id_cmp,smiles,bscore,set
IMG185,CC(=O)OCC(COC(=O)C)CCn1cnc2cnc(N)nc12,0.271197,bioactive set
IMG319,CC(C)C1CCC(CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)O,-2.115125,bioactive set
IMG56,CCCc1c(OCCCCc2n[nH]nn2)ccc(C(=O)C)c1O,-1.844357,bioactive set
IMG415,OCCn1c(C)ncc1[N+](=O)[O-],-0.92147,bioactive set
IMG52,O=C(Nc1c(C)cccc1C)C(C)N,1.636038,bioactive set
IMG347,O.Br.COc1ccc2C[C@@H]3N(C)CC[C@]4(CCCC[C@H]34)c2c1,0.491508,bioactive set
IMG51,CN1CCN(CC1)c1c(F)cc2c3c1OC[C@H](C)n3cc(C(=O)O)c2=O,0.806716,bioactive set
IMG357,Br.CN1CCc2cc(Br)c(O)cc2C(C1)c1ccccc1,1.171564,bioactive set
IMG337,Clc1ccc2c(CCc3cccnc3C2=C2CCNCC2)c1,1.283181,bioactive set
IMG424,CN1CCN2C(C1)c1ccccc1Cc1cccnc21,0.088021,bioactive set
IMG15,Cl.O=C1N(CCc2c1c1ccccc1n2C)Cc1nc[nH]c1C,1.06373,bioactive set
IMG93,O.Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1,0.186529,bioactive set
IMG429,O=C(N(C)C)[C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C,-2.995034,bioactive set
IMG235,Cl.O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1C(=O)c3ccccc3C(=O)c1c2O)C(=O)C,77.591043,bioactive set
IMG55,Cl.CNCCCC12CCC(c3ccccc13)c1ccccc21,2.116414,bioactive set
IMG150,Cl.COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,-0.475648,bioactive set
IMG92,Cl.COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0.278203,bioactive set
IMG176,NC(=O)c1ncn2c1nnn(C)c2=O,0.206858,bioactive set
IMG291,C1CNC(C1)c1cccnc1,0.159452,bioactive set
IMG301,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12,-0.006705,bioactive set
IMG370,Cl.Clc1ccc2c(c1)C(=NCc1cnc(C)n21)c1ccccc1F,-0.185798,bioactive set
IMG219,Cl.NCC(=O)NC(C)(Cc1ccccc1)c1ccccc1,-0.456566,bioactive set
IMG352,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C,0.050715,bioactive set
IMG399,OC(=O)c1cc(/N=N\c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,2.336209,bioactive set
IMG196,Cl.Clc1cc2N(C)C(=O)COc2c(c1)C(=O)NC1CN2CCC1CC2,0.481064,bioactive set
IMG19,[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-0.156873,bioactive set
IMG48,Nc1nc(=O)[nH]cc1F,-1.073959,bioactive set
IMG5,Cl.C#CCN(C)[C@H](C)Cc1ccccc1,0.014527,bioactive set
IMG308,OCC(C)O.Oc1ccc(cc1)[C@@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1c[nH]nn1,0.811615,bioactive set
IMG111,NCCOCC1=NC(=C(C(=O)OC)C(/C/1=C(\O)/OCC)c1ccccc1Cl)C,-0.56036,bioactive set
IMG145,Cl.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,1.403393,bioactive set
IMG299,COc1cc(cc(OC)c1O)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12,-1.12562,bioactive set
IMG25,CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(=O)C.OS(=O)(=O)c1ccccc1,-0.461852,bioactive set
IMG285,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12CC,-1.178828,bioactive set
IMG256,Br.N#Cc1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1,-0.337772,bioactive set
IMG206,Cl.OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(OC)cccc2C1=O,12.386888,bioactive set
IMG73,[Br-].O=C(OC1CC[N+](C)(C)C1)C(O)(C1CCCC1)c1ccccc1,-0.416767,bioactive set
IMG264,Cl.O=C1NC(=O)C(S1)Cc1ccc(OCCN(C)c2ccccn2)cc1,0.006662,bioactive set
IMG232,O.O=CNc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.OC(=O)\C=C/C(=O)O,3.301775,bioactive set
IMG435,CCOc1cc(N)c(Cl)cc1C(=O)NCC1OCCN(C1)Cc1ccc(F)cc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.091588,bioactive set
IMG262,CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)c1ccccc1C(=O)O)c1nc2ccccc2n1C,0.037091,bioactive set
IMG368,NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,0.982543,bioactive set
IMG215,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,-0.572136,bioactive set
IMG54,O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1CCN(Cc2cccnc2)C[C@H]1C(=O)NC(C)(C)C.OS(=O)(=O)O,-0.196543,bioactive set
IMG87,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,-0.409418,bioactive set
IMG11,CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1.CS(=O)(=O)O,-0.033824,bioactive set
IMG86,O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC(C)C,-0.82958,bioactive set
IMG123,Cl.CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12,-0.430091,bioactive set
IMG201,[Na+].COCc1c(c2ccc(F)cc2)c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(nc1C(C)C)C(C)C,-0.006662,bioactive set
IMG156,Cl.CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)c1ccccc1,0.119696,bioactive set
IMG366,O=CC1=C(O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C1,-1.161163,bioactive set
IMG146,OC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.375851,bioactive set
IMG321,Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O,-0.794467,bioactive set
IMG292,CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)OC1,-1.579951,bioactive set
IMG439,Cl.OCCN(CCCc1ccc(cc1)[N+](=O)[O-])CCNc1cc(=O)n(C)c(=O)n1C,0.680572,bioactive set
IMG58,O.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-0.280954,bioactive set
IMG184,O=CC[C@H]1C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@](C)(C2)OC(=O)CC(C)C)[C@H](N(C)C)[C@H]1O,-0.453944,bioactive set
IMG95,Cl.Nc1c2CCCCc2nc2ccccc12,-0.013366,bioactive set
IMG170,CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,0.49125,bioactive set
IMG293,Cl.CN(C)CCOC(c1ccccc1)c1ccccc1,-1.122826,bioactive set
IMG383,O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C,-1.188068,bioactive set
IMG38,Cl.CN(C)CC/C=C1\c2ccccc2OCc2ccccc/12,-1.140705,bioactive set
IMG68,Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1,-0.916097,bioactive set
IMG41,O.CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC,-1.746623,bioactive set
IMG286,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,-1.289842,bioactive set
IMG61,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc23)CC1,0.247129,bioactive set
IMG281,Clc1cccc(c1)C(=O)C(C)NC(C)(C)C,-0.682721,bioactive set
IMG379,O.Cl.c1cnc(nc1)N1CCN(CC1)Cc1ccc2OCOc2c1,1.078042,bioactive set
IMG252,O.Cl.Clc1ccc(cc1)C1(CCC1)C(CC(C)C)N(C)C,-1.760849,bioactive set
IMG239,[Na+].CCC(=O)[N-]S(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1,-0.213606,bioactive set
IMG186,OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,-1.557516,bioactive set
IMG241,c1ccc(cc1)c1ccc(cc1)C(c1ccccc1)n1ccnc1,-1.218196,bioactive set
IMG182,COc1cc(/C=C\C(=O)Nc2ccccc2C(=O)O)ccc1OC,-0.829237,bioactive set
IMG238,O[C@H]1C[C@H](O)C(=C)/C(=C/C=C2/CCC[C@]3(C)[C@H](CC[C@@H]/23)[C@H](C)CCCC(C)(C)O)\C1,-0.564916,bioactive set
IMG334,Cl.CCCN[C@H]1CCc2nc(N)sc2C1,-0.129711,bioactive set
IMG70,CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(N2CCOCC2)c(F)c1,2.549857,bioactive set
IMG333,O=C1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]23)N1,-0.430048,bioactive set
