C2c3ccccc3c4ccccc24)c1 4741 19 1681659 actual 6.579 2.00043451177402 inhibitor molregno 1681659 OC(=O)c1cccc2\C(=N\Nc3ccccc3)\c4ccccc4c12 4741 17 30025 predicted 3 5.71859900169396 enhancer molregno 30025 COc1cc2[nH]c(cc2cc1c3ocnc3)c4csc5ccccc45 1234 2 85743 predicted 4.56312190395303 3.47367068197035 inhibitor molregno 85743 [O-][N+](=O)c1ccc2NC(=O)C(c3ccccc3)(c4ccccc4)c2c1 906 2 587949 actual 3 5.14017870316504 enhancer molregno 587949 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4cccnc4 4095 30 1587283 predicted 4.348568134306 3.25959736945764 inhibitor molregno 1587283 CC1=CC(=O)Oc2c1ccc(O)c2c3nn(cc3C=O)c4ccccc4 9382 2 641549 predicted 4.29279636271105 3.77466514779326 inhibitor molregno 641549 Oc1c(ccc2ccccc12)N=Nc3ccc(c4ccccc34)S(=O)(=O)O 1802 2 757134 predicted 6.615 2.00043451177402 inhibitor molregno 757134 OC(=O)c1ccccc1NS(=O)(=O)c2cccc(c2)N3Sc4ccccc4C3=O 5704 39 815348 predicted 6.627 2.00043451177402 inhibitor molregno 815348 OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2 6527 12 916332 predicted 6.753 2.00043451177402 inhibitor molregno 916332 OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2 6527 9 1948124 predicted 5.81336994454119 3.47585476293481 inhibitor molregno 1948124 OC(=O)\C(=C\C(=O)C1=CN(Cc2ccc(cc2)[N+](=O)[O-])c3ccccc3C1=O)\O 10750 4 918590 actual 3 8.99995656838041 enhancer molregno 918590 [Br-].Cc1csc2cc(c3cccc(c3)[N+](=O)[O-])c(c[n+]12)c4cccc(c4)[N+](=O)[O-] 7774 4 736816 actual 6.962 2.00043451177402 inhibitor molregno 736816 OC(=O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(n1)C3=Cc4ccccc4OC3=O 5549 13 875968 actual 5.411 2.00043451177402 inhibitor molregno 875968 OC(=O)c1ccccc1C(=O)Nc2ccc(Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])cc2 5798 11 1176203 predicted 4.82326022600963 3.56790645203238 inhibitor molregno 1176203 c1ccc(nc1)c2n[nH]cc2c3ccnc(c3)n4cnc5ccccc45 7647 2 2033815 predicted 4.35208203958303 3.16298443951099 inhibitor molregno 2033815 C1COc2cc(Nc3nc4cc(ccc4c5sccc35)c6nnn[nH]6)ccc2O1 11141 2 1062569 predicted 3.08007663826338 5.68198143048251 enhancer molregno 1062569 Oc1cccc(c1)c2ccc3c(c(O)ccc3c2)c4cocc4 7130 3 395977 predicted 3.00841866086859 5.21346060826589 enhancer molregno 395977 Cc1ccc(C)c(c1)C2=C(C#N)C(=O)NC(=C2)c3cc(Br)ccc3O 3000 2 395967 predicted 3.00841866086859 5.21346060826589 enhancer molregno 395967 Cc1ccc(C2=C(C#N)C(=O)NC(=C2)c3cc(Br)ccc3O)c(C)c1 3000 2 1065216 predicted 3.01090150623051 5.17331737357246 enhancer molregno 1065216 [O-][N+](=O)c1ccccc1S(=O)(=O)N2CC(OCc3ccccc23)n4cnc5c(Br)ncnc45 7136 2 1065215 predicted 3.01090150623051 5.17331737357246 enhancer molregno 1065215 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2CC(OCc3ccccc23)n4cnc5c(Br)ncnc45 7136 2 442259 predicted 3.02377298930724 5.19640491750397 enhancer molregno 442259 COc1cccc(c1)C2CC(=O)Oc3ccc4cc(Br)ccc4c23 3221 2 759711 actual 3 5.0871501757189 enhancer molregno 759711 CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c3ccc(Br)cc3 6185 10 520056 predicted 3 4.99434904218859 enhancer molregno 520056 Clc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)c(Cl)c1 3694 4 533554 predicted 4.36863052200759 3.09121770103255 inhibitor molregno 533554 Cc1nc(C)c(c(O)c1Cl)c2ccc(cc2)C(=O)c3ccc(Cl)cc3 3938 2 844695 actual 3 8.99995656838041 enhancer molregno 844695 [O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c3cc(F)c(F)cc3Cl)c4cccnc14 4456 12 1680120 actual 5.737 2.00043451177402 inhibitor molregno 1680120 OC(=O)c1cc(N\N=C\c2ccc(cc2)c3ccccc3)ccc1Cl 5970 23 876961 predicted 5.609 2.00043451177402 inhibitor molregno 876961 OC(=O)c1ccccc1NC(=O)CCN2C(=S)S\C(=C/c3ccccc3Cl)\C2=O 4969 18 1687615 actual 5.281 2.00043451177402 inhibitor molregno 1687615 COc1cc(\C=N\Nc2ccc(Cl)c(c2)C(=O)O)ccc1OC(=O)c3cccs3 4664 21 152562 predicted 5.31845299563032 2.67702177189188 inhibitor molregno 152562 NC(=N)c1ccc2[nH]c(nc2c1)c3cc(Cl)cc(c3O)c4ccccc4 595 7 371241 predicted 4.7035085984049 2.96772119079523 inhibitor molregno 371241 OP(=O)(O)C(C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34 2832 9 1622938 predicted 4.30500539529295 2.96384509880726 inhibitor molregno 1622938 OC(=O)c1cc(ccc1O)c2ccccc2OCc3ccccc3Cl 9509 2 2085830 predicted 3.19613497898447 5.14724791781876 enhancer molregno 2085830 NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1 11573 4 2085831 predicted 3.19613497898447 5.06975170823953 enhancer molregno 2085831 NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)c(F)c3)c2)c1 11573 4 2023618 predicted 4.41125 2.48515142374211 inhibitor molregno 2023618 FC(F)(F)CNC(=O)Nc1cccc(c1)c2cnc3cc(ccn23)C4=NNC(=O)C=C4 10898 3 2026588 predicted 3.06141411899566 5.25458804821761 enhancer molregno 2026588 Cc1nc2ccc(nc2n3c(nnc13)c4cc(ccc4F)C5(O)CCOC5)C(F)(F)F 11234 3 2026602 predicted 3.02180301246103 5.1392256051199 enhancer molregno 2026602 Cc1nc2ccc(nc2n3c(nnc13)c4cc(OC5COCC5O)ccc4F)C(F)(F)F 11245 3 806852 actual 3 6.19497660321606 enhancer molregno 806852 OS(=O)(=O)CCN1C(=S)S\C(=C/2\C(=O)N(Cc3ccc(F)cc3)c4ccccc24)\C1=O 4044 13 345238 predicted 5.104 2.88437590241643 inhibitor molregno 345238 NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4cc(F)ccc4O 595 2 591207 predicted 4.385 4.37134493275415 both molregno 591207 N1C(c2ccccc2)c3c[nH]c4nccc(c5ccccc15)c34 4197 2 1501165 predicted 4.43825 3.65486100992113 inhibitor molregno 1501165 NC1=NC(c2c[nH]c3ccccc23)c4c(O1)ccc5ccccc45 9039 2 774031 actual 5.539 2.00043451177402 inhibitor molregno 774031 O=C(Nc1cccc(c1)c2cn3ccccc3n2)c4ccccc4 4681 11 311160 predicted 4.516138990268 3.33334294953895 inhibitor molregno 311160 CN(C)\C=C\c1c2C(=O)c3ncccc3C(=O)c2nc4ccccc14 2425 48 175298 predicted 4.76514993649403 3.62781088291368 inhibitor molregno 175298 Nc1ccc2c(Nc3ccc(cc3)C(=O)O)c4ccccc4nc2c1 1588 2 1819471 predicted 4.64475 2.22600812240026 inhibitor molregno 1819471 Nc1ccc(O)c(c1)c2nc3ccc(cc3[nH]2)C(=O)c4ccccc4 9853 3 584288 predicted 4.83259941235771 3.06526899851091 inhibitor molregno 584288 Nc1ccc(cc1)C(=O)Nc2ccc(cc2)c3oc4ccccc4n3 4134 4 57465 predicted 4.76514993649403 2.92719726407533 inhibitor molregno 57465 NC(=N)c1ccc2nc(oc2c1)c3ccc(Oc4ccccc4)cc3 1407 3 957990 predicted 5.18403839622002 2.5646573541309 inhibitor molregno 957990 Oc1ccc(cc1)C(=O)NNc2c3ccccc3nc4ccccc24 5010 22 775226 predicted 6.132 2.00043451177402 inhibitor molregno 775226 Oc1cccc(c1)C(=O)NNc2c3ccccc3nc4ccccc24 5167 21 732855 actual 7.095 2.00043451177402 inhibitor molregno 732855 Oc1ccccc1C(=O)NNc2c3ccccc3nc4ccccc24 4868 28 874290 predicted 3 5.15493353585031 enhancer molregno 874290 O=C(N1CCc2ccccc2C1)c3cc4C(=O)N5C=CC=CC5=Nc4s3 5477 17 257184 predicted 4.96402912497212 2.89415738252125 inhibitor molregno 257184 OCc1ccc(\C=N\NC(=O)c2ccc(O)c(c2)C#N)c3ccccc13 526 2 828813 actual 7.208 2.00043451177402 inhibitor molregno 828813 Oc1ccc(C(=O)NNc2c3ccccc3nc4ccccc24)c(O)c1 4868 28 689563 predicted 5.879 2.51176525647068 inhibitor molregno 689563 Oc1cc(cc(O)c1O)c2nc(Nc3ccccc3)c4ccccc4n2 4519 3 1577101 predicted 4.36430637850729 2.06590298218389 inhibitor molregno 1577101 CN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3c[nH]c4ccccc34)\C1=O 9327 2 938589 actual 3 5.03476210625921 enhancer molregno 938589 O=C1NC(=O)C(=Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)N1 4706 16 517780 predicted 4.30103527254902 3.11166707144258 inhibitor molregno 517780 Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)N)cc1S(=O)(=O)O 3183 16 190867 predicted 4.62279505855715 3.4899087230835 inhibitor molregno 190867 CC(=O)C1=C(Oc2ccccc2n3cccc13)c4ccccc4 749 2 162720 predicted 4.2911983680924 2.93602260262344 inhibitor molregno 162720 Cc1cccc2cc(oc12)c3ccc([nH]3)c4ccc(cc4)C(=O)O 136 4 190775 predicted 5.26035694954683 2.00043451177402 inhibitor molregno 190775 CC(=O)OC1=C(Oc2ccccc2n3cccc13)c4ccccc4 787 2 715781 predicted 3.565 6.23004550718745 enhancer molregno 715781 Oc1cc(O)c2C(=O)c3ccccc3N(Cc4ccccc4)c2c1 1450 2 173823 predicted 3.83445549708373 5.28423185274171 enhancer molregno 173823 Nc1ccc(SC2c3cccc(O)c3C(=O)c4c(O)cccc24)cc1 816 4 174573 predicted 4.5265 3.64171986787657 inhibitor molregno 174573 Nc1ccccc1SC2c3cccc(O)c3C(=O)c4c(O)cccc24 816 4 267637 predicted 4.72975 2.79682200874496 inhibitor molregno 267637 Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)Cc2ccc(cc2)c3ccccc3 998 2 1204927 actual 3 5.0871501757189 enhancer molregno 1204927 O=S(=O)(NCc1ccc2OCOc2c1)c3ccc4oc5ccccc5c4c3 7898 2 135335 predicted 4.33425 3.59781562371392 inhibitor molregno 135335 O=C1N2CCSC2(c3ccccc13)c4cccc5ccccc45 1119 2 135536 predicted 4.33425 4.00265418534251 inhibitor molregno 135536 O=C1N2CCSC2(c3ccccc3)c4c1ccc5ccccc45 1119 2 135540 predicted 4.33425 4.00265418534251 inhibitor molregno 135540 O=C1N2CCSC2(c3ccccc3)c4cc5ccccc5cc14 1119 2 6782 predicted 3.04360602492206 5.16293718541895 