IMG134,Cl.FC(F)(F)c1cccc(c1)N1CCNCC1,-0.453127,bioactive set
IMG443,CO\C(=C1/C(=NC(=C(C(=O)OCC(C)C)C/1c1ccccc1[N+](=O)[O-])C)C)\O,-1.004763,bioactive set
IMG414,Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(=O)[nH]c2ccccc12,1.085993,bioactive set
IMG199,[Na+].OC(=O)[C@@H](N)CSCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)/C(=O)[O-],-1.647557,bioactive set
IMG109,CC(=O)Oc1ccccc1C(=O)Nc1ncc(s1)[N+](=O)[O-],0.256671,bioactive set
IMG433,Cl.COc1c(N2C[C@H]3NCCC[C@H]3C2)c(F)cc2c(=O)c(cn(C3CC3)c12)C(=O)O,1.52584,bioactive set
IMG341,CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,0.557094,bioactive set
IMG164,Cl.C[C@@]12C[C@H]3C[C@@](C)(C1)C[C@](N)(C3)C2,-2.723278,bioactive set
IMG223,O.Cl.OC[C@H]1O[C@H]([C@@H](O)C1O)n1cnc2c(ncnc12)N[C@H]1CCC[C@@H]1O,0.242144,bioactive set
IMG340,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1,1.736179,bioactive set
IMG261,NS(=O)(=O)OC[C@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]2OC(C)(C)O1,-1.067684,bioactive set
IMG441,Cl.O=C1[C@@H]2CCCC[C@@H]2C(=O)N1CCCCN1CCN(CC1)c1nsc2ccccc12,-0.418314,bioactive set
IMG378,CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C.O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C)C(C)(C)O,-0.186529,bioactive set
IMG304,N#Cc1ccc(cc1)C(c1ccc(C#N)cc1)n1cncn1,-0.023295,bioactive set
IMG348,CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12.OC(=O)CCC(=O)O,-0.233634,bioactive set
IMG44,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O,0.257616,bioactive set
IMG94,[Br-].CC(=O)O[C@H]1C[C@@H]2CCC3[C@H](CCC4(C)[C@H]3CC(C4OC(=O)C)[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1,-0.062234,bioactive set
IMG310,Cl.CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O,0.030687,bioactive set
IMG303,CCO\C(=C1/C(=NC(=C(C(=O)OCC)C/1c1ccccc1/C=C\C(=O)OC(C)(C)C)C)C)\O,-1.869414,bioactive set
IMG356,O.Cl.COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,-0.257745,bioactive set
IMG338,O=S(Cc1nccc(OCC(F)(F)F)c1C)c1nc2ccccc2[nH]1,2.318459,bioactive set
IMG430,[Na+].Clc1ccc2ccc(/C=C\c3cccc(c3)[C@@H](CCc3ccccc3C(C)(C)O)SCC3(CC3)CC(=O)[O-])nc2c1,0.578841,bioactive set
IMG437,O=C1CN=C(c2ccccc2)c2cc(ccc2N1)[N+](=O)[O-],0.074225,bioactive set
IMG16,COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C,0.73421,bioactive set
IMG245,CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(=O)O,6.967023,bioactive set
IMG203,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,-0.067004,bioactive set
IMG265,O[C@@H]1CCCCCc2cc(O)cc(O)c2C(=O)OC(C)CCC1,-0.545489,bioactive set
IMG178,ClCOC(=O)[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)OC(=O)OCC,58.225656,bioactive set
IMG253,Cl.OC(=O)\C=C/c1ccc(cc1)Cn1ccnc1,-0.155025,bioactive set
IMG158,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O,1.636081,bioactive set
IMG434,Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,0.883347,bioactive set
IMG131,O.O=C(Nc1ccccn1)C1=C(O)c2ccccc2S(=O)(=O)N1C,-1.1138,bioactive set
IMG200,O=C1OCC2=C1CC[C@@]1(C)[C@H]2C[C@@H]2O[C@]32[C@H](O)[C@]2(O[C@H]2[C@@H]2O[C@]132)C(C)C,-3.154959,bioactive set
IMG7,OC(=O)COCCN1CCN(CC1)[C@H](c1ccccc1)c1ccc(Cl)cc1,0.37353,bioactive set
IMG229,O[C@H]1C[C@H](O)C(=C)/C(=C/C=C2/CCC[C@]3(C)[C@H](CC[C@@H]/23)[C@H](C)\C=C\[C@@H](O)C2CC2)\C1,-1.865374,bioactive set
IMG114,[O-][N+](=O)OCCNC(=O)c1cccnc1,-2.596404,bioactive set
IMG42,O=C1N(C)CC(=O)N2[C@@H]1Cc1c([nH]c3ccccc13)[C@H]2c1ccc2OCOc2c1,0.637593,bioactive set
IMG67,CN(CCOc1ccc(cc1)NS(=O)(=O)C)CCc1ccc(cc1)NS(=O)(=O)C,-1.092139,bioactive set
IMG365,COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1,0.091588,bioactive set
IMG216,Clc1ccc(cc1)Cn1c2ccc(cc2c(SC(C)(C)C)c1CC(C)(C)C(=O)O)C(C)C,-1.445211,bioactive set
IMG402,Cl.COc1ccccc1OCC(O)CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C,-0.443156,bioactive set
IMG27,Clc1ccc2N=C(C)NS(=O)(=O)c2c1,0.342328,bioactive set
IMG126,ClC(Cl)C(=O)O,-0.792189,bioactive set
IMG395,COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2[Mg]n1c(nc2cc(OC)ccc12)S(=O)Cc1ncc(C)c(OC)c1C,0.599772,bioactive set
IMG330,Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2ccccn2c1=O,2.539285,bioactive set
IMG139,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1,0.033996,bioactive set
IMG300,CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,-0.030429,bioactive set
IMG436,CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O,1.238998,bioactive set
IMG151,O.Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,0.40555,bioactive set
IMG307,[Br-].NC(=O)C(CC[N+]1(C)CCCCC1)(c1ccccc1)c1ccccc1,2.25889,bioactive set
IMG349,O=C(OCc1ccccc1)CNC(=O)C(CSC(=O)C)Cc1ccccc1,-0.998144,bioactive set
IMG47,CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1,0.373315,bioactive set
IMG417,O=C1SC[C@H](N1)C(=O)O,-0.422913,bioactive set
IMG177,Cl.O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C,-0.259679,bioactive set
IMG335,Cl.O=C(NCCCOc1cccc(CN2CCCCC2)c1)COC(=O)C,0.106115,bioactive set
IMG89,O.Cl.Oc1ccc2CC3N(CC[C@]45c2c1O[C@H]4c1[nH]c2ccccc2c1C[C@@]35O)CC1CC1,-0.049168,bioactive set
IMG180,Cl.Clc1ccc(cc1)C(=O)CN(C)CCCN1c2ccccc2CCc2ccccc12,0.077233,bioactive set
IMG380,O.Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1,-1.162711,bioactive set
IMG173,[K+].CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)c1ccccc1c1[n-]nnn1,-0.353846,bioactive set
IMG130,C/N=C(\N)/NCCC[C@H](N)C(=O)O.CC(=O)O,0.851543,bioactive set
IMG233,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)\C(=N\OC)/c3csc(N)n3)[C@H]2SC1,0.724067,bioactive set
IMG289,CCN(CC)C(=S)SSC(=S)N(CC)CC,-0.18683,bioactive set
IMG71,Cl.OC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1,1.68439,bioactive set
IMG62,O.OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)O,0.570546,bioactive set
IMG168,O=C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C1,-0.333173,bioactive set
IMG381,O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,-0.386424,bioactive set
IMG169,Cl.Nc1nc(O)c2ncn(COCCOC(=O)[C@@H](N)C(C)C)c2n1,-0.05785,bioactive set
IMG18,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cncc1,-0.654054,bioactive set
IMG117,C/C=C/C(=O)N(CC)c1ccccc1C,0.000473,bioactive set
IMG40,O.Cl.CN(C)CCCSc1ccccc1NC(=O)/C=C\c1ccccc1,0.168864,bioactive set
IMG287,Cc1ccc(O)c(c1)[C@H](CCN(C(C)C)C(C)C)c1ccccc1.OC(=O)C(O)C(O)C(=O)O,0.449603,bioactive set
IMG39,COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F.OC(=O)\C=C\C(=O)O,-0.809595,bioactive set
IMG149,O=C1[C@@H](\N=C\N2CCCCCC2)[C@H]2SC(C)(C)[C@H](C(=O)O)N12,3.287936,bioactive set
IMG412,CC(=O)NCCCCCCNC(=O)C,0.088494,bioactive set
IMG209,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,-1.209042,bioactive set
IMG138,Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,-1.11509,bioactive set
IMG72,OC(=O)CCC(=O)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,2.454315,bioactive set
IMG28,Br.COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24,2.247586,bioactive set
IMG391,OC(CNC(C)C)COc1ccc(COCCOC(C)C)cc1.OC(=O)\C=C/C(=O)O,-0.106201,bioactive set
IMG314,CN1CCN(CC1)c1c(F)cc2c3n(CCSc13)cc(C(=O)O)c2=O,-1.570538,bioactive set
IMG322,COc1cc(Cc2cnc(N)nc2N)c(C)cc1OC,0.796272,bioactive set
IMG159,Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1,-1.925674,bioactive set
IMG172,COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1,1.983523,bioactive set
IMG13,CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]3(CC)C=CCN4CC[C@]21[C@H]34.OC(=O)C(O)C(O)C(=O)O,3.251103,bioactive set
IMG108,COc1cc(ccc1OC)c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1,-1.489222,bioactive set
IMG375,OCC(CO)CCn1cnc2c(O)nc(N)nc12,-0.391796,bioactive set
IMG396,CC[C@@H](C(=O)N)N1CCCC1=O,1.451744,bioactive set
IMG2,NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.CS(=O)(=O)O,-0.516951,bioactive set
IMG166,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,-0.480075,bioactive set
IMG226,Cl.CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,-0.39257,bioactive set
IMG442,OC(=O)\C=C\C(=O)O.Nc1nc(N)nc(n1)c1cc(Cl)ccc1Cl,-0.85627,bioactive set
IMG271,C/C=C1/[C@H]2C=C(C)C[C@]/1(N)c1ccc(O)nc1C2,-1.939814,bioactive set
IMG279,[I-].C[N+]1(C)CCN(CC1)c1ccccc1,0.006705,bioactive set
IMG124,Cl.CNNCc1ccc(cc1)C(=O)NC(C)C,1.411989,bioactive set
IMG191,Cl.OC(CNC(C)C)COc1ccc(CCOCC2CC2)cc1,-0.267114,bioactive set
IMG354,Cl.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,0.447239,bioactive set
IMG4,Cl.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c1c[nH]c2ccccc12,48.679679,bioactive set
IMG326,[Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C,55.626631,bioactive set
IMG316,[O-][N+](=O)O.Clc1ccc(CO/N=C(/Cn2cncc2)\c2ccc(Cl)cc2Cl)c(Cl)c1,0.473972,bioactive set
IMG438,CC(O)Cn1c(C)ncc1[N+](=O)[O-],-0.680057,bioactive set
IMG411,CCN(CC)CC(=O)Nc1c(C)cccc1C,-1.465541,bioactive set
IMG105,Clc1ccc2NC(=O)O[C@@](C#CC3CC3)(c2c1)C(F)(F)F,0.305323,bioactive set
IMG198,Cc1ccnc2c1[nH]c(=O)c1cccnc1n2C1CC1,-1.442289,bioactive set
IMG6,O=C1C=C[C@@]2(C)C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,2.346653,bioactive set
IMG426,Cl.CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1,-1.13731,bioactive set
IMG88,O.NC(=O)OCC(COC(=O)N)c1ccccc1,-0.520905,bioactive set
IMG260,Cl.CCc1ccc(CCOc2ccc(cc2)CC2SC(=O)NC2=O)nc1,-0.261742,bioactive set
IMG221,Br.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,-1.716839,bioactive set
IMG343,COc1cc2CC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)C(Cc3ccc(OC)c(OC)c3)c2cc1OC.[O-]S(=O)(=O)c1ccccc1,-0.697721,bioactive set
IMG163,NC(=O)OCCCc1ccccc1,0.598998,bioactive set
IMG218,CCN(CC)CC1CCCCN1CC(=O)n1c2ccccc2c(=O)[nH]c2cccnc12,-0.410879,bioactive set
IMG251,[Na+].COc1c(OC)ccnc1CS(=O)c1[n-]c2ccc(OC(F)F)cc2n1,-0.739454,bioactive set
IMG295,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,-0.057807,bioactive set
IMG103,OC(=O)CCc1nc(c2ccccc2)c(o1)c1ccccc1,1.301963,bioactive set
IMG46,O=C1CN=C(c2ccccc2)c2cc(ccc2N1C)[N+](=O)[O-],-1.914155,bioactive set
IMG398,Cl.COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,-0.088494,bioactive set
IMG388,N#Cc1cc(c2ccncc2)c(C)[nH]c1=O,-0.000473,bioactive set
IMG104,Cl.CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,0.049168,bioactive set
IMG374,CCCCC(=O)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)[C@@H](C(C)C)C(=O)O,-2.015929,bioactive set
IMG122,O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)C1,-2.296668,bioactive set
IMG257,Cl.O=C1NC2=Nc3ccc(Cl)c(Cl)c3CN2C1,-0.351095,bioactive set
IMG74,CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F.OC(=O)\C=C\C(=O)O,0.395836,bioactive set
IMG162,CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C,-0.067864,bioactive set
IMG309,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,-1.855575,bioactive set
IMG248,OCC(N)(CO)CO.O=C(c1ccccc1)c1ccc2C(CCn12)C(=O)O,1.27682,bioactive set
IMG263,Cc1onc(c2ccccc2)c1c1ccc(cc1)S(=O)(=O)N,-0.224436,bioactive set
IMG243,OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12.OC(=O)\C=C/C(=O)O,-0.256671,bioactive set
IMG431,[Na+].CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H]12,0.308331,bioactive set
IMG187,ON(C(=O)N)C(C)c1cc2ccccc2s1,-0.651003,bioactive set
IMG202,CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C,-0.713623,bioactive set
IMG107,Oc1ccc(cc1)C1CNCCc2c1cc(O)c(O)c2Cl.CS(=O)(=O)O,2.115856,bioactive set
IMG297,Nc1ccc(O)c(c1)C(=O)O,0.323933,bioactive set
IMG228,Oc1cc2O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C(=O)c2c(O)c1,-1.257393,bioactive set
IMG242,OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O,-0.263074,bioactive set
IMG136,Cl.Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1,-1.299814,bioactive set
IMG174,CCCc1nc(c(C(=O)O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(C)(C)O,0.917387,bioactive set
IMG382,Cl.Nc1nc2ccc(cc2s1)OC(F)(F)F,-0.538355,bioactive set
IMG171,CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC,-0.764037,bioactive set
IMG60,O.Oc1ccc(cc1)C(O)C(C)N1CCC(CC1)Cc1ccccc1.OC(=O)C(O)C(O)C(=O)O,2.844822,bioactive set
IMG65,Oc1ccc(cc1)[C@@H]1[C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1,-0.037091,bioactive set
IMG246,[Na+].O=C1CCCC1Cc1ccc(cc1)C(C)C(=O)[O-],1.611497,bioactive set
IMG236,CCC(C)n1ncn(c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(O3)(Cn3cncn3)c3ccc(Cl)cc3Cl)cc2)c1=O,-2.053665,bioactive set
IMG318,O=C1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(OC(=O)C)C(=O)C)[C@@H]3C=C(C)C2=C1,3.191749,bioactive set
IMG376,OC(=O)\C=C\C(=O)O.Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1,-1.114574,bioactive set
IMG413,OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(N)nc1=O,-0.622809,bioactive set
IMG249,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c1c(nc5cc(C)ccn15)c4c3C2=O,0.223835,bioactive set
IMG367,Cl.COc1nc(C)nc(Cl)c1NC1=NCCN1,0.423386,bioactive set
IMG34,Cl.O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccccc1,0.741388,bioactive set
IMG113,NC1=NC(=O)C(O1)c1ccccc1,-0.855798,bioactive set
IMG213,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,-0.033996,bioactive set
IMG255,O.Cl.CCc1c2cc(ccc2nc2c1Cn1c2cc2c(COC(=O)[C@]2(O)CC)c1=O)OC(=O)N1CCC(CC1)N1CCCCC1,-0.80259,bioactive set