enhancer molregno 6782 CCN(c1ccc(Br)cc1Br)c2nc(C)cc(n2)c3ccccc3C(F)(F)F 1964 2 1335943 predicted 3.11435569182703 5.04544142939389 enhancer molregno 1335943 COc1cc(\C=N\NC(=O)c2oc(COc3cccc(Cl)c3)cc2)cc(Br)c1O 8485 2 464315 predicted 4.4315 4.5151478438571 both drug DISCORHABDIN U CSC1=CC(=O)C(=C[C@]12C=CNC3=C2C4=NCCc5cn(C)c(C3=O)c45)Br 2647 4 1570752 predicted 4.91870961034197 2.66217706877492 inhibitor molregno 1570752 CN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(Cl)c(Cl)c3 9269 2 1570750 predicted 5.031 2.59247253221494 inhibitor molregno 1570750 OC(=O)c1sc(cc1NC(=O)NCCc2ccccc2)c3ccc(Cl)c(Cl)c3 9267 4 2009210 predicted 4.66226365983353 2.93494945880684 inhibitor molregno 2009210 OC(=O)C[C@@H](Cc1ccc(cc1)c2cccc(Cl)c2)NC(=O)C(F)(F)C(F)(F)C(=O)O 10931 2 1262698 predicted 3 5.02728372873027 enhancer molregno 1262698 Cc1cc(nn1Cc2cc(Cl)cc3cc(oc23)c4ccccc4)C(=O)N 3309 2 972307 actual 5.363 2.00043451177402 inhibitor molregno 972307 COc1ccc(NC2N(C(=O)c3ccccc23)c4cccnc4)cc1Cl 5185 6 394030 predicted 4.34047979088006 3.0011288902138 inhibitor molregno 394030 OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3 2987 3 1009626 actual 6.297 2.00043451177402 inhibitor molregno 1009626 Clc1cnc(nc1C(=O)NCc2ccc3OCOc3c2)S(=O)(=O)Cc4ccccc4 5818 21 1162570 predicted 4.726125 3.82932930380444 inhibitor molregno 1162570 Fc1ccc2C(=CC(=O)Nc2c1F)Cn3c(nc4ncccc34)C5CCC5 7541 4 1053431 predicted 3.07239284203056 5.09478026467098 enhancer molregno 1053431 CCOC(=O)c1cc(nn1c2cccc(c2)c3ccccc3OC(F)(F)F)C(=O)N 7086 3 1137843 predicted 3 5.14156648815493 enhancer molregno 1137843 CCCNC(=O)c1cc(ccc1O)n2cc(nn2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 7440 2 2034451 predicted 3 5.80673450173089 enhancer molregno 2034451 Cc1nc(N)ccc1C#Cc2c(C)nccc2c3cccc(F)c3 11193 2 1604158 predicted 4.57193369300393 2.75032588383051 inhibitor molregno 1604158 Nc1ccc2COc3cc(Nc4ccc(F)cc4N)ccc3C(=O)c2c1 9390 2 340548 predicted 3.02856117997218 5.17215503707894 enhancer molregno 340548 Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=C(C(=O)NS5)C(=O)c3cc2F 2620 5 2053323 predicted 4.40317346772731 2.96468029610163 inhibitor molregno 2053323 CCCc1c(O)ccc2c(n[nH]c12)c3cnc(s3)c4ccc(C(=O)O)c(F)c4 11370 6 1335437 predicted 3.26649849395995 5.45223637303724 enhancer molregno 1335437 Fc1ccc(cc1)c2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2 8494 2 371251 predicted 4.35859759332559 3.63674833981724 inhibitor molregno 371251 Nc1n[nH]c2cccc(c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12 2834 4 2025709 predicted 3.10177287669604 5.35472560412144 enhancer molregno 2025709 CC(O)(C#Cc1cc2c(OCCn3cc(nc23)C(=O)N)cc1F)c4cccnn4 11186 2 1356863 predicted 3.52425 5.85433016382537 enhancer molregno 1356863 Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12 8608 4 75145 predicted 4.73025 2.50129349667043 inhibitor molregno 75145 Cc1cc(C)c2c(O)cc(nc2n1)c3cccc4ccccc34 343 47 170100 predicted 4.73025 2.7101947164075 inhibitor molregno 170100 Cc1cc(C)c2c(O)cc(nc2n1)c3ccc4ccccc4c3 404 16 892144 predicted 4.43631754527769 2.63728826055359 inhibitor molregno 892144 Cc1ccc(O)c(Nc2c3ccccc3nc4ccccc24)c1 5752 23 789385 predicted 4.35525580367635 3.91560109274816 inhibitor molregno 789385 CC(=O)c1c(nc2c3ccccc3ccn12)c4ccc(C)cc4 6303 8 1138119 predicted 5.9275 2.79043403066731 inhibitor molregno 1138119 CCn1c2ccncc2c3cc(ccc13)C(=O)c4ccccc4 5174 5 102392 predicted 4.46750936054481 3.0378640393621 inhibitor molregno 102392 C(c1ccc(Oc2ccccc2)cc1)c3nc4ccccc4[nH]3 1480 7 353995 predicted 5.62825 2.79828601044233 inhibitor molregno 353995 C(Oc1ccccc1c2nc3ccccc3[nH]2)c4ccccc4 2733 2 75796 actual 7.789 2.00043451177402 inhibitor molregno 75796 COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 1465 20 74943 predicted 6.59175 2.32777686382339 inhibitor molregno 74943 COc1cccc(Nc2c3ccccc3nc4ccccc24)c1 1501 2 452660 predicted 5.42305407191259 2.47754165523566 inhibitor molregno 452660 COc1ccc(\C=C\c2nccc3c4ccccc4[nH]c23)cc1 3742 10 738218 predicted 5.43855485380799 2.5183358187072 inhibitor molregno 738218 COc1ccc(\C=C/c2nccc3c4ccccc4[nH]c23)cc1 3742 4 1610998 predicted 5.6280143452054 2.00043451177402 inhibitor molregno 1610998 COc1ccc(cc1)c2cc3c(c[nH]c3cn2)c4ccccc4 9454 2 1422553 predicted 4.35525580367635 3.33820579383479 inhibitor molregno 1422553 COc1ccc(cc1)c2nc3ccccn3c2c4ccccc4 8740 3 1422530 predicted 4.35525580367635 2.93307114709809 inhibitor molregno 1422530 COc1ccc(cc1)c2c(nc3ccccn23)c4ccccc4 8740 3 1422555 predicted 4.35525580367635 2.99002208557681 inhibitor molregno 1422555 COc1ccccc1c2nc3ccccn3c2c4ccccc4 8740 3 1611003 predicted 5.07075580367635 2.817035951367 inhibitor molregno 1611003 COc1cccc(c1)c2cnc3[nH]cc(c4ccccc4)c3c2 9454 2 1611001 predicted 5.07075580367635 2.74067617272474 inhibitor molregno 1611001 COc1ccc(cc1)c2cnc3[nH]cc(c4ccccc4)c3c2 9454 2 132273 predicted 4.91275 2.67490215545427 inhibitor molregno 132273 COc1ccc(cc1)c2ccc3c(c2)ncn3c4ccccc4 378 3 1611005 predicted 5.07075580367635 3.07494963455402 inhibitor molregno 1611005 COc1ccccc1c2cnc3[nH]cc(c4ccccc4)c3c2 9454 2 75761 predicted 6.59175 2.35541454447831 inhibitor molregno 75761 COc1ccccc1Nc2c3ccccc3nc4ccccc24 1497 18 260524 predicted 4.35525580367635 3.66235646239595 inhibitor molregno 260524 COc1ccc(cc1)c2nc3c4ccccc4ccc3n2C=C 750 2 180659 predicted 5.0823094734352 2.61620299092766 inhibitor molregno 180659 OCc1cccc(Nc2c3ccccc3nc4ccccc24)c1 1799 3 1604304 predicted 4.29959037388253 3.44909184227853 inhibitor molregno 1604304 OC(c1ccccc1)(c2ccccc2)c3cnc4ccccn34 9406 2 422174 predicted 4.91275 2.89212325780103 inhibitor molregno 422174 Oc1ccc2cc(ccc2c1)c3ccc(Cn4ccnc4)cc3 3168 2 911963 actual 3 5.15806815492241 enhancer molregno 911963 CN(C)c1ccc2C(=O)N(C(=O)c3cccc1c23)c4ccccc4 4637 6 105594 predicted 4.51089090414369 3.69274582410643 inhibitor molregno 105594 O\N=C\c1ccc(cc1)c2cccc(c2)c3ccc(\C=N\O)cc3 849 2 2033850 predicted 4.44870961034197 3.15116261419527 inhibitor molregno 2033850 CCc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1 11134 2 2000738 predicted 4.35388491229497 2.36072242186748 inhibitor molregno 2000738 OC(=O)c1ccc(cc1)n2cc(COCc3ccccc3)c(c2)C#N 11168 2 1287515 predicted 4.28568235968222 3.03419185564234 inhibitor molregno 1287515 Oc1ccc(\C=N\N=C(c2ccccc2)c3ccccc3)c(O)c1O 4641 55 824376 actual 5.024 2.00043451177402 inhibitor molregno 824376 OC(=O)c1ccccc1NC(=O)c2ccccc2Nc3ccccc3 1892 17 2033821 predicted 4.80218629461998 3.45655897945701 inhibitor molregno 2033821 CCOc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1 11134 2 786226 actual 3 5.0871501757189 enhancer molregno 786226 O=C(Cn1c(cc2sccc12)C(=O)NCc3occc3)c4ccccc4 3557 9 1698960 actual 3 8.99995656838041 enhancer molregno 1698960 C\C(=C(\C#N)/C(=O)COC(=O)Cc1coc2ccc3ccccc3c12)\N 5561 6 2000764 predicted 4.35887815077426 3.49493868229366 inhibitor molregno 2000764 COc1ccc(c(C)c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 2000827 predicted 4.36178801006633 3.49493868229366 inhibitor molregno 2000827 CCOc1cccc(c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 2000824 predicted 4.36178801006633 3.49493868229366 inhibitor molregno 2000824 CCOc1ccc(cc1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 2000819 predicted 4.36178801006633 3.49493868229366 inhibitor molregno 2000819 CCOc1ccccc1c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 2036788 predicted 4.46471017414851 3.07001428406872 inhibitor molregno 2036788 OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCC4CC4)cc23 10910 2 628378 predicted 4.37455050014716 4.14770108149058 inhibitor molregno 628378 Oc1ccc(\C=N\c2ccccc2\N=C\c3ccc(O)c(O)c3)cc1O 3261 3 130764 predicted 4.43659482065318 2.2984175135099 inhibitor molregno 130764 OC(=O)Cc1c(SSSc2[nH]c3ccccc3c2CC(=O)O)[nH]c4ccccc14 708 3 2000754 predicted 4.39981714551855 2.91696886397757 inhibitor molregno 2000754 COc1ccc(c(OC)c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 2000773 predicted 4.30725 2.5896265119282 inhibitor molregno 2000773 COc1ccc(cc1OC)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3 11169 2 1030855 actual 5.346 2.00043451177402 inhibitor molregno 1030855 COC(=O)c1oc(CSC2=Nc3ccccc3C(=O)N2Cc4occc4)cc1 5153 12 1032561 predicted 5.81 2.00043451177402 inhibitor molregno 1032561 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccc(O)c(c4)C(=O)O 6927 4 983230 predicted 4.33843689288103 3.75224216353169 inhibitor molregno 983230 Cc1ccccc1C(=O)Nc2cccc(c2)c3cn4cccnc4n3 4681 2 95331 predicted 4.94313368186913 3.31972642904739 inhibitor molregno 95331 C1CN=C(N1)c2ccc(cc2)c3oc(cc3)c4nc5ccccc5[nH]4 684 2 56408 predicted 5.02939993649403 4.66700917978622 inhibitor molregno 56408 NC(=N)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccccc4)cc3 1422 5 586192 predicted 4.669227794258 2.56849234183609 inhibitor molregno 586192 O=C(NNc1c2ccccc2nc3ccccc13)Nc4ccccc4 4111 3 95112 predicted 3.54200978429427 5.01957585776138 enhancer molregno 95112 CCOc1ccc(NC2=CC(=O)c3nc([nH]c3C2=O)c4ccccn4)cc1 1507 4 589830 actual 3 5.12240640009291 enhancer molregno 589830 CCc1ccc(cc1)S(=O)(=O)\N=C/2\C=C(Sc3nc[nH]n3)C(=O)c4ccccc24 4150 64 881952 actual 3 4.98262590393058 enhancer molregno 881952 CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](c1N)c4ccc(cc4)[N+](=O)[O-].