IMG10,O=CN1c2cc(OC)c(cc2[C@]23CCN4CC=C[C@](CC)([C@@H]24)[C@@H](OC(=O)C)[C@](O)(C(=O)OC)[C@H]13)[C@]1(C[C@H]2CN(CCc3c4ccccc4[nH]c13)C[C@](O)(CC)C2)C(=O)OC.OS(=O)(=O)O,5.572054,bioactive set
IMG369,Cl.NC1CCN(CC1)c1cccc(Cl)n1,-0.014527,bioactive set
IMG312,OC(=O)Cc1ccc(cc1)NC(=O)C,0.254436,bioactive set
IMG420,Cn1ccc(=O)c(O)c1C,0.694283,bioactive set
IMG361,O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O,-0.574887,bioactive set
IMG320,OC[C@H]1O[C@@H](Oc2cc(\C=C/c3ccc(O)cc3)cc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,0.267114,bioactive set
IMG91,CCCN[C@H]1CCc2nc(N)sc2C1,0.185798,bioactive set
IMG183,CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N.CS(=O)(=O)O,-0.339276,bioactive set
IMG137,Cl.CN(C)CCN(Cc1ccccc1)c1ccccn1,0.013366,bioactive set
IMG234,C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](\C(=C\[C@@H]2CC[C@@H](O)[C@H](OC)C2)\C)[C@H](C)[C@@H](O)CC1=O,5.975283,bioactive set
IMG35,Clc1ccc2nc(N)n3nc(nc3c2c1)c1ccco1,-0.839681,bioactive set
IMG288,C=CCc1ccc(O)c(c1)c1ccc(O)c(CC=C)c1,-0.206858,bioactive set
IMG21,Nc1c2CCCCc2nc2CCCc12,-0.430306,bioactive set
IMG282,Nc1nnc(c(N)n1)c1cccc(Cl)c1Cl,-0.303904,bioactive set
IMG160,Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)c1,1.368494,bioactive set
IMG384,OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)Cl,39.856436,bioactive set
IMG419,N[C@@H]1CONC1=O,-0.761889,bioactive set
IMG148,Cc1ccc(cc1)S(=O)(=O)O.NC1CCN(C1)c1nc2n(cc(C(=O)O)c(=O)c2cc1F)c1ccc(F)cc1F,-0.361238,bioactive set
IMG290,O=C1C(=C1c1ccccc1)c1ccccc1,3.028815,bioactive set
IMG175,CCCCCCCCCCC[C@H](OC(=O)[C@@H](NC=O)CC(C)C)C[C@@H]1OC(=O)[C@H]1CCCCCC,0.023295,bioactive set
IMG112,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc12,-1.470741,bioactive set
IMG140,O.OC[C@@H]1C[C@H](O)[C@@H](O1)n1cnc2c(N)ncnc12,-0.387198,bioactive set
IMG406,[Na+].O=C1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)OS(=O)(=O)[O-],-0.979749,bioactive set
IMG17,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,0.165039,bioactive set
IMG50,O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,-0.576004,bioactive set
IMG141,O.Br.OC[C@@H](C(=O)OC1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)N2C)c1ccccc1,1.392691,bioactive set
IMG363,Oc1cc2O[C@H](c3ccc(O)c(O)c3)[C@H](O)C(=O)c2c(O)c1,-0.098766,bioactive set
IMG24,Cl.O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1,-1.00747,bioactive set
IMG358,CC[C@@H]1C=CC=CC[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@@H](C)[C@@H](CC1)O[C@@]1(CC[C@@H](C)[C@@H](C[C@H](C)O)O1)[C@@H]2C,0.880425,bioactive set
IMG66,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(/C=N\N1CCN(CC1)C1CCCC1)c(O)c4c3C2=O,-1.1034,bioactive set
IMG360,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc21,-0.157948,bioactive set
IMG23,COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1,-0.429274,bioactive set
IMG284,Cl.NCC1CCC(CC1)C(=O)Oc1ccc(CCC(=O)O)cc1,-0.794166,bioactive set
IMG36,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,-0.304979,bioactive set
IMG115,OCCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC,-0.212058,bioactive set
IMG154,O=C1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C(=O)C,-1.004505,bioactive set
IMG45,O=C1Cc2ccccc2N(C(=O)N)c2ccccc12,1.423206,bioactive set
IMG144,CO\C(=C1/C(=NC(=C(C(=O)OC)C/1c1ccccc1[N+](=O)[O-])C)C)\O,-0.676532,bioactive set
IMG222,Clc1ccc(cc1)C1(CCC1)C(CC(C)C)N(C)C,3.308007,bioactive set
IMG390,COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,0.52847,bioactive set
IMG244,N#Cc1ccc2c(CO[C@@]2(CCCN(C)C)c2ccc(F)cc2)c1.OC(=O)C(=O)O,2.268259,bioactive set
IMG294,Oc1ccc2C[C@@H]3N(C)CC[C@]4(CCCC[C@H]34)c2c1.OC(=O)C(O)C(O)C(=O)O,-0.869938,bioactive set
IMG231,Cl.CO\C(=C1/C(=NC(=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]/1c1cccc(c1)[N+](=O)[O-])C)C)\O,0.098465,bioactive set
IMG315,Cl.CC(C)NCC(O)c1ccc(cc1)NS(=O)(=O)C,-1.111523,bioactive set
IMG167,COc1c(OC)cc(cc1OC)C(=O)OCC(CC)(N(C)C)c1ccccc1.OC(=O)\C=C\C(=O)O,0.05785,bioactive set
IMG400,CCO\C(=C1/C(=NC(=C(C(=O)OC)C/1c1cccc(c1)[N+](=O)[O-])C)C)\O,-0.879522,bioactive set
IMG165,OC(=O)c1cn2[C@@H](C)COc3c2c(cc(F)c3C2(N)CC2)c1=O,1.797983,bioactive set
IMG85,Oc1cc(O)c2c(c1)oc(c1ccc(O)c(O)c1)c(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c2=O,-0.578325,bioactive set
IMG428,Cl.CC[C@@]1(O)C(=O)OCc2c(=O)n3Cc4cc5c(ccc(O)c5CN(C)C)nc4c3cc12,1.265215,bioactive set
IMG224,N=C(SCCCc1c[nH]cn1)NCc1ccc(Cl)cc1,0.690329,bioactive set
IMG64,CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(c1)Nc1nccc(n1)c1cccnc1.CS(=O)(=O)O,-0.050973,bioactive set
IMG317,Cl.Clc1cccc(c1)C(=O)C(C)NC(C)(C)C,3.006165,bioactive set
IMG14,O=C(OCc1cncs1)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C,-1.688559,bioactive set
IMG425,COc1ccccc1N1CCN(CC1)CC(O)COc1cccc2ccccc12,-0.619499,bioactive set
IMG313,Cl.COc1ccc(CN2CCN(CC2)C(c2ccc(F)cc2)c2ccc(F)cc2)c(OC)c1OC,0.505347,bioactive set
IMG339,Cc1ccc(cc1)c1nc2ccc(C)cn2c1CC(=O)N(C)C.OC(=O)C(O)C(O)C(=O)O,1.750448,bioactive set
IMG409,CSC[C@H]1CN(CCC)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,0.030429,bioactive set
IMG188,CC(COc1ccccc1Cc1ccccc1)N1CCCCC1.OP(=O)(O)O,0.270897,bioactive set
IMG254,Clc1ccc2NC(=O)C(O)N=C(c3ccccc3Cl)c2c1,-0.988689,bioactive set
IMG397,Cl.CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1,-0.672965,bioactive set
IMG247,Fc1ccc2c(onc2C2CCN(CC2)CCc2c(C)nc3CCCCn3c2=O)c1,-0.23776,bioactive set
IMG3,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1.OC(=O)CCC(=O)O,1.666467,bioactive set
IMG427,CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12,0.118966,bioactive set
IMG385,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.OC(=O)c1ccccc1,-0.937845,bioactive set
IMG364,OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,-0.344477,bioactive set
IMG377,CNC(=O)Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1.OS(=O)(=O)O,-0.489832,bioactive set
IMG119,O=c1[nH]c(=O)n(cc1F)C1CCCO1,-0.538398,bioactive set
IMG205,Cl.Clc1ccccc1CN1CCc2sccc2C1,1.424968,bioactive set
IMG387,N#Cc1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F,0.616104,bioactive set
IMG258,COc1cc(/C=C\c2ccc(O)cc2)cc(OC)c1,0.27167,bioactive set
IMG389,OC(=O)\C=C\C(=O)O.O=C1SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C(=O)N1,1.729646,bioactive set
IMG332,Cl.COc1cc(ccc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1,-1.194988,bioactive set
IMG359,Cl.OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(OC)cccc2C1=O,3.053528,bioactive set
IMG125,Cc1cccc(c1)Nc1ccncc1S(=O)(=O)NC(=O)NC(C)C,-1.690235,bioactive set
IMG192,COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.OC(=O)\C=C/C(=O)O,-2.137044,bioactive set