[O-]C(=O)C(F)(F)F 6368 10 864746 predicted 3.19227761604921 5.38514671111356 enhancer molregno 864746 [O-][N+](=O)c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NCc3cccnc3 5038 8 884911 predicted 4.12368369300393 5.50984270106852 enhancer molregno 884911 [O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc(cc2)C(=O)NCc3cccnc3 5038 9 1965627 predicted 4.35316052345382 3.57103206487277 inhibitor molregno 1965627 OC(=O)c1ccccc1N=N\C(=N/Nc2cc(ccc2O)S(=O)(=O)O)\c3ccccc3 10848 3 736125 predicted 4.28623366708898 2.82838444354958 inhibitor molregno 736125 COc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccccc4 5223 6 1309885 predicted 3.23650941301458 6.15087193654978 enhancer molregno 1309885 Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12 8464 50 1827267 predicted 3.18278867192686 6.20001664429643 enhancer molregno 1827267 O=C1CNCC2=C1C(c3oc(Sc4nc5ccccc5[nH]4)cc3)c6c[nH]nc6N2 9999 3 505745 predicted 4.73028376170721 2.66772950045072 inhibitor drug XESTOQUINOL SULFATE SODIUM [Na+].C[C@]12CCCc3coc(C(=O)c4cc5c(O)ccc(OS(=O)(=O)[O-])c5cc14)c23 3451 3 681978 predicted 4.54655512016959 2.76465676089992 inhibitor drug XESTOQUINOL SULFATE C[C@]12CCCc3coc(C(=O)c4cc5c(O)ccc(OS(=O)(=O)O)c5cc14)c23 3451 3 585948 predicted 3.04545498538829 5.29723324919205 enhancer molregno 585948 [Cl-].Brc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1 4146 3 1516435 predicted 4.29239352910223 3.11350408420181 inhibitor molregno 1516435 CNCCCN1C(=O)c2cc(Br)ccc2C3=C1c4ccccc4C3=O 2724 3 436161 predicted 3.05092830409832 5.0267211775827 enhancer molregno 436161 CC12CCC(C)(O1)[C@H]3[C@@H]2C(=O)N(C3=O)c4ccc(c5c(Br)cccc45)[N+](=O)[O-] 3230 2 418752 predicted 4.20390426043055 5.34588094469323 both molregno 418752 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ncn4C)C#N 3158 4 1298512 actual 5.464 2.00043451177402 inhibitor molregno 1298512 Cc1nn(c(C)c1\C=N\n2c(S)nnc2c3ccccc3Br)c4ccccc4 5833 16 1430912 predicted 3.20850785050758 6.25008691213371 enhancer molregno 1430912 Cl.Clc1ccc(OC(C2CNC2)c3ccc4ccccc4c3)cc1Cl 8806 7 737441 actual 3 6.99563519459755 enhancer molregno 737441 Fc1ccccc1C2(CCCC2)C(=O)OCC(=O)Nc3ncc(cc3Cl)C(F)(F)F 5819 9 741496 predicted 3.00590783218848 5.2797838621791 enhancer molregno 741496 Fc1ccc(NC(=O)N2CCC(=CC2)c3c[nH]c4ccccc34)cc1Cl 6179 9 1826504 predicted 5.32625 2.89551333557598 inhibitor molregno 1826504 Cc1cccc(C)c1NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc3ccccc3F 5844 4 739760 predicted 4.33425 2.85066890550821 inhibitor molregno 739760 COc1ccc(cc1Cl)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3cc(F)ccc3C 6128 7 1240721 predicted 4.69840277784835 3.06411958987061 inhibitor molregno 1240721 Clc1ccccc1COc2ccccc2C(=O)NCc3ccccn3 7717 2 813879 actual 7.259 2.00043451177402 inhibitor molregno 813879 Clc1ccccc1OCc2ccc(cc2)C(=O)NCc3cccnc3 5162 13 2025238 predicted 4.53260521349585 3.73882102764249 inhibitor molregno 2025238 Cc1nn(Cc2csc3ccc(Cl)cc23)c4cc(CCC(=O)O)ccc14 10884 2 1008991 actual 3 5.03476210625921 enhancer molregno 1008991 CC1=NN(Cc2ccccc2)C(=O)c3nn(c(C)c13)c4ccc(Cl)cc4 6406 4 1988681 predicted 3.01533377975222 5.27477046743474 enhancer molregno 1988681 Cc1nc(c2cnn(C)c2c3ccc(Cl)cc3C#N)c4c(ncnn14)N5CCC5 10997 2 1201934 predicted 3.2104829612694 5.85864549291578 enhancer molregno 1201934 Cc1ccc(\C(=N\O)\NCc2ccccc2F)c(Oc3cccc(F)c3)n1 7680 2 900811 predicted 4.53355 2.70531573055417 inhibitor molregno 900811 Cc1ccc(C)c(c1)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccc(F)cc3F 6128 4 1995890 predicted 4.34088526104779 2.5143871907524 inhibitor molregno 1995890 Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NC(C(F)F)c4cccnc4)ncc23 11159 2 92816 predicted 4.31503443756547 3.88159657675441 inhibitor molregno 92816 [I-].Cc1c2cc[n+](C)cc2c(C)c3c1[nH]c4ccc(O)c(OCC(F)(F)F)c34 885 14 324264 predicted 3 5.1853406525899 enhancer molregno 324264 CC1=C(N=C(N(CCc2ccccc2)C1=O)c3ccccc3O)C(F)(F)F 2513 2 2017839 predicted 3 6.28068851215694 enhancer molregno 2017839 Cn1cc(c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5)c(n1)C(F)(F)F 11020 2 1264014 predicted 4.76298500216801 2.80269630011766 inhibitor molregno 1264014 OC(=O)CCCn1ncc2CN(CCc12)c3noc(n3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F 7954 2 2029485 predicted 3.1167295300826 5.35724963304076 enhancer molregno 2029485 CN1C=CC(=C(O)C1=O)C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2 10886 2 2029982 predicted 3.0827285263428 6.81260592569091 enhancer molregno 2029982 CN1CC[C@@](O)(C#Cc2cc3c(OCCc4cc(sc34)C(=O)N)cc2F)C1=O 11188 2 306514 predicted 4.75093369300393 3.93243757769189 inhibitor molregno 306514 NC(Cc1ccc(F)cc1)c2cc(nc(N)c2C#N)c3ccccc3O 2395 3 1781982 predicted 4.64099424888312 2.27999221068936 inhibitor molregno 1781982 OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(F)c3)C4CC4)cc1 9897 3 523574 predicted 4.68866026640342 2.65625564680972 inhibitor molregno 523574 CCN1C=C(C(=O)NC)C(=O)c2cc(F)c3[nH]c(nc3c12)c4ccc(O)cc4 3445 2 1219831 predicted 3.00168373217372 5.35256276612863 enhancer molregno 1219831 [O-][N+](=O)c1ccc(cc1)c2oc(COC(=O)c3ccc(F)c(c3)S(=O)(=O)N4CCOCC4)nn2 7848 2 175409 predicted 4.35211265122878 4.65057065764251 inhibitor molregno 175409 C[n+]1c2ccccc2c(Nc3cccc(N)c3)c4ccccc14 2160 2 175607 predicted 4.35211265122878 4.65057065764251 both molregno 175607 C[n+]1c2ccccc2c(Nc3ccc(N)cc3)c4ccccc14 1885 2 1092886 actual 3 5.14017870316504 enhancer molregno 1092886 Cc1ccccc1N2C(Nc3cccnc3)c4ccccc4C2=O 5185 3 1060781 predicted 3.659 5.22324230536598 enhancer molregno 1060781 COc1cc(Nc2cccnc2)cc(c1)c3cccc4[nH]ccc34 7124 3 363826 predicted 3.00575016740708 4.99281044762931 enhancer molregno 363826 COc1cccc(Cn2ccc3nc(nc3c2)c4ccccc4)c1 2785 2 363827 predicted 3.00575016740708 4.99281044762931 enhancer molregno 363827 COc1ccc(Cn2ccc3nc(nc3c2)c4ccccc4)cc1 2785 2 363937 predicted 3.00575016740708 4.99281044762931 enhancer molregno 363937 COc1ccccc1Cn2ccc3nc(nc3c2)c4ccccc4 2785 2 363930 predicted 3.65500016740708 4.99281044762931 enhancer molregno 363930 C(Cn1ccc2nc(nc2c1)c3ccccc3)Oc4ccccc4 2786 2 283164 predicted 4.66777808726828 3.31557005448787 inhibitor molregno 283164 O=C(CCc1ccccc1)Nc2cc3c(c[nH]2)nc4ccccc34 722 3 892157 predicted 5.688 2.00043451177402 inhibitor molregno 892157 [Cl-].Oc1ccc(C=NNC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1 6347 7 649868 predicted 3.72635115801164 5.4978588649148 enhancer molregno 649868 O=C(NCC(c1ccccc1)n2ccnc2)c3oc4ccccc4c3 4451 2 159276 predicted 3.22658935408476 5.10753599053451 enhancer molregno 159276 COc1cc(NC(=O)c2cc3ccccc3n2C)ccc1c4ocnc4 2257 3 97425 predicted 3.93644435051068 5.36349073281514 enhancer molregno 97425 COc1cc2CCCN3C(=O)C(C(=O)Nc4nc5ccccc5s4)c(c1)c23 1411 4 583622 predicted 3.01372865688898 4.98801088601165 enhancer molregno 583622 Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4 4102 4 1232365 actual 3 5.2498774732166 enhancer molregno 1232365 COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3N4C=CC=CC4=NC(=O)c3c2 2150 4 686713 predicted 4.35937882040258 3.13908380130233 inhibitor molregno 686713 OC(=O)CCc1c(\C=C\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])[nH]c4CCCC(=O)c14 4491 2 1375 predicted 4.55591808333535 5.22663165252044 both molregno 1375 Nc1nc(N)c2cc(NC(=O)Cc3ccc4ccccc4c3)ccc2n1 953 2 371217 predicted 4.91089636255717 2.55131524470794 inhibitor molregno 371217 Nc1n[nH]c2cccc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12 2834 42 1846126 predicted 3.73520200687866 5.21850062694197 enhancer molregno 1846126 Cc1nn(c2NC(=O)CC(c3ccc(O)cc3)c12)c4nc5ccccc5[nH]4 10087 3 604422 predicted 5.21658201953293 2.40527307340261 inhibitor molregno 604422 Nc1nc(N)c2c(CNc3ccc4c(c3)C(O)c5ccccc45)coc2n1 4220 3 1797118 predicted 4.29751487006024 3.03117211096544 inhibitor molregno 1797118 C[C@@H](NC(=O)c1cccc(c1)c2ccc3c(c2)sc4c(N)ncnc34)C(=O)N 9835 2 327175 predicted 3.06558203979491 5.70230245263244 enhancer molregno 327175 CN1C(=O)C(=Nc2cccnc12)Nc3ccc(cc3)C(=O)NCc4cccs4 2529 2 1529049 predicted 4.932 2.64354816799102 inhibitor molregno 1529049 CCOC(=O)\C(=C/Nc1ccc2ncnc(Nc3ccc(O)cc3)c2c1)\C#N 9141 2 651389 predicted 3.6518279011316 5.12696143311997 enhancer molregno 651389 Cc1ccc(cc1C)S(=O)(=O)c2nnn3c4ccsc4c(NCc5occc5)nc23 4447 2 2071461 predicted 4.3526588857929 2.81953937451278 