IMG353,NCCc1ccccn1,-2.743435,bioactive set
IMG214,Cl.Clc1cccc(Cl)c1NC1=NCCN1,1.679103,bioactive set
IMG8,Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,2.40678,bioactive set
IMG69,Cl.COc1cc2c(CC(CC3CCN(CC3)Cc3ccccc3)C2=O)cc1OC,-1.760634,bioactive set
IMG53,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c1=NC5(CCN(CC5)CC(C)C)N=c1c4c3C2=O,-0.111015,bioactive set
IMG418,Fc1cnc(O)nc1,-1.136579,bioactive set
IMG440,CC(C)Oc1ccc2c(occ(c3ccccc3)c2=O)c1,6.736742,bioactive set
IMG371,CO\C(=C1/C(=NC(=C(C(=O)OC(C)C)C/1c1cccc2nonc12)C)C)\O,1.482388,bioactive set
IMG120,COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,-1.791063,bioactive set
IMG259,CCCCC/N=C(\N)/N/N=C/c1c[nH]c2ccc(OC)cc12.OC(=O)\C=C\C(=O)O,2.089509,bioactive set
IMG230,OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12,-0.501479,bioactive set
IMG100,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C,-0.691919,bioactive set
IMG49,O=C1CCc2ccc(OCCCCN3CCN(CC3)c3cccc(Cl)c3Cl)cc2N1,-0.715428,bioactive set
IMG373,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,20.421595,bioactive set
IMG194,O.Cl.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=S)[nH]c2ccccc2c1=O,-1.150247,bioactive set
IMG26,ClCC(O)Cn1c(C)ncc1[N+](=O)[O-],-1.404553,bioactive set
IMG157,NNCCc1ccccc1.OS(=O)(=O)O,1.152954,bioactive set
IMG59,Cl.CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,0.391496,bioactive set
IMG179,Fc1ccc(cc1)[C@@H]1CCN(C)C[C@H]1COc1ccc2OCOc2c1,-0.560059,bioactive set
IMG336,CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCCCC1,-1.938782,bioactive set
IMG106,Fc1ccc(c(F)c1)[C@@](O)(Cn1cncn1)[C@@H](C)c1ncncc1F,1.946948,bioactive set
IMG311,Cl.CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,-0.088021,bioactive set
IMG212,O=c1c2ccccc2[se]n1c1ccccc1,0.226929,bioactive set
IMG181,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,0.81948,bioactive set
IMG401,Clc1ccc2N(C)C(=O)CN=C(c3ccccc3)c2c1,-1.48183,bioactive set
IMG432,O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C.CS(=O)(=O)O,-0.21266,bioactive set
IMG416,CC(=O)CCCCn1c(=O)c2n(C)cnc2n(C)c1=O,-0.828549,bioactive set
IMG110,NC(=NCCC[C@H](NS(=O)(=O)c1cccc2CC(C)CNc12)C(=O)N1CC[C@@H](C)C[C@@H]1C(=O)O)N,0.310824,bioactive set
IMG90,O=C1CC[C@@H](c2cccnc2)N1C,-0.518885,bioactive set
IMG152,O=C1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,0.057807,bioactive set
IMG153,CN1CCC(=C2c3ccccc3CCc3sccc23)CC1.OC(=O)\C=C\C(=O)O,-0.501006,bioactive set
IMG386,Clc1ccc(cc1)C(=O)NCCN1CCOCC1,0.490003,bioactive set
IMG20,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)\C=C\C(=O)O,-0.715428,bioactive set
IMG283,Clc1ccc2c(c1)C(=NCc1nnc(C)n21)c1ccccc1,-0.412985,bioactive set
IMG22,Cl.CNCCCCOc1ccccc1Cc1ccccc1,-1.300845,bioactive set
IMG143,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,-0.668022,bioactive set
IMG57,Clc1ccc(c(Cl)c1)[C@]1(OC[C@H](COc2ccc(cc2)N2CCN(CC2)C(=O)C)O1)Cn1cncc1,0.960537,bioactive set
IMG147,COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1ccc(F)cc1,0.584944,bioactive set
IMG118,COc1cc2N(C)[C@H]3[C@@](O)(C(=O)N)[C@H](O)[C@]4(CC)C=CCN5CC[C@@]3(c2cc1[C@]1(C[C@@H]2CN(CCc3c6ccccc6[nH]c13)C[C@](O)(CC)C2)C(=O)OC)[C@H]45.OS(=O)(=O)O,1.061925,bioactive set
IMG346,Cl.Oc1ccc2C[C@H]3N(CC[C@@]45C(Oc1c24)C(O)CC[C@@]35O)CC1CCC1,-0.495161,bioactive set
IMG129,Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c3ccc(Cl)cc3)c2c/c\1=N\C(C)C,-0.031461,bioactive set
IMG142,OC(=O)C(C)c1ccc(c2ccccc2)c(F)c1,-0.118966,bioactive set
IMG362,N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C,-1.212093,bioactive set
IMG161,NC(=Nc1scc(CSCCC(=N)NS(=O)(=O)N)n1)N,0.58056,bioactive set
IMG43,COc1cc(cc(OC)c1OC)C(=O)NC1CCCNC1,-0.030687,bioactive set
IMG37,OCc1cc(ccc1O)C(O)CNC(C)(C)C.OS(=O)(=O)O,0.456265,bioactive set
IMG116,CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N,1.675751,bioactive set
IMG1317,Clc1ccc(O)c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-],-0.335465,bioactive set
IMG862,Fc1ccc(c(F)c1)c1ccc(O)c(c1)C(=O)O,-0.896533,bioactive set
IMG128,OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,5.808401,bioactive set
IMG325,OCc1cccnc1,0.014354,bioactive set
IMG865,COc1cc(C)nc(n1)n1nc(C)cc1OC,2.861928,bioactive set
IMG33,[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C(=O)[O-],0.222212,bioactive set
IMG868,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-],-0.070152,bioactive set
IMG237,OC[C@H](Cc1ccc(O)c(OC)c1)[C@H](CO)Cc1ccc(O)c(OC)c1,-1.421018,bioactive set
IMG1330,COC(=O)Nc1nc2cc(ccc2[nH]1)SC(C)C,3.375976,bioactive set
IMG250,C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,-0.200812,bioactive set
IMG856,Cl.COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1,-0.242481,bioactive set
IMG327,CNCC(O)c1ccc(O)cc1,1.523307,bioactive set
IMG866,OCC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,3.315318,bioactive set
IMG994,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]12C,1.008807,bioactive set
IMG195,O.Cl.Oc1cc2CC[C@H]3NCc4ccccc4[C@@H]3c2cc1O,-1.052963,bioactive set
IMG993,CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC,1.703548,bioactive set
IMG1,O.Cl.C[C@H]1N[C@@H](C)CN(CCCn2c3ccccc3c3ccccc23)C1,-0.349179,bioactive set
IMG996,Cl.CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,0.008515,bioactive set
IMG63,CN1CCC(=C2c3ccccc3CC(=O)c3sccc23)CC1.OC(=O)\C=C/C(=O)O,0.915522,bioactive set
IMG673,NNCCc1ccccc1.OS(=O)(=O)O,-0.568151,bioactive set
IMG610,OC(CNC(C)C)COc1cccc2[nH]ccc12,-1.523006,bioactive set
IMG1018,Cl.N/N=C1\N=NC=C2C=CC=CC\12,0.105341,bioactive set
IMG797,COC(=O)Nc1[nH]c2ccc(Sc3ccccc3)cc2n1,2.151137,bioactive set
IMG563,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,18.171484,bioactive set
IMG1138,Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,-1.342011,bioactive set
IMG329,COCCO\C(=C1/C(=NC(=C(C(=O)OC(C)C)C/1c1cccc(c1)[N+](=O)[O-])C)C)\O,0.441334,bioactive set
IMG667,OC(=O)C(O)C(O)C(=O)O.CN1CCCN=C1\C=C/c1sccc1C,-0.00535,bioactive set
IMG155,CN1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12,-1.001083,bioactive set
IMG670,Br.CN1[C@H]2CC[C@@H]1CC(OC(=O)C(O)c1ccccc1)C2,-0.00535,bioactive set
IMG392,O=C1CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21,0.789911,bioactive set
IMG82,COc1ccc2[nH]cc(C3=CCNCC3)c2c1.OC(=O)CCC(=O)O,-0.584615,bioactive set
IMG1227,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,5.446939,bioactive set
IMG274,Nc1ccc2c[nH]nc2c1,-0.263731,bioactive set
IMG669,COC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-])C,-0.47788,bioactive set
IMG1149,OC(COC(=O)N)COc1ccc(Cl)cc1,-0.881086,bioactive set
IMG1205,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=C1C2(C)C)C,0.176549,bioactive set
IMG1148,[Na+].C=N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],-1.039098,bioactive set
IMG1202,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(CC[C@H](C)[C@H](O2)[C@@H](C)CC)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,0.763688,bioactive set
IMG1147,Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,-0.269985,bioactive set
IMG1203,[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1c(cccc1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,1.603105,bioactive set
IMG1146,CN1CCN(CC1)c1c(F)cc2c3c1OCC(C)n3cc(C(=O)O)c2=O,-1.890646,bioactive set
IMG1200,OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N.OS(=O)(=O)O,-0.384632,bioactive set
IMG1153,Cl.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-0.816736,bioactive set
IMG1201,OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)[C@@H](NC)[C@H](O)[C@H]1O.OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)[C@@H](NC)[C@H](O)[C@H]1O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O,-0.774388,bioactive set
IMG783,OCc1cc(ccc1O)C(O)CNC(C)(C)C,-1.021165,bioactive set
IMG1067,O.COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1,-0.052897,bioactive set
IMG1065,Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1,0.28076,bioactive set
IMG792,[Cl-].C[N+]1=Cc2cc3OCOc3cc2CC1,-0.934887,bioactive set
IMG1062,O.O.Cl.Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1,-1.138261,bioactive set
IMG789,CC(=O)CCCCn1c(=O)c2n(C)cnc2n(C)c1=O,-0.474413,bioactive set
IMG1063,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,1.090036,bioactive set
IMG790,Oc1cccc(c1)[C@@H](O)[C@H](C)N.OC(=O)[C@H](O)[C@@H](O)C(=O)O.OC(=O)[C@H](O)[C@@H](O)C(=O)O,-1.323475,bioactive set
IMG1003,COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,-0.649229,bioactive set
IMG267,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.500184,bioactive set
IMG530,O=c1cc(C)n(C)n1c1ccccc1,-0.754571,bioactive set
IMG296,COC1=C[C@]23CCCN2CCc2cc4OCOc4cc2[C@]3(C)C1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O,-3.000198,bioactive set
IMG867,Cn1n(c2ccccc2)c(=O)c(O)c1C,1.041057,bioactive set
IMG220,O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C=C)/c1csc(N)n1,-0.745679,bioactive set
IMG861,[Br-].[Br-].O.O.C[N+](C)(C)CCCCCC[N+](C)(C)C,-0.479387,bioactive set
IMG403,COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C,-0.510243,bioactive set
IMG870,CCc1nc(N)nc(N)c1c1ccc(Cl)cc1,0.144223,bioactive set
IMG190,N#C/N=C(\Nc1cccnc1)/NC(C)(C)CC,-0.682987,bioactive set
IMG869,CO[C@H]1C[C@@H](O[C@@H](C)[C@@H]1OC(=O)C)O[C@@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C,0.067364,bioactive set
IMG407,NCCc1c[nH]c2ccc(OC)cc12,-0.905123,bioactive set
IMG872,Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1,0.532811,bioactive set
IMG81,Cl.CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,-0.874982,bioactive set
IMG871,Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1,2.851303,bioactive set
IMG132,O=C1NC(C(C)C)C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC(C)C1NC(=O)c1c2nc3c(ccc(C)c3oc2c(C)c(=O)c1N)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(NC1=O)C(C)C,-1.497499,bioactive set
IMG1180,Nc1ccc(O)c(c1)C(=O)O,-0.952821,bioactive set
IMG1179,CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(=O)CC(O)C(=O)O.OC(=O)CC(O)C(=O)O,0.000527,bioactive set
IMG1390,O.Cl.Cl.Oc1c(O)ccc2C[C@H]3N(C)CCc4cccc(c34)c12.Oc1c(O)ccc2C[C@H]3N(C)CCc4cccc(c34)c12,0.296094,bioactive set
IMG1121,Cn1n(c2ccccc2)c(=O)c(N)c1C,-1.748081,bioactive set
IMG1393,Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1,-0.684117,bioactive set
IMG1124,Cl.c1ccc(cc1)C1CN2CCSC2=N1,-0.050561,bioactive set
IMG1392,Cl.CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1,0.959866,bioactive set
IMG1123,Cl.C#CCN(C)Cc1ccccc1,-0.368771,bioactive set
IMG1395,NC(=Nc1scc(CSCCC(=N)NS(=O)(=O)N)n1)N,-0.000301,bioactive set
IMG97,O[C@H](/C=C/c1c(nc2ccccc2c1c1ccc(F)cc1)C1CC1)C[C@@H](O)CC(=O)O[Ca]OC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(nc2ccccc2c1c1ccc(F)cc1)C1CC1,0.581865,bioactive set
IMG1002,Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1,-0.077763,bioactive set
IMG801,OC(=O)[C@H](O)[C@@H](O)C(=O)O.CN1CCCN=C1/C=C\c1cccs1,-0.814626,bioactive set
IMG566,Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,-0.884439,bioactive set
IMG794,O=C(Nc1ccccn1)C1=C(O)c2ccccc2S(=O)(=O)N1C,-2.203506,bioactive set
IMG565,CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12.OC(=O)CCC(=O)O,-1.139542,bioactive set
IMG1160,Oc1ccc(cc1)c1oc2cc(O)cc(O)c2c(=O)c1O,1.242623,bioactive set
IMG564,Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,1.383869,bioactive set
IMG458,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.289275,bioactive set
IMG799,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.719005,bioactive set
IMG559,Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(=O)C,2.322034,bioactive set
IMG995,Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc12,-0.450753,bioactive set
IMG277,OCCN(C)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.OC(=O)c1cccnc1,-0.18657,bioactive set
IMG537,Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1,-0.09208,bioactive set
IMG344,Cl.O=C1N(C[C@H]2CCCc3cccc1c23)[C@@H]1CN2CCC1CC2,-1.024706,bioactive set
IMG535,Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1,0.68909,bioactive set
IMG208,OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-0.460963,bioactive set
IMG538,OCCCNC(=O)[C@H](O)C(C)(C)CO,-0.08251,bioactive set
IMG350,Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C,0.712751,bioactive set
IMG12,OCC(NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)C1CCC(=O)N1)Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(COC(C)(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N.CC(=O)O,0.418465,bioactive set
IMG860,C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)C(=C21)C,-0.494382,bioactive set
IMG1117,[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,2.009325,bioactive set
IMG1398,OC(=O)\C=C\C(=O)O.C[C@]12N[C@H](Cc3ccccc13)c1ccccc21,1.743033,bioactive set
IMG1125,Nc1scc(n1)/C(=N\OC(C)(C)C(=O)O)\C(=O)N[C@H]1[C@H](C)N(C1=O)S(=O)(=O)O,1.169682,bioactive set
IMG1397,[O-][N+](=O)OCCNC(=O)c1cccnc1,2.509509,bioactive set
IMG1126,COc1ccccc1OCC(O)COC(=O)N,-0.061185,bioactive set
IMG1394,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@]12C,0.996449,bioactive set
IMG1127,O.[Na+].CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc12,-0.762106,bioactive set
IMG1399,OC(=O)\C=C\C(=O)O.CN1CC(c2ccccc2)c2cccc(N)c2C1,-0.182012,bioactive set