inhibitor molregno 2071461 S=C(NCc1cccnc1)SCCc2oc(nn2)c3ccc4ncccc4c3 11440 3 907568 predicted 3 5.11570160198137 enhancer molregno 907568 Cc1ccccc1C2CC(=O)Nc3ccc4ccccc4c23 3220 8 1752953 predicted 4.7895 2.40527307340261 inhibitor molregno 1752953 OC(=O)c1cc(ccc1O)n2c3CCCc3cc2c4ccccc4 9677 2 861117 actual 3 5.41017446508905 enhancer molregno 861117 Oc1c(ccc2ccccc12)C(=O)OCC(=O)NCc3ccccc3 6709 3 1085864 actual 3 5.03476210625921 enhancer molregno 1085864 OC(=O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1 7366 2 21925 predicted 4.8505025211151 2.92932913492836 inhibitor molregno 21925 COc1ccc(cc1)c2nc(\C=C\C(=O)O)sc2c3ccc(OC)cc3 786 2 1112390 actual 6.146 2.00043451177402 inhibitor molregno 1112390 Cc1ccc(Oc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)C(=O)O)cc1 2442 4 1558416 predicted 5.60817647058824 2.73623077535751 inhibitor molregno 1558416 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O 2916 7 1558401 predicted 4.71780005783637 2.25362462147371 inhibitor molregno 1558401 Cc1ccc(cc1)S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O 2916 7 1083585 predicted 5.684 2.00043451177402 inhibitor molregno 1083585 COc1cc(\C=C\2/SC(=S)N(CC(=O)O)C2=O)ccc1OS(=O)(=O)c3ccc(C)cc3 2396 12 1412935 predicted 4.33425 2.55323327993918 inhibitor molregno 1412935 C=Cc1ccc(cc1)P(c2ccccc2)c3ccccc3 8678 2 1032319 predicted 4.71083197878126 3.14082437499246 inhibitor molregno 1032319 Fc1ccccc1C(=O)N\C(=C/c2ccc(Br)cc2)\C(=O)N3CCCC3 5372 9 736833 actual 3 5.17609125905568 enhancer molregno 736833 COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1 5756 9 1022646 actual 3 8.99995656838041 enhancer molregno 1022646 COc1cc(Br)c(cc1OC)C(=O)c2nccc3cc(OC)c(OC)cc23 540 22 941273 predicted 4.40228867192686 2.76903734222503 inhibitor molregno 941273 Cc1ccc2C3C(Cl)C(CC3C(Nc2c1Cl)C(=O)O)Sc4ccccc4[N+](=O)[O-] 6158 20 627547 predicted 4.45276590042598 3.26207897581974 inhibitor molregno 627547 COc1ccc2C(=CC(=O)Oc2c1OCCCCC(=O)O)Nc3c(Cl)cncc3Cl 4365 2 2086034 predicted 4.31390139519565 2.98004326972573 inhibitor molregno 2086034 COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(F)cc3 11568 3 2011956 predicted 4.42635458130655 3.56821388055502 inhibitor molregno 2011956 NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)NCc3cccc(Cl)c3F)c4cnccc14 11143 2 598606 predicted 3.18435776094643 5.22681941009503 enhancer molregno 598606 Oc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCC=C=C 4249 2 683626 predicted 3 5.13550045473979 enhancer molregno 683626 CCOC(=O)c1cc(nn1C\C(=N\O)\c2ccc(Cl)cc2)c3ccccc3 4467 2 1840571 predicted 3 5.52344531308213 enhancer molregno 1840571 Clc1ccc2c(NCCNC(=O)COc3ccc(C=O)cc3)ccnc2c1 10058 2 972323 actual 5.76 2.00043451177402 inhibitor molregno 972323 Cc1cccc(C)c1NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc3ccccc3 5844 24 822338 predicted 3.02162055000016 5.05539552551672 enhancer molregno 822338 COc1ccc(cc1)N(Cc2ccccc2)C(=O)c3nc(ncc3Cl)S(=O)(=O)C 4673 14 348339 predicted 4.3599778697524 3.28960741780447 inhibitor molregno 348339 Oc1nc2ccc(Cl)cc2c(N[C@H]3CCNC3)c1c4nc5ccccc5[nH]4 2684 2 347867 predicted 4.3599778697524 3.28960741780447 inhibitor molregno 347867 Oc1nc2ccc(Cl)cc2c(N[C@@H]3CCNC3)c1c4nc5ccccc5[nH]4 2684 2 1958312 predicted 3.00862525111062 5.04898381027295 enhancer molregno 1958312 Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(Cl)cc3)cc2 10800 3 1229215 predicted 3.03083404166767 5.13463034878439 enhancer molregno 1229215 Cc1ccc(cc1)c2noc(n2)c3nnn(CC(=O)Nc4ccc(C)c(Cl)c4)c3N 7262 2 1109379 predicted 3.03464716588106 5.22974756389565 enhancer molregno 1109379 Cc1ccc(cc1)c2noc(n2)c3nnn(CC(=O)Nc4cc(Cl)ccc4C)c3N 7262 2 1112385 predicted 3.0240788123041 5.08841493685625 enhancer molregno 1112385 Cc1ccc(NC(=O)Cn2nnc(c2N)c3onc(n3)c4ccc(Cl)cc4)cc1C 7262 4 51766 predicted 3.12614638843974 6.56065358991298 enhancer molregno 51766 CCOC(=O)C(C)Oc1ccc(Oc2cc3ccc(Cl)cc3cn2)cc1 8954 8 799181 predicted 3.11912249200361 6.53208191074496 enhancer molregno 799181 COC(=O)c1scc(c2ccc(C)cc2)c1S(=O)(=O)Nc3cc(Cl)ccc3C 6207 7 578632 predicted 4.35782435554226 3.38708402936467 inhibitor molregno 578632 COc1ccc(Cn2nc(C)cc2\C=C\c3c(F)cccc3F)cc1 4091 2 1178160 predicted 5.01093937264017 3.62112228756081 inhibitor molregno 1178160 Nc1c(F)c(NCCc2ccncc2)c(F)c3N(C=C(C(=O)O)C(=O)c13)C4CC4 125 2 1624237 predicted 3.78989393726402 5.14062084357205 enhancer molregno 1624237 COc1cccc(c1)c2cc(c3c(N)c(sc3n2)C(=O)N4CCOCC4)C(F)(F)F 9501 3 2081724 predicted 4.65913805905107 3.03371095757102 inhibitor molregno 2081724 CO\N=C\1/CCN(CC1N)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4nc(N)c(F)cc4F 11530 3 2089167 predicted 3 6.14659325956316 enhancer molregno 2089167 Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc2cccc3ccoc23 11605 6 1512586 predicted 4.34846017414851 3.36940478785317 inhibitor molregno 1512586 CC1C(=O)N(Cc2ccc(cc2F)c3cnn(C)c3)c4ccccc14 7473 2 1198584 predicted 3 5.32150767762012 enhancer molregno 1198584 CSc1ccc(Oc2ccc(cn2)\C(=N\O)\NCc3ccccc3F)cc1 7685 2 897076 predicted 3.28784907857978 5.61811877127059 enhancer molregno 897076 Fc1ccc(cc1)C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2 7036 3 877164 actual 3 5.23113882538659 enhancer molregno 877164 COC(=O)CN1C(CC(=O)Nc2ccccc2)C(=O)N(C1=S)c3ccc(F)cc3 972 5 2025623 predicted 4.3287404543534 3.20959037384201 inhibitor molregno 2025623 CC(C)(O)C#Cc1cc2c(OCCn3c2nc(C(=O)N)c3c4cn[nH]c4)cc1F 11185 2 2025613 predicted 4.30600525294685 3.46057294724912 inhibitor molregno 2025613 CC(C)(O)C#Cc1cc2c(OCCn3c2nc(C(=O)N)c3c4cc[nH]n4)cc1F 11185 2 1238951 actual 3 6.27875360095283 enhancer molregno 1238951 Cn1c(CNC(=O)c2ccc3OCOc3c2)nnc1SCC(=O)Nc4ccc(F)cc4 7842 2 2007544 predicted 4.74028063169585 3.18354051569689 inhibitor molregno 2007544 C\C(=N/NC(=O)N)\c1ccc2ncc(n2n1)C(C)(O)c3cc4cccnc4cc3F 10913 2 2007541 predicted 4.3320364353722 4.21936017084719 inhibitor molregno 2007541 CN(\N=C(/C)\c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1)C(=O)N 10913 2 1469698 predicted 4.31568369300393 2.25008538253419 inhibitor molregno 1469698 NS(=O)(=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1 8909 2 456562 predicted 3.16607668966201 5.26956184973336 enhancer molregno 456562 C1[C@@H]2[C@@H](Nc3ccccc3C2c4ccccc4)c5cccn15 3544 6 3856 predicted 3.37357583071701 5.51215887565238 enhancer molregno 3856 C(NCc1c[nH]c2ccccc12)c3cccc4ccccc34 2132 3 356177 predicted 5.16585013392567 3.52875716256964 inhibitor molregno 356177 CNc1c(\C=N\O)ccc(c2ccc(O)cc2)c1c3ccccc3 2729 2 263170 predicted 4.33425 3.02646909205157 inhibitor molregno 263170 Nc1ccccc1c2ccccc2NC(=O)Cc3ccc(O)cc3 1572 2 1304742 predicted 4.32329644684239 2.60113958968908 inhibitor molregno 1304742 C\C(=N/NC(=O)CCc1ccccc1)\C2C(=O)c3ccccc3C2=O 5161 17 61778 predicted 4.40812866229497 3.09257223737641 inhibitor molregno 61778 CN(C)CCN1C(=O)c2cccc3c(O)c4ccccc4c(C1=O)c23 367 5 243744 predicted 4.36258178729497 3.01350038263011 inhibitor molregno 243744 CN(C)CCN1C(=O)c2cccc3cc4ccc(O)cc4c(C1=O)c23 367 7 243334 predicted 4.36258178729497 3.01350038263011 inhibitor molregno 243334 CN(C)CCN1C(=O)c2cccc3cc4cc(O)ccc4c(C1=O)c23 367 7 508108 predicted 4.36800979703259 3.66023805149613 inhibitor molregno 508108 CN(C)CCN1C(=O)c2ccccc2C3=C1c4ccc(O)cc4C3=O 3482 2 1139309 predicted 4.53303921584759 3.17118216414812 inhibitor molregno 1139309 CN(C)CCN1C(=O)c2ccccc2C3=C1c4cc(O)ccc4C3=O 3482 2 243721 predicted 4.36258178729497 3.01350038263011 inhibitor molregno 243721 CN(C)CCN1C(=O)c2cccc3cc4cccc(O)c4c(C1=O)c23 367 7 243908 predicted 4.36258178729497 3.01350038263011 inhibitor molregno 243908 CN(C)CCN1C(=O)c2cccc3cc4c(O)cccc4c(C1=O)c23 367 7 170858 predicted 4.31703491229497 2.97041519879192 inhibitor molregno 170858 CN(C)CCN1C(=O)c2cccc3c4cccc(O)c4cc(C1=O)c23 367 6 170830 predicted 4.31703491229497 2.97041519879192 inhibitor molregno 170830 CN(C)CCN1C(=O)c2cccc3c2c(cc4cccc(O)c34)C1=O 367 6 62132 predicted 4.40812866229497 3.09257223737641 inhibitor molregno 62132 CN(C)CCN1C(=O)c2ccc(O)c3cc4ccccc4c(C1=O)c23 367 5 244161 predicted 4.36258178729497 3.70067268217104 inhibitor molregno 244161 CN(C)CCN1C(=O)c2c(O)ccc3cc4ccccc4c(C1=O)c23 367 7 62582 predicted 4.36971875 2.9344285278838 inhibitor molregno 62582 CNCCN1C(=O)c2ccc(OC)c3cc4ccccc4c(C1=O)c23 367 5 2036760 predicted 4.97796017414851 2.30985066982137 inhibitor molregno 2036760 CC(C)COc1ccc2c(c1)c(cn2c3ccc(C(=O)O)c(O)c3)C#N 10910 2 912157 actual 3 8.99995656838041 enhancer molregno 912157 CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c3ccccc3[N+](=O)[O-] 6442 4 775444 actual 5.832 2.00043451177402 inhibitor molregno 775444 CN1c2ccc(cc2C(C)(C)C13Oc4ccc(cc4C=C3)C(=O)O)[N+](=O)[O-] 5845 9 493764 predicted 4.48965679587662 2.66214766355484 inhibitor molregno 493764 COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 3388 2 115924 predicted 4.31621245607028 2.96226412313666 inhibitor molregno 115924 CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2cccc3ccccc23)C(=O)O 2130 2 115923 predicted 4.31621245607028 2.96226412313666 inhibitor molregno 115923 CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2)C(=O)O 2130 2 976754 predicted 4.49212703134042 2.32584817670689 inhibitor molregno 976754 CCOC(=O)c1ccc(NC2SC(=O)N(Cc3cccc(c3)C(=O)O)C2=O)cc1 6042 6 48645 predicted 3.02366122509321 5.22268579492602 enhancer molregno 48645 [Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3c(cc(nc13)C(=O)[O-])N(C)C(=O)C)C(=O)[O-] 137 2 895382 actual 3 5.52476288915489 enhancer molregno 895382 COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c(cc1OC)[N+](=O)[O-] 1785 19 1680833 actual 3 5.05217801166507 enhancer molregno 1680833 C\C(=C/C(=S)Nc1ccccc1)\Nc2ccc3ccccc3c2 5387 24 51746 predicted 4.63733340240798 3.1599268501671 inhibitor molregno 51746 Cc1ccc(Nc2c3ccc(N)cc3nc4cc(N)ccc24)cc1 1885 3 1286465 actual 3 5.14017870316504 enhancer molregno 1286465 N#CC1=CN(Cc2ccccc2)C=C(C1)\C=N\Nc3ccccc3 4733 17 1793784 predicted 3.14311862435752 5.68673347991035 enhancer molregno 1793784 Nc1ccc(cc1)\N=C/2\N(Cc3ccccc23)c4ccc(N)cc4 9961 2 370022 predicted 4.33425 2.56074395059206 inhibitor molregno 370022 Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3 2825 2 87323 predicted 4.66425 4.15114283100818 inhibitor molregno 87323 Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C 666 3 729335 actual 6.118 2.00043451177402 inhibitor molregno 729335 COc1ccc(Nc2c(nc3cnccn23)c4ccc(C)cc4)cc1 4694 14 928370 predicted 5.34940150623051 3.17171846137902 inhibitor molregno 928370 COc1ccc(cc1)c2nc3cnccn3c2Nc4ccc(C)cc4 4694 21 1972607 predicted 4.45725 3.19156919571898 inhibitor molregno 1972607 CCCn1c(NC(=O)c2ccc3ccccc3n2)nc4ccccc14 8675 3 2088511 predicted 5.34940150623051 2.9341902940076 inhibitor molregno 2088511 COc1ccc(Nc2cc3c(cccc3cn2)c4cnn(C)c4)cc1 11591 4 1333057 predicted 4.4705 2.99866031432897 inhibitor molregno 1333057 CN1C(=N)NC(C2CC2)(C1=O)c3cccc(c3)c4cccc(c4)C#N 8472 3 51352 predicted 3.42209886181303 5.22328086141221 enhancer molregno 51352 COc1ccc(Nc2c3ccc(N)cc3nc4cc(N)ccc24)cc1 1465 7 814473 actual 3 5.26884531229258 enhancer molregno 814473 N=C1Oc2ccc3ccccc3c2C=C1c4nnc5CCCCCn45 5377 17 1005192 predicted 5.29071809432699 3.2517063279057 inhibitor molregno 1005192 CCOc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(N)cc3 5272 24 715873 predicted 4.47024502176856 3.34732217980153 inhibitor molregno 715873 COc1ccc(cc1OC)c2c[nH]c3ncc(cc23)c4cncc(N)c4 4620 4 731316 actual 6.1 2.00043451177402 inhibitor molregno 731316 COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccc(N)cc3 5476 19 290801 predicted 4.57569651011969 3.45095216498591 inhibitor molregno 290801 COc1cccc(c1)c2cn(c3cccc(CO)c3)c4ncnc(N)c24 1373 7 387615 predicted 4.827 3.10908230316937 inhibitor molregno 387615 COc1cc(ccc1N)c2ccc3C(=O)Nc4cc(N)ccc4Nc3c2 1082 2 387621 predicted 4.827 3.12425260333949 inhibitor molregno 387621 COc1cc(ccc1N)c2ccc3C(=O)Nc4ccc(N)cc4Nc3c2 1082 2 2036594 predicted 4.69591511757593 3.52709539583764 inhibitor molregno 2036594 NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cnc6[nH]ccc6c5 10907 2 786277 actual 3 5 enhancer molregno 786277 Cc1cccc(c1)N2N=C(CCC2=O)C(=O)N3CC(=O)Nc4ccccc34 6629 4 905573 actual 3 8.99995656838041 enhancer molregno 905573 CN(Cc1csc(C)n1)C(=O)c2cc(COc3ccc4ncccc4c3)on2 5548 9 315701 predicted 4.55719833062617 3.00311513157928 inhibitor molregno 315701 ONC(=O)Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1 2452 5 792038 predicted 4.61059616349613 2.48278144030181 inhibitor molregno 792038 CCSc1nnc2c(OC(Nc3ccccc23)c4ccc(OCC(=O)O)cc4)n1 6867 3 962558 actual 4.891 2.00043451177402 inhibitor molregno 962558 COc1ccc(cc1)c2csc(Nc3ccc(cc3)S(=O)(=O)Nc4cc(C)on4)n2 3579 15 687106 predicted 4.40742243223259 2.67348853393893 inhibitor molregno 687106 COc1cc(NC(=O)Nc2cccc(\C=C\C(=O)NO)c2)ccc1c3ocnc3 4490 3 1101783 actual 3 8.99995656838041 enhancer molregno 1101783 CC(=O)N1CCc2c(C1)sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)N 7356 3 691054 predicted 3.18278867192686 5.0971366541929 enhancer drug PITUCAMYCIN NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](NC2=CC3=Nc4cc(CO)ccc4OC3=CC2=O)C1=O 4497 3 1784503 predicted 3.03367464347437 5.68643491616214 enhancer molregno 1784503 CCNC(=O)Nc1nc2cc(cc(c3ccccn3)c2s1)c4cnc(CO)nc4 9929 4 969066 actual 3 8.99995656838041 enhancer molregno 969066 COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(c4cccnc4)n3n2)c1 6670 4 2022328 predicted 3.161650582269 4.98499353113095 enhancer molregno 2022328 Cc1cnc(cn1)c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5 11019 2 1735276 predicted 3 5.46502532324898 enhancer molregno 1735276 NC(=O)c1ccccc1Nc2ccc(Nc3ccccc3NC4=NNC(=O)C4)nn2 9641 2 27906 predicted 4.519 2.8705182204121 inhibitor molregno 27906 Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)NCC(=O)O)c4nc(nn14)c5occc5 2273 5 209451 predicted 5.56171592253879 2.27136999861744 inhibitor molregno 209451 Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc3ccccc3 122 3 329942 predicted 4.47402183572529 3.46725287519051 inhibitor molregno 329942 CC(=CCc1c(O)cc(O)c2C(=CC(=O)Oc12)c3ccccc3)C 634 7 1078070 predicted 3.8597671656647 5.01000955170574 enhancer molregno 1078070 CC1=C(O)C2=C(OC(=CC2=O)c3ccc4OCCOc4c3)C(C)(C)C1=O 7192 6 188124 predicted 4.7538835991684 3.22169727851611 inhibitor molregno 188124 CC(=CCc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2)C 1072 2 128372 predicted 3 5.16181465321375 enhancer molregno 128372 Cc1ccc(NC(C(=O)CCc2c[nH]cn2)c3ccccc3Br)c(Cl)c1 531 2 588776 predicted 3.01058147922174 5.09931853008112 enhancer molregno 588776 CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c3cccc(Br)c3 4132 3 511827 predicted 4.30575 3.13458316145234 inhibitor molregno 511827 Fc1cccc(N2CCC(CC2)C(=O)Nc3ccc4OCC(=O)Nc4c3)c1Br 3371 2 1763425 predicted 3.09948500216801 5.48690110161935 enhancer molregno 1763425 Brc1cccc(Cc2ncccc2OCCCc3ccncc3)c1 9832 3 1587837 predicted 3.09948500216801 5.34014574764304 enhancer molregno 1587837 Brc1ccc(COc2ccc(cc2)C(C3CC3)n4ccnc4)cc1 9364 9 897547 predicted 3.15249383949294 5.39851513886529 enhancer molregno 897547 Cc1ccc(cc1)N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c3cccs3 6164 3 598595 predicted 3.215981034019 5.39774971977853 enhancer molregno 598595 CN1CCN(CC1)C(=O)c2cc(CC3=CNC(=O)c4cc(Cl)c(Cl)n34)ccc2F 4214 2 101306 predicted 3.01143937264017 5.20309970265122 enhancer molregno 101306 CN1CC[C@H]([C@@H](C1)c2onc(n2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1478 4 101307 predicted 3.02514373441602 5.20309970265122 enhancer molregno 101307 CN1CC[C@@H]([C@H](C1)c2onc(n2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1478 4 686949 predicted 3.2499553378747 5.08000787928362 enhancer molregno 686949 Cc1cc(NC(=O)c2cn3c(c(CN)c(C)nc3n2)c4ccc(Cl)cc4Cl)n(C)n1 4487 4 1529213 predicted 3.02314178637964 5.24577318363535 enhancer molregno 1529213 Clc1ccc(cc1)[C@@H]2[C@@H](OCC(=O)N2CC3CC3)c4cccc(Cl)c4 9148 2 1840083 predicted 3.03498008707426 6.50762330880279 enhancer molregno 1840083 Clc1ccc2c(c[nH]c2c1)C(=O)N3CCC(CC3)c4ccccc4 10053 2 1028576 actual 3 5.95424250943933 enhancer molregno 1028576 CCOC(=O)C1=C(C)OC(=C(C#N)C1c2c(C)nn(c2Cl)c3ccccc3)N 5231 18 1571627 predicted 4.48192919763049 3.04717467146874 inhibitor molregno 1571627 CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2c3cccnc3)cc(Cl)c1O 9289 2 1086522 actual 3 5.28806501849961 enhancer molregno 1086522 NC1=NC[C@H](Cc2ccccc2)N1CCc3cc(cc(c3)C(F)(F)F)C(F)(F)F 7310 5 35571 predicted 3 5.11248791883907 enhancer molregno 35571 CN1CCC(=CC1)c2c[nH]c3ccc(cc23)c4ccc(F)cc4 1473 5 849999 actual 3 5.17609125905568 enhancer molregno 849999 CC1=CN(Cc2ccc(F)cc2)C(=O)C(=C1)NS(=O)(=O)c3ccc(C)cc3 4882 15 2021727 predicted 3.22503675803502 6.39777647261957 enhancer molregno 2021727 Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CC[C@H](O)C4 11207 2 2021728 predicted 3.22503675803502 6.39777647261957 enhancer molregno 2021728 Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CC[C@@H](O)C4 11207 2 689522 predicted 3.01322684902717 5.16023387331351 enhancer molregno 689522 Fc1ccc(cc1)C(N2CCn3cnnc3C2)c4nnnn4Cc5ccccc5 4516 2 1983244 predicted 3 5.05570614890767 enhancer molregno 1983244 C[C@@H](Oc1cc(cc2ncccc12)c3ccccn3)[C@H]4CNC(=O)C4 10953 2 1140795 predicted 4.38715739610867 3.85414001368098 inhibitor molregno 1140795 CCCc1ccc(cc1)C(=O)NC2=CC(=CNC2=O)c3ccncc3 7448 2 754045 predicted 3.00588769591329 6.39101197018778 enhancer molregno 754045 Cc1oc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4cccc(C)c4 4649 40 1161886 predicted 3 5.4469592129984 