IMG1128,[Na+].O=C1[C@@H](NC(=O)c2c(C)onc2c2ccccc2Cl)[C@H]2SC(C)(C)[C@H](C(=O)[O-])N12,-0.067364,bioactive set
IMG1396,OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@@H]6OC7(CC[C@H](C)CN7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@H]34)C2)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,-0.663395,bioactive set
IMG813,O=C(Nc1c(=O)n(c2ccccc2)n(C)c1C)c1cccnc1,1.477268,bioactive set
IMG1508,CC/C(=C(/c1ccc(OCCN(C)C)cc1)\c1ccccc1)/c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,0.347974,bioactive set
IMG812,Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C,-0.06224,bioactive set
IMG1505,Cl.CN(C)[C@@H]1C(=C(C(=O)N)C(=O)[C@]2(O)[C@H]1CC1C(=C2O)C(=O)c2c(O)ccc(Cl)c2[C@@]1(C)O)O,-1.165086,bioactive set
IMG815,Cl.Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2ccccc12,-1.380441,bioactive set
IMG1504,[K+].[O-]C(=O)CC[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.514454,bioactive set
IMG814,COC1=CC(=O)C[C@@H](C)[C@@]21Oc1c(Cl)c(OC)cc(OC)c1C2=O,-1.457299,bioactive set
IMG1507,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,-0.04717,bioactive set
IMG810,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,1.39099,bioactive set
IMG1011,NC[C@@H]1CC[C@@H](N)[C@H](O1)O[C@H]1[C@@H](N)C[C@@H](N)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O.CN[C@H](C)[C@@H]1CC[C@@H](N)[C@H](O1)O[C@H]1[C@@H](N)C[C@@H](N)[C@@H](O[C@H]2OC[C@](C)(O)[C@H](NC)[C@H]2O)[C@H]1O.CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]1[C@H](N)C[C@H](N)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)[C@@H](C)N)[C@@H]1O.OS(=O)(=O)O,-1.627669,bioactive set
IMG1238,Cl.CN(C)CCOC(c1ccccc1)c1ccccc1C,1.080918,bioactive set
IMG850,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,1.024706,bioactive set
IMG884,OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,21.315905,bioactive set
IMG784,Cl.CCCNC(C)C(=O)Nc1ccccc1C,2.11105,bioactive set
IMG1162,CC[C@@]1(O)C(=O)OCc2c(=O)n3Cc4cc5ccccc5nc4c3cc12,1.437557,bioactive set
IMG342,Cl.CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,-0.574443,bioactive set
IMG532,C/C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)/CCC=C(C)C,-0.561369,bioactive set
IMG422,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,-0.743117,bioactive set
IMG135,OC(\C=C\c1ccc2OCOc2c1)C(C)(C)C,-0.219311,bioactive set
IMG499,NC(=O)N1c2ccccc2C=Cc2ccccc12,0.159143,bioactive set
IMG30,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,-0.937374,bioactive set
IMG498,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,1.393703,bioactive set
IMG210,O=c1ccoc(C)c1O,0.055082,bioactive set
IMG500,Cl.CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F,0.303893,bioactive set
IMG677,CCN(CCCc1ccccc1)CCCc1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.362893,bioactive set
IMG75,N#CC(C)(C)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N,-0.03858,bioactive set
IMG664,Cl.CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12,-0.478935,bioactive set
IMG77,Cl.CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1nn(C)c2ccccc12,3.01768,bioactive set
IMG663,Cl.CN(C)CCOC(c1ccccc1)c1ccccc1,-0.328307,bioactive set
IMG189,CC(CCCCC(=O)Nc1ccc(cc1)C(F)(F)F)NCCc1nc[nH]c1.OC(=O)\C=C\C(=O)O,-1.698424,bioactive set
IMG666,Cl.Cl.Cc1cc(nnc1NCCN1CCOCC1)c1ccccc1,1.366727,bioactive set
IMG272,OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O,-0.908401,bioactive set
IMG665,Clc1ccc(COC(Cn2cncc2)c2ccc(Cl)cc2Cl)c(Cl)c1,0.826305,bioactive set
IMG96,Cl.CN(C)CC/C=C1\c2cc(ccc2OCc2ccccc/12)CC(=O)O,5.800564,bioactive set
IMG672,Cl.Oc1ccc(cc1)C(O)C(C)NC(C)COc1ccccc1,-0.723224,bioactive set
IMG410,O.Nc1nc(cs1)/C(=N\OCC(=O)O)\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C,-0.603717,bioactive set
IMG531,Cl.Cl.CC[C@H](CO)NCCN[C@H](CC)CO,1.205776,bioactive set
IMG269,c1ccc(cc1)Cn1cncc1,0.03858,bioactive set
IMG540,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C,0.061185,bioactive set
IMG408,[O-][N+](=O)c1cccc2c[nH]nc12,-1.534761,bioactive set
IMG539,OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)S(=O)(=O)C,0.366133,bioactive set
IMG127,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,1.310816,bioactive set
IMG542,N#CN/C(=N\CCSCc1nc[nH]c1C)/NC,0.672287,bioactive set
IMG324,OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(O)CC12C,18.150122,bioactive set
IMG541,CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(=O)O,-1.257015,bioactive set
IMG445,O.NCCc1c[nH]c2ccc(cc12)c1onc(Cc2ccc(cc2)NS(=O)(=O)C)n1,-0.045512,bioactive set
IMG1319,Cl.C1CN=C(N1)Cc1cccc2ccccc12,1.785079,bioactive set
IMG421,O=C1CN2[C@@H]3CC(C[C@@H]2CC1C3)OC(=O)c1c[nH]c2ccccc12.CS(=O)(=O)O,0.898831,bioactive set
IMG1318,Cl.Clc1ccccc1CN1CCc2sccc2C1,-0.144223,bioactive set
IMG668,Cl.c1ccc(cc1)CC1=NCCN1,-0.10617,bioactive set
IMG491,CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)\C=C\C(=O)O,-0.667238,bioactive set
IMG98,C#C[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=C(CCC(=O)C4)[C@H]3CC[C@]12C,-1.523986,bioactive set
IMG1321,Cc1onc(c1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C,2.717178,bioactive set
IMG676,Cl.N[C@H]1C[C@@H]1c1ccccc1,-0.824798,bioactive set
IMG614,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,-0.456329,bioactive set
IMG675,OCCn1cnc2c1c(=O)n(C)c(=O)n2C,-0.043629,bioactive set
IMG613,OC(C1CCNCC1)(c1ccccc1)c1ccccc1,-0.113442,bioactive set
IMG674,NCC1CCC(CC1)C(=O)O,-0.815229,bioactive set
IMG612,O.Cl.Cl.CN(C)C/C=C(\c1ccc(Br)cc1)/c1cccnc1,0.557376,bioactive set
IMG1488,Cl.O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C,0.00746,bioactive set
IMG611,COc1c2c(=O)cc(C)oc2c(OC)c2occc12,-0.314254,bioactive set
IMG1487,Cl.CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,-0.482928,bioactive set
IMG787,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.301406,bioactive set
IMG1060,CC(=O)CC(c1ccc(cc1)[N+](=O)[O-])c1c(=O)oc2ccccc2c1O,-1.425049,bioactive set
IMG1116,c1ccc(cc1)CNc1ncnc2nc[nH]c12,-0.105341,bioactive set
IMG1145,Cl.Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1,-0.625569,bioactive set
IMG1208,O=C(N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2C1)c34.O=C(N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2C1)c34.OC(=O)C(O)C(O)C(=O)O,-0.500184,bioactive set
IMG811,Cl.CN1CCOC(c2ccccc2)c2ccccc2C1,0.202244,bioactive set
IMG536,Nc1cc(nc(=N)n1O)N1CCCCC1,-0.086956,bioactive set
IMG1499,SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,-0.339383,bioactive set
IMG298,Cl.CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1,0.964349,bioactive set
IMG1161,OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F,0.09208,bioactive set
IMG888,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(cc(O)cc2O)O1,0.923509,bioactive set
IMG1163,Cl.CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1,0.101649,bioactive set
IMG882,Cl.CNCC(O)c1ccc(O)c(OC)c1,-1.612147,bioactive set
IMG1158,OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,2.41645,bioactive set
IMG881,OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,-1.048404,bioactive set
IMG1280,N[C@@H]1CONC1=O,-1.572211,bioactive set
IMG1553,CNCC(O)c1ccc(O)cc1,-1.853423,bioactive set
IMG883,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3CN(C)C4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12.CS(=O)(=O)O,-0.631936,bioactive set
IMG489,OC(=O)CCC(=O)c1ccc(cc1)c1ccccc1,0.93662,bioactive set
IMG569,[Na+].CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)/c1csc(N)n1,-0.564233,bioactive set
IMG808,Cl.CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C,-0.985749,bioactive set
IMG562,Cl.CCC[C@H]1CN(C)[C@@H](C1)C(=O)N[C@H]([C@H](C)Cl)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O,-0.03858,bioactive set
IMG806,COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1ccccc1,-0.908891,bioactive set
IMG568,OC(CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C,0.442804,bioactive set
IMG804,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,1.18091,bioactive set
IMG560,OC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)O,-0.230576,bioactive set
IMG497,Cl.CCN(CC)CCNC(=O)COc1ccc(OC)cc1,-0.211663,bioactive set
IMG561,COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1,-1.340957,bioactive set
IMG791,[O-][N+](=O)c1ccc(NS(=O)(=O)C)c(Oc2ccccc2)c1,-0.159595,bioactive set
IMG1235,[Cl-].O.CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]1(C)CCCC1)/c1csc(N)n1,3.655908,bioactive set
IMG1209,CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,-0.060846,bioactive set
IMG1236,O=C1C=C[C@@]2(C)C(=C1)[C@@H](F)C[C@H]1[C@@H]3C[C@@H](C)[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]3(C)C[C@H](O)[C@]21Cl,47.146725,bioactive set
IMG1143,Br.OC[C@@H](C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2([O-])C)c1ccccc1,-0.253181,bioactive set
IMG1541,O=CC[C@H]1C[C@@H](C)[C@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@H](OC)[C@H]1O[C@H]1O[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)CC)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O,-0.014354,bioactive set
IMG1207,CCC1(OCCc2c3cccc(CC)c3[nH]c12)CC(=O)O,-1.487741,bioactive set
IMG1206,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O.OP(=O)(O)O,0.965103,bioactive set
IMG671,Cl.CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C,1.32875,bioactive set
IMG1142,OC[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,1.897729,bioactive set
IMG1204,O=CC[C@H]1C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@](C)(C2)OC(=O)CC(C)C)[C@H](N(C)C)[C@H]1O,-0.048602,bioactive set
IMG266,NC(=O)c1cccnc1,-0.762558,bioactive set
IMG999,Cc1cccc(c1)N(C)C(=S)Oc1ccc2ccccc2c1,-0.116343,bioactive set
IMG1066,Cl.Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC[C@@]35O)CC1CCC1,-0.743381,bioactive set
IMG78,OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)nc(Cl)nc12,0.713052,bioactive set
IMG494,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(cc1)C(=O)C,2.150986,bioactive set
IMG76,Cl.CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,-0.182728,bioactive set
IMG493,OC(=O)c1ccccc1Nc1cccc(C)c1C,-0.160122,bioactive set
IMG423,CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12,0.182012,bioactive set
IMG496,Cl.CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC,-1.169682,bioactive set
IMG678,OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-0.057945,bioactive set
IMG495,CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N,-0.474941,bioactive set
IMG1312,Cl.CCC(C)(CN(C)C)OC(=O)c1ccccc1,0.512541,bioactive set
IMG394,[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@@H]4OC(=O)C)[N+]3(C)CCCCC3)[C@@]2(C)C[C@@H]1N1CCCCC1,-1.578766,bioactive set
IMG101,OC(=O)CCNC(=O)c1ccc(\N=N/c2ccc(O)c(c2)C(=O)O)cc1,0.718176,bioactive set
IMG681,OCC(O)COc1ccccc1C,0.473057,bioactive set
IMG608,Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21,0.052445,bioactive set
IMG278,CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],-0.234343,bioactive set
IMG1493,FC(F)(F)c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,-0.757133,bioactive set
IMG240,ClCC/C(=C(/c1ccc(OCCN(C)C)cc1)\c1ccccc1)/c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.709548,bioactive set
IMG1185,OC(=O)CCc1nc(c2ccccc2)c(o1)c1ccccc1,0.383766,bioactive set
IMG280,O.OC[C@H]1O[C@H]([C@@H](O)C1O)n1cnc2c(NC3CCCC3)nc(Cl)nc12,-0.569583,bioactive set
IMG31,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O,0.262864,bioactive set
IMG1492,COCCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)c1ccc(NCCCC)cc1,0.795637,bioactive set
IMG270,Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,0.625041,bioactive set
IMG1491,Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N,0.024037,bioactive set
IMG579,Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,0.442314,bioactive set
IMG197,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,-1.031714,bioactive set
IMG1490,Nc1ccc(cc1)S(=O)(=O)NC(=N)N,-0.076859,bioactive set
IMG211,CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c1ccccc1,-0.65149,bioactive set
IMG1498,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O,0.077763,bioactive set
IMG404,O.N#CN/C(=N\C(C)C(C)(C)C)/Nc1ccncc1,-0.347974,bioactive set
IMG1495,Cl.CC(N)CCCC(C)(C)O,-0.76188,bioactive set
IMG305,N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl,-0.317833,bioactive set
IMG1494,O.Nc1ccc(cc1)S(=O)(=O)N([Na])C(=O)C,0.939333,bioactive set
IMG217,O.Cl.O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,2.053067,bioactive set
IMG1497,OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,1.010012,bioactive set
IMG204,OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,17.929605,bioactive set
IMG1496,Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,-0.455726,bioactive set
IMG207,Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1,0.000301,bioactive set
IMG1314,Cl.Cl.NCCc1cc[nH]n1,-1.448408,bioactive set
IMG306,CCN(C(=O)C)c1cccc(c1)c1ccnc2c(C#N)cnn12,-1.415178,bioactive set
IMG345,OC(=O)CC[C@H](NC(=O)c1ccc(s1)N(C)Cc1ccc2nc(C)nc(O)c2c1)C(=O)O,-0.320583,bioactive set
IMG483,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,-0.30751,bioactive set
IMG32,Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C,1.168326,bioactive set