enhancer molregno 1161886 COc1cccc(\C=N\NC(=O)CSc2cc(C)nc3ccccc23)c1 6433 2 1312003 actual 3 5.65854134728041 enhancer molregno 1312003 COc1ccccc1\C=N\NC(=O)CSc2cc(C)nc3ccccc23 6433 10 1161887 predicted 3 5.4469592129984 enhancer molregno 1161887 COc1ccc(\C=N\NC(=O)CSc2cc(C)nc3ccccc23)cc1 6433 2 851636 actual 3 8.99995656838041 enhancer molregno 851636 COc1ccc2ccccc2c1C3CC(=O)N4CN(C)CSC4=C3C#N 4125 29 1031050 actual 6.572 2.00043451177402 inhibitor molregno 1031050 CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2 6904 9 1620607 predicted 3.05290739610867 5.43960273325991 enhancer molregno 1620607 O=C(Nc1ccncc1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3 6097 4 875974 actual 3 6.99563519459755 enhancer molregno 875974 CCC(=O)NC(c1ccc(C)cc1)c2cc(c3cccnc3c2O)[N+](=O)[O-] 4915 29 854244 actual 3 4.98262590393058 enhancer molregno 854244 O=C(Nc1ccc(cc1)N2CCN(CC2)C(=O)c3occc3)c4occc4 4936 3 881621 actual 3 5.01737409606942 enhancer molregno 881621 CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(cc2)c3oc(nc3)C4CC4)cc1 5692 3 868464 actual 6.781 2.00043451177402 inhibitor molregno 868464 NC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(cc3)N4C(=O)CCC4=O 6002 10 1108127 predicted 4.36741166738934 2.6923723296075 inhibitor molregno 1108127 Cc1sc2N=C(SCC(=O)Nc3ccc(cc3)C(=O)O)N(CC=C)C(=O)c2c1C 5464 4 2004883 predicted 3 5.75117811348432 enhancer molregno 2004883 CC1=Cc2c(O)c(nc(C)c2N(Cc3ccccc3)C1=O)C(=O)NCC(=O)O 11028 2 865314 predicted 4.564436220916 2.06506343336977 inhibitor molregno 865314 COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1OC 5784 4 988989 actual 3 8.99995656838041 enhancer molregno 988989 CN(C(=O)C)c1ccc(NC(=Nc2cccc3ccccc23)S)cc1 5331 16 889502 predicted 3.39666406853567 5.21928805294079 enhancer molregno 889502 S=C1N=C(N(Cc2cccnc2)C3=C1CCCC3)c4ccccc4 6777 6 1316443 predicted 4.61610465195935 2.69390278993487 inhibitor molregno 1316443 NC(=N)N\N=C\c1ccc(cc1)N(c2ccccc2)c3ccccc3.O[N+](=O)[O-] 4647 31 1783562 predicted 5.12543540705996 3.15331985568708 inhibitor molregno 1783562 Cc1ccc(cc1)c2[nH]c3nc(N)nc(N)c3c2c4ccc(C)cc4 9923 2 30896 predicted 5.81609913371795 3.03818523278673 inhibitor molregno 30896 Cc1c(CCc2cccc3ccccc23)cnc4nc(N)nc(N)c14 467 4 114423 predicted 4.9212346281639 3.26095194728976 inhibitor chemblDrug DAPIVIRINE Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1 1498 11 1964671 predicted 4.96936298393897 2.76591992975457 inhibitor molregno 1964671 Cc1ccc(CNc2ccnc(Nc3ccc(cc3)C#N)n2)cc1C 10836 4 1793345 predicted 4.53359270725055 4.06091311431729 inhibitor molregno 1793345 C1CN(CCN1)c2nc(cc3ccccc23)c4ccc5[nH]ncc5c4 9942 7 496349 predicted 3.20143369300393 5.28584081122362 enhancer molregno 496349 CN1CCN(CC1)c2cnc3cc(cc(c4ccccc4)c3n2)C#N 788 2 1783570 predicted 4.429 3.13756991654273 inhibitor molregno 1783570 CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12 9923 2 753799 actual 3 5.01737409606942 enhancer molregno 753799 CN1CC=C2C(C1)C(Cc3ccccc3)C(C#N)(C#N)C(=C2C#N)N 4658 19 2087668 predicted 4.62234270725055 3.31845157048961 inhibitor molregno 2087668 N#Cc1ccc(Nc2nc(NC3CCCC3)c4ccccc4n2)cc1 3900 4 540120 predicted 4.3765 3.21562692295407 inhibitor molregno 540120 Cc1ccccc1C(O)CNc2ccnc(Nc3cccc(c3)C#N)n2 3971 3 648557 predicted 3.04414389133171 5.1845510292075 enhancer molregno 648557 Cl.Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCOCC5 4440 3 1105132 actual 3 5.47712125471966 enhancer molregno 1105132 Cc1ccccc1n2c(C)nnc2SCC(=O)N3CC(=O)Nc4ccccc34 7016 2 212295 predicted 4.73433333333333 2.12592579847757 inhibitor molregno 212295 CC1(C)Oc2ccc(cc2[C@@H](\N=C(/NC#N)\Nc3ccc(O)cc3)[C@@H]1O)C#N 2009 2 1012463 actual 3 8.99995656838041 enhancer molregno 1012463 CN(Cc1nccn1C)C(=O)c2cc(COc3ccc4ncccc4c3)on2 5548 5 1205917 actual 3 8.99995656838041 enhancer molregno 1205917 CC(=O)N1N=C(CC1c2ccc3nccnc3c2)c4ccc(NS(=O)(=O)C)cc4 7765 3 401831 predicted 3.10923906385769 5.55481590228138 enhancer molregno 401831 CC1CN(CCN1S(=O)(=O)c2c[nH]c3ncccc23)C(=O)c4ccc5scnc5c4 3060 3 119883 predicted 3.24130132330998 5.01495067294563 enhancer molregno 119883 CO\C(=C/1\C(C(=C(C)N=C1C)C(=O)OC)c2cc3ccccc3n4nnnc24)\O 1502 2 1958313 predicted 3.09083174649675 5.20979400813661 enhancer molregno 1958313 Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(O)cc3)cc2 10800 3 1221003 actual 3 8.99995656838041 enhancer molregno 1221003 COc1ccc(cc1)C2(C)NC(=O)N(CC(=O)Nc3ccc4[nH]c(O)nc4c3)C2=O 5182 3 1085263 actual 3 5.95424250943933 enhancer molregno 1085263 [O-][N+](=O)c1ccc2C(=O)N(CC(=O)N3CCN(CC3)S(=O)(=O)c4ccccc4)C=Nc2c1 7414 2 943934 actual 6.392 2.00043451177402 inhibitor molregno 943934 CC1=NN2C(=NC(=O)\C(=C\c3cc(C)n(Cc4ccccc4)c3C)\C2=N)S1 5123 7 1679179 actual 6.202 2.00043451177402 inhibitor molregno 1679179 CN1C(=O)N(C)c2nc(N\N=C\c3ccncc3)n(Cc4ccccc4)c2C1=O 362 7 1275002 predicted 3 5.31414519282388 enhancer molregno 1275002 CN1N(C(=O)C(=C1C)NCc2oc(Nc3ccc(cc3)[N+](=O)[O-])nn2)c4ccccc4 8010 3 566885 predicted 4.4138104309667 3.30514691395102 inhibitor molregno 566885 Cn1c([S-])n[n+]2c(N)c(C#N)c(c3ccc(cc3)N4CCCCC4)c(C#N)c12 3811 2 545694 predicted 3.19307165089576 5.50019554007722 enhancer molregno 545694 Cl.CC(CO)NCc1ccc2ccc3cccc4ccc1c2c34 1376 2 545776 predicted 3.27159419000625 5.96924068499879 enhancer molregno 545776 Cl.OCCCNCc1ccc2ccc3cccc4ccc1c2c34 1342 2 520847 predicted 3.18583221065847 5.3736918129716 enhancer molregno 520847 O[C@H]1C[C@H](Nc2c(C1)ccc3ccccc23)c4ccccc4 3695 3 1058624 predicted 3.29667777163549 5.44717535507618 enhancer molregno 1058624 COC1=C(Oc2c(OC)c(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(c3)[N+](=O)[O-] 779 2 545460 predicted 4.55125 3.6109525070357 inhibitor molregno 545460 Cl.O=C1C(=COC12CCN(Cc3ccccc3)C2)c4ccccc4 2128 3 1079149 actual 5.252 2.00043451177402 inhibitor molregno 1079149 CCn1cc(c2ccccc2)c(C(=O)O)c1c3ccc(OC)cc3 7312 1 465544 predicted 3.02437759999742 5.81812725730464 enhancer molregno 465544 COc1c2CCN([C@@H]3Cc4ccccc4c(c5OCOc15)c23)C(=O)C 2652 2 586063 actual 3 8.99995656838041 enhancer molregno 586063 CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23 4119 28 1088231 actual 5.612 2.00043451177402 inhibitor molregno 1088231 COc1ccccc1C(NC(=O)C)c2c(O)ccc3ccc(O)cc23 7307 5 1028989 predicted 3.88926325311526 5.1183120036214 enhancer molregno 1028989 COc1cccc2c1N3C(CC2(C)C)c4cccc(C(=O)O)c4C3=O 6746 4 2057869 predicted 3.2212463183026 6.27592685963617 enhancer molregno 2057869 COc1cccc2C(=O)c3c(O)cc4OC(C)(C)C=Cc4c3N(C)c12 9867 8 9349 predicted 3.07707263705923 4.98260015582212 enhancer drug DIHYDROBERBERINE COc1ccc2C=C3N(CCc4cc5OCOc5cc34)Cc2c1OC 2240 5 1384105 predicted 4.78675 3.27419946852458 inhibitor molregno 1384105 C[C@H](CSC(=O)c1ccccc1)C(=O)N2[C@@H](Cc3ccccc23)C(=O)O.C4CCC(CC4)NC5CCCCC5 1108 2 396975 predicted 4.655 2.74269710991356 inhibitor molregno 396975 Cc1cc(N2CCCC2)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4 3002 2 923561 actual 3 5.43195909596147 enhancer molregno 923561 CCC(C(=O)OCC(=O)c1ccc2OCC(=O)Nc2c1)c3ccccc3 5865 7 89777 predicted 4.99371968632009 2.32777686382339 inhibitor molregno 89777 Cc1cc(C)c(C(O)c2nc(cc3cc(O)c(O)cc23)C(=O)O)c(C)c1 2105 2 683259 predicted 4.47827744607357 2.95463494873487 inhibitor molregno 683259 CN1CCc2cc3OCOc3cc2[C@@H]1Cc4ccc5OCOc5c4C(=O)O 2652 5 425124 predicted 4.435 2.74539201611372 inhibitor drug CASSYTHIC ACID COc1ccc2C[C@@H]3NCCc4c(OC)c5OCOc5c(c34)c2c1C(=O)O 3281 2 1036492 actual 3 5.0871501757189 enhancer molregno 1036492 OC(=O)CCCCCNS(=O)(=O)c1cccc2C(=O)c3ccccc3C(=O)c12 5157 13 104126 predicted 4.33425 4.80434099460958 both molregno 104126 COc1cccc(OC(=O)CCCC(=O)Oc2ccc(\C=C\[N+](=O)[O-])cc2)c1 2259 3 70034 predicted 3.13558268916126 5.09337687627536 enhancer molregno 70034 NC1C(O)C(O)C(O)OC1OCc2ccc3C(=O)c4ccccc4C(=O)c3c2O 1255 3 739030 predicted 4.64325408757098 3.08224153860534 inhibitor molregno 739030 Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C 6020 6 1448545 predicted 4.2871163915167 2.54021926061214 inhibitor molregno 1448545 Cc1nn(c(C)c1CC(=O)NCc2ccccc2Br)c3ccccc3 8873 2 756334 actual 3 5.30756086282294 enhancer molregno 756334 Oc1c(CN2CCN(CC2)c3ccccc3)cc(Br)c4cccnc14 4156 55 865371 actual 5.157 2.00043451177402 inhibitor molregno 865371 Sc1nnc(CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)n1c4ccc(Br)cc4 5623 6 949655 predicted 3.05522175932044 5.05588886129274 enhancer molregno 949655 CN1C(=O)NC(=O)c2c1nc(n2CC(O)COc3ccc(Cl)cc3Cl)n4nc(C)cc4C 5107 11 58958 predicted 4.66170532420874 3.07001428406872 inhibitor molregno 58958 OC(=O)C(Oc1ccc(Cl)cc1C2CCCCC2)c3ccc(Cl)cc3 2201 2 924128 predicted 3.00140154734853 5.05486498517329 enhancer molregno 924128 CN(Cc1ccccc1)C(=C(Cl)Cl)\C(=C/2\NCCN2Cc3ccc(Cl)nc3)\[N+](=O)[O-] 6990 5 2008764 predicted 4.69136587057656 2.84249502289465 inhibitor molregno 2008764 C[C@@H](CO)Nc1nccc(n1)C2=CC(=O)N(C=C2)C(CO)c3ccc(F)c(Cl)c3 11002 2 101834 predicted 3.06956694328353 5.21395340908982 enhancer molregno 101834 CN1CC[C@H]([C@@H](C1)c2onc(n2)c3ccccc3)c4ccc(Cl)cc4 1478 4 101408 predicted 3.06956694328353 5.21395340908982 enhancer molregno 101408 CN1CC[C@@H]([C@H](C1)c2onc(n2)c3ccccc3)c4ccc(Cl)cc4 1478 4 1604500 predicted 4.70748333111088 3.29068079089561 inhibitor molregno 1604500 COc1cc(ccc1n2cnc(C)c2)C(=O)NCCc3ccc(Cl)cc3 9394 7 897216 predicted 3.02455308353845 5.89795378459724 enhancer molregno 897216 Cc1c(sc2N=C3CCCCN3C(=O)c12)C(=O)NCCc4ccc(Cl)cc4 6255 10 1296933 actual 3 5.28806501849961 enhancer molregno 1296933 COc1ccc(OC)c(c1)\C(=N/NC(=O)c2cc3cc(Cl)ccc3n2C)\C 6821 7 51426 predicted 3.19794668271283 5.21069890041794 enhancer molregno 51426 CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2ncc3cc(Cl)ccc3n2 8954 8 51080 predicted 3.10818830745448 5.08226794896196 enhancer molregno 51080 CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2cnc3cc(Cl)ccc3n2 8954 6 1684164 predicted 4.896 2.00043451177402 inhibitor molregno 1684164 CC(=O)Oc1ccc(\C=N\NC(=O)C2CCCN2S(=O)(=O)c3ccc(Cl)cc3)cc1 6097 4 106646 predicted 4.92276737835659 2.99371220576563 inhibitor molregno 106646 Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)C(=O)C=C[C@@]36Cl 280 4 1829056 predicted 4.59950359686197 2.26280720565951 inhibitor molregno 1829056 CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c23)ccc1O 10005 3 411225 predicted 4.35170444977772 3.13539704438251 inhibitor molregno 411225 C[C@H](NS(=O)(=O)C)c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c3ccoc3C 3104 2 582042 predicted 4.43828708141199 3.81913817791026 inhibitor molregno 582042 COc1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)F)c3cn(C)c(N)n3 4078 2 799329 actual 6.407 2.00043451177402 inhibitor molregno 799329 FC(F)(F)c1cccc(c1)C(=O)C2CCCN(C2)C(=O)c3cc([nH]n3)C4CC4 6854 8 2021499 predicted 4.6755 3.12652857916774 inhibitor molregno 2021499 CCc1c(nc2c(cccn12)C(F)(F)F)N(CC3CC3)S(=O)(=O)c4ccccc4 11162 2 716002 predicted 3.21837253564863 5.2601537512738 enhancer molregno 716002 CO\N=C\1/CN(CC1\C(=N/O)\N)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC(F)F)C(=O)O 4615 4 1744865 predicted 3.06996017414851 5.09486360693937 enhancer molregno 1744865 CN1CCCC(C1)(NC(=O)c2ccc(cc2F)C(F)(F)F)c3ccccc3 9731 2 264545 predicted 4.77125 3.2013930448936 inhibitor molregno 264545 CNC(c1ccccc1)C2(CC2)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F 1219 2 1141560 predicted 4.415 3.70673468969554 inhibitor molregno 1141560 CN1CCN(CC1)c2cnc3cccc(c4ccc(F)cc4)c3c2 788 2 875442 actual 3 5.6886291709978 enhancer molregno 875442 COc1ccc2cc([nH]c2c1)C(=O)N3CCN(CC3)c4ccc(F)cc4 2415 6 576312 predicted 3.85169012564522 5.15718118358647 enhancer molregno 576312 C[C@H]1COc2c3N1CC(C(=O)O)C(=O)c3cc(F)c2c4cc5CNCCn5c4 4083 3 287506 predicted 4.36695904166768 3.28582218439696 inhibitor molregno 287506 COc1cc[nH]c1\C=C\2/C(=O)Nc3ccc(F)c(C#C[C@H](CO)NCCO)c23 313 6 1502523 predicted 4.111 5.28829902216556 enhancer molregno 1502523 OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCCC5)nn4 1388 6 2003519 predicted 3 5.00375579099987 enhancer molregno 2003519 Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4cc(F)ccc4n5nccn5 10968 3 2003520 predicted 3 5.00375579099987 enhancer molregno 2003520 Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4ccc(F)cc4n5nccn5 10968 3 2003521 predicted 3 5.00375579099987 enhancer molregno 2003521 Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4cccc(F)c4n5nccn5 10968 3 2003518 predicted 3 5.00375579099987 enhancer molregno 2003518 Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4c(F)cccc4n5nccn5 10968 3 1981904 predicted 3.03083404166767 5.81797620672148 enhancer molregno 1981904 Cc1cncc(n1)N2CC3CN(CC3C2)C(=O)c4ccc(F)cc4n5nccn5 11254 3 1749054 predicted 4.93035617654471 3.3281308356407 inhibitor molregno 1749054 CN1CCN(CC1)c2ccc3ncc(c4cnc(Nc5ncccc5F)nc4)n3n2 9720 2 548981 predicted 3.05290739610867 5.76714383774991 enhancer molregno 548981 Cl.C1CN(CCN1)c2cc(cc3ccccc23)c4ccccc4 2360 2 811006 actual 5.551 2.00043451177402 inhibitor molregno 811006 CCc1ccccc1N2C(=O)CC(N3CCc4ccccc34)C2=O 4971 5 900099 actual 4.79 2.00043451177402 inhibitor molregno 900099 COc1ccc(OC)c(Nc2c3CCCc3nc4ccccc24)c1 4678 17 294803 predicted 3.13771922642129 6.61501251078389 enhancer molregno 294803 COc1ccc2c(c1)c3CCCCc3n2C(=O)c4ccc(N)cc4 1265 2 838114 actual 3 5.05217801166507 enhancer molregno 838114 CCOc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1 6003 3 813389 actual 3 5.12240640009291 enhancer molregno 813389 COc1ccc(cc1OC)C2NC(=NC3=C2CCc4ccccc34)S 5194 17 1367468 predicted 3.06724906669082 5.05863301810529 enhancer molregno 1367468 Cc1ccc2Oc3ccc(NC(=O)C4CCCC4)cc3C(=O)Nc2c1 8648 6 979469 actual 3 5.90799732148669 enhancer molregno 979469 CC1=CN(Cc2ccccc2)C(=O)C(=C1)NS(=O)(=O)c3ccc(C)cc3 4882 13 417259 predicted 3 5.15580157254691 enhancer molregno 417259 CN(CCOc1ccc(cc1c2nccs2)c3ccccc3)CC(=O)O 3122 3 285373 predicted 4.51157176455112 2.4898096701981 inhibitor molregno 285373 CCSc1ccc2N(C)C(=O)C(=C(O)c2c1)C(=O)N(C)c3ccccc3 1695 2 731344 actual 3 5.21260809288144 enhancer molregno 731344 O=C(N1CCOCC1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2 6476 5 902472 actual 5.605 2.00043451177402 inhibitor molregno 902472 O=S(=O)(NCC(N1CCc2ccccc12)c3occc3)c4ccccc4 5861 14 785102 predicted 4.38956935564369 4.86211595049891 both molregno 785102 O=S(=O)(Nc1ccc(cc1)N2CCOCC2)c3ccc4ccccc4c3 6160 9 795799 actual 3 5.54967192186827 enhancer molregno 795799 O=C(COc1cccc2ccccc12)N3CCN(CC3)S(=O)(=O)c4cccs4 6032 9 980170 actual 3 5.21260809288144 enhancer molregno 980170 COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1 6812 7 828839 actual 3 8.99995656838041 enhancer molregno 828839 CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c3occc3 5259 8 1924679 predicted 4.33425 2.5787594372305 inhibitor molregno 1924679 Cc1cc(ccc1C#CC2CCC2)C(=O)NS(=O)(=O)c3ccccc3S(=O)(=O)N 10729 2 1731854 predicted 4.35214237524899 3.7633530246434 inhibitor molregno 1731854 C1CNCCN(C1)c2nc3ccccc3c4[nH]c5ccccc5c24 9616 7 1989334 predicted 3.14201022600963 5.02209103568976 enhancer molregno 1989334 NC1=N[C@@H](CCc2ccc(Nc3cccc4cccnc34)cc2)CO1 10935 2 1978298 predicted 3.14501375849064 5.03452622511641 enhancer molregno 1978298 O=C(CN1CCOCC1)Nc2cccc(c2)c3cnc4ccccc4n3 6815 5 1203023 predicted 3.3037602482989 5.08432759761345 enhancer molregno 1203023 Cc1ccc(\C(=N\O)\N2CCSCC2)c(Oc3cccc4cnccc34)n1 7700 2 548335 predicted 4.80384273671449 2.97836669069061 inhibitor molregno 548335 Br.Oc1nc2cc(CN3CCC(CC3)c4ccccc4)c(cc2nc1O)[N+](=O)[O-] 919 12 1075301 predicted 4.68807103788189 3.20831646867947 inhibitor molregno 1075301 CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2c3cccs3)C(=O)O)cc1 7185 3 764493 actual 3 5.50060235056919 enhancer molregno 764493 COc1ccc(C2C(=C(C)Nc3ncnn23)C(=O)Nc4ccccn4)c(OC)c1 4697 2 917927 actual 3 5.03476210625921 enhancer molregno 917927 COc1ccc(NC(=O)Cn2nnc(n2)c3ccccc3NC(=O)C4CC4)cc1 6905 8 1161933 predicted 4.3835 3.24511869970622 inhibitor molregno 1161933 CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5onc(OC)c5 58 5 1958317 predicted 3.20721779787126 5.46838768027912 enhancer molregno 1958317 Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(N)cc3)cc2 10800 3 764337 actual 3 5.15806815492241 enhancer molregno 764337 CN1C(=O)N(C)c2nc(NN\C=C/3\C(=O)NC(=S)N(C3=O)c4ccccc4C)n(C)c2C1=O 5417 15 2079440 predicted 4.69387563654287 2.98913140923263 inhibitor molregno 2079440 Cc1oc(\C=C\2/CCC\C(=C/c3ccc(C)cc3)\C2=O)cc1 11518 3 412418 predicted 4.81370474850901 2.25141708518113 inhibitor molregno 412418 CC(C)c1cc(Oc2c(C)cc3oc(cc3c2C)C(=O)O)ccc1O 2622 3 1829120 predicted 4.70225064858579 2.52353562993606 inhibitor molregno 1829120 COc1c(O)cc2oc(cc2c1CC=C(C)C)c3cc(O)cc(O)c3 1072 10 611219 predicted 4.37637181934038 3.26925952382097 inhibitor molregno 611219 COc1cc(OC)c2C(=CC(=O)Oc2c1)c3cc(OC)c(OC)c(OC)c3 634 2 57060 predicted 4.84016026640342 3.13689200015001 inhibitor molregno 57060 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)Cc4c(O)c(O)c(O)cc24 102 3 690964 predicted 3.05925413943101 5.10845094831331 enhancer molregno 690964 COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3cccc(Br)c3 3039 46 490158 predicted 3.01150033481416 5.25937456073201 enhancer molregno 490158 O[C@@H]1[C@@H](CN[C@@H](COC(=O)c2ccc(Br)cc2)c3ccccc3)NC(=O)[C@@H]1O 3721 2 544920 predicted 3.00343181179205 5.57340133387517 enhancer molregno 544920 Cl.Clc1ccc(cc1Cl)C2CC(N3CCCCC3)c4ccccc24 173 4 119260 predicted 4.34588821623288 3.29714964064222 inhibitor molregno 119260 NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCNc3ccc(Cl)c(Cl)c3 631 2 1759292 predicted 3.03450100444249 5.10827329877142 enhancer molregno 1759292 CC1=CC2=NN(Cc3cc(ccc3Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)N2C=C1Cl 9805 8 85076 predicted 3.05007676228689 5.09665499833469 enhancer molregno 85076 CC(C)C\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13 944 2 2069506 predicted 3.30165886962055 5.26127172293719 enhancer molregno 2069506 Oc1ccc(cc1Cl)C(CC2CCCC2)c3cc4cccnc4[nH]3 11426 2 400404 predicted 3.00762624842678 5.14869750223166 enhancer molregno 400404 COc1cc(cc(OC)c1OC)C2=NN(C(C2)c3ccc(Cl)cc3)C(=O)C 3039 3 1442030 predicted 4.32982464532719 3.90447047064309 inhibitor molregno 1442030 CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1 8818 6 847887 actual 5.265 2.00043451177402 inhibitor molregno 847887 CN1CCN(CC1)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2 1607 18 2085064 predicted 3.28325735351032 4.99542410227117 enhancer molregno 2085064 Nc1cccnc1C(=O)Nc2ccc(N3CC4(CCCC4)CC3=O)c(Cl)c2 11559 2 2082933 predicted 3.00585951939744 4.98892026883463 enhancer molregno 2082933 Clc1cncc(c2ccc3NS(=O)(=O)Cc3c2)c1N4CCC5(CCNC5=O)CC4 11546 2 734993 predicted 4.36215669766924 2.67351020280069 inhibitor molregno 734993 CC(C)(C)c1ccc(cc1)C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O 5120 38 178378 predicted 4.71552731966706 3.27682445675107 inhibitor molregno 178378 CCCc1c(O)c(cc(Cl)c1OC(C(=O)O)c2ccccc2)C(=O)CC 1005 3 1989198 predicted 3.05922818828382 5.95818361465141 enhancer molregno 1989198 OC[C@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c3ccc(Cl)c(Cc4ccc(O)cc4)c3 4391 2 1925312 predicted 3.04600133925666 5.88443905969358 enhancer molregno 1925312 OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c3ccc(Cl)c(Cc4ccc(O)cc4)c3 4391 2 261120 predicted 3.15787415126917 5.16606006424548 enhancer molregno 261120 CN1[C@@H]2CC[C@H]1CN(C2)c3c(F)cc4C(=O)C(=CN(C5CC5)c4c3F)C(=O)O 1162 9 278868 predicted 3.15787415126917 5.38621663786481 enhancer molregno 278868 OC(=O)C1=CN(C2CC2)c3c(F)c(N4CC(C4)N5CCCC5)c(F)cc3C1=O 1162 12 261297 predicted 3.15787415126917 5.52019523680429 enhancer molregno 261297 OC(=O)C1=CN(C2CC2)c3c(F)c(N4CCN5CCC4CC5)c(F)cc3C1=O 1814 10 1981542 predicted 4.47992470617885 3.9651641386946 inhibitor molregno 1981542 Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC5CNCC(C4)O5 10932 2 1981617 predicted 4.4315 2.97537992158228 inhibitor molregno 1981617 Cn1ncc(NC(=O)c2nc(sc2N)c3cccc(n3)C#N)c1N4CC[C@@H](N)CC(F)(F)C4 10933 2 10148 predicted 3.03141933049692 5.93737992837357 enhancer molregno 10148 Fc1ccc(cc1)C(OC2CC3CCC(C2)N3)c4ccc(F)cc4 716 5 1734496 predicted 3.06755333398141 5.55110409085051 enhancer molregno 1734496 CC(C)NC(=O)N1CCc2ccccc2[C@H]1c3ccc(cc3)C(F)(F)F 3688 2 1964246 predicted 3 5.25943064227587 enhancer molregno 1964246 Fc1ccc(CN2CCC(CC2)c3c[nH]c4ccccc34)cc1 1528 2 1412951 predicted 5.12075 4.3514851938629 inhibitor molregno 1412951 CCCc1c(ncn1Cc2ccccc2OC)c3ccc(F)cc3.OC(=O)C(F)(F)F 8688 6 1415402 predicted 5.12075 4.65476818577771 both molregno 1415402 CCCc1c(ncn1Cc2ccccc2OC)c3cccc(F)c3.OC(=O)C(F)(F)F 8688 4 1409376 predicted 5.12075 4.70182991352214 inhibitor molregno 1409376 CCCc1c(ncn1Cc2ccccc2OC)c3ccccc3F.OC(=O)C(F)(F)F 8688 4 294401 predicted 4.36441808333535 2.5406294161509 inhibitor molregno 294401 C[C@H](NC(=O)\C=C\c1ccccc1F)c2ccc3OCCN(C)c3c2 315 2 2094403 predicted 3.39584276462633 5.14533180303959 enhancer molregno 2094403 Nc1ccc(cc1NC(=O)[C@H]2C[C@H]3CC[C@@H](C2)O3)c4ccc(F)cc4 11672 4 772507 actual 3 5.10473535052001 enhancer molregno 772507 COc1ccc(cc1)C2SCC(N2C(=O)C)C(=O)NCc3ccc(F)cc3 6060 2 726069 actual 3 5.30756086282294 enhancer molregno 726069 Cc1ccc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1 5190 5 817415 actual 3 8.99995656838041 enhancer molregno 817415 Cc1ccc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c(C)c1 5190 5 954514 actual 3 5.0871501757189 enhancer molregno 954514 Fc1ccc(cc1)c2cc3nc4CCCCc4c(N5CCOCC5)n3n2 5067 18 1985090 predicted 3 5.47666942668621 enhancer molregno 1985090 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N([C@@H]4C[C@H](C4)OCC(=O)N)C2=O 11121 2 1964596 predicted 4.6530088861279 2.38825490807349 inhibitor molregno 1964596 COc1ncc(Nc2nc3ccc(cn3c2c4nc(C)nc(N)n4)C(C)(C)O)cc1F 10828 9 701587 predicted 5.2405 3.92839418656457 inhibitor molregno 701587 CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1.[O-]S(=O)(=O)c4ccc(Cl)cc4 4530 5 701497 predicted 5.2405 3.92839418656457 inhibitor molregno 701497 CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1.Cc4ccc(cc4)S(=O)(=O)[O-] 4530 5 1038596 predicted 4.47810602492206 2.53914136883718 inhibitor molregno 1038596 CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1 4092 6 1038596 predicted 4.47810602492206 2.53914136883718 inhibitor molregno 1038596 CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1 4092 6 1038596 predicted 4.47810602492206 2.53914136883718 inhibitor molregno 1038596 CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1 4092 6 1045753 predicted 4.47810602492206 2.61296928373485 inhibitor molregno 1045753 CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1 4092 6 1045753 predicted 4.47810602492206 2.61296928373485 inhibitor molregno 1045753 CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1 4092 6 1045753 predicted 4.47810602492206 2.61296928373485 inhibitor molregno 1045753 CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1 4092 6 1206001 predicted 4.47810602492206 2.59227411431374 inhibitor molregno 1206001 CN(C)c1ccc(\C=C\c2cc3ccccc3c[n+]2C)cc1 4092 5 1206001 predicted 4.47810602492206 2.59227411431374 inhibitor molregno 1206001 CN(C)c1ccc(\C=C\c2cc3ccccc3c[n+]2C)cc1 4092 5 1235177 predicted 4.47810602492206 2.5771340407398 inhibitor molregno 1235177 CN(C)c1ccc(\C=C\c2c[n+](C)cc3ccccc23)cc1 4092 3 1369008 predicted 4.4345 3.08635034429961 inhibitor molregno 1369008 CN(C)c1ccc(\C=C\c2cc(o[n+]2C)c3ccccc3)cc1 8658 3 1369008 predicted 4.4345 3.08635034429961 inhibitor molregno 1369008 CN(C)c1ccc(\C=C\c2cc(o[n+]2C)c3ccccc3)cc1 8658 3 941209 predicted 4.46943166324862 3.06664027960637 inhibitor molregno 941209 CN(C)c1ccc(\C=C\C=C\c2sc3ccccc3[n+]2C)cc1.[O-]Cl(=O)(=O)=O 5565 30 35190 predicted 4.38025 2.27032688619308 inhibitor molregno 35190 C(N1CCc2ccccc2C1Cn3ccnc3)c4ccccc4 630 2 527216 predicted 4.62857711584157 3.84483878026795 inhibitor molregno 527216 NC1=NC(C(=O)N1CC2CCC2)(c3ccccc3)c4ccccc4.OC=O 3929 3 313910 predicted 4.30163708290022 3.1612569525287 inhibitor molregno 313910 CN(C)Cc1cccc(c1)c2cc3cccc4C(=O)NCCn2c34 1263 3 313519 predicted 4.30163708290022 2.27338384125132 inhibitor molregno 313519 CN(C)Cc1ccc(cc1)c2cc3cccc4C(=O)NCCn2c34 1263 3 1138794 predicted 3.18559086202262 5.46599254568409 enhancer molregno 1138794 NC(=O)c1cc(cc2c(c[nH]c12)C3CCNCC3)c4ccccc4 7442 3 1025954 actual 6.141 2.00043451177402 inhibitor molregno 1025954 O=S(=O)(Nc1ccc(cc1)N2CCCCC2)c3cccc4cccnc34 4978 8 247124 predicted 3.02693971477949 5.16764776247106 enhancer molregno 247124 CCc1c(CC(=O)N)c2c(NC(=O)O)cccc2n1Cc3ccccc3 473 2 1006811 actual 5.637 2.00043451177402 inhibitor molregno 1006811 C=CCN1C(=O)NC(=O)\C(=C\c2cc3CCCN4CCCc(c2)c34)\C1=O 5291 26 1614740 predicted 4.4275625 4.06171085524636 inhibitor molregno 1614740 COc1ccc(cc1)C2(NC(=N)N(C3CC3)C2=O)c4ccc(OC)cc4 9465 2 755827 actual 3 5.30756086282294 enhancer molregno 755827 CCCNC(=O)COc1ccc(cc1)C2=NN(C)C(=O)c3ccccc23 4692 3 934643 actual 3 8.99995656838041 enhancer molregno 934643 CN(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c2cccc3cccnc23 6506 3 396261 predicted 4.3115 2.00043451177402 inhibitor molregno 396261 CCCCCCSc1ccc(cn1)C(=O)Nc2ccc(cc2C(=O)O)C#N 3001 2 1091881 predicted 4.42940444738588 3.38750800686835 inhibitor molregno 1091881 CC1=NC(=C(C#N)C(/C/1=C(\O)/OCC=C)c2ccc(C)cc2)SCC(=O)N 7358 5 829847 predicted 4.49799184858802 2.94359519562535 inhibitor molregno 829847 CCN(C1CCS(=O)(=O)C1)C(=O)CSc2nc(nc3ccccc23)c4cccs4 5410 4 391114 predicted 4.36613717701214 3.0718926058457 inhibitor molregno 391114 COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(C)cc3)C(=S)N 2961 2 790172 predicted 4.37573749642163 3.31487396525053 inhibitor molregno 790172 CC(C)c1ccc(NC(=O)CSC2=Nc3ccsc3C(=O)N2CCC(=O)O)cc1 6704 3 984145 actual 3 8.99995656838041 enhancer molregno 984145 COc1cc(cc(OC)c1OC)C(=O)Nc2sc3CN(CCc3c2C#N)C(=O)C 6057 11 1404999 predicted 3 5.13243461391529 enhancer molregno 1404999 Cc1cccc(N2CC(CC2=O)C(=O)OCC(=O)Nc3sccc3C(=O)N)c1C 8728 2 328626 predicted 3.07372819186387 5.335423392288 enhancer molregno 328626 Cc1ccc(s1)C(=O)NC[C@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O 2542 2 1570591 predicted 3.06166808333535 5.10123753320487 enhancer molregno 1570591 COc1cc(cc(OC)c1OC)C2=Nc3sc4CCCCc4c3C(=O)N2C(=O)N 9265 3 825523 actual 3 5.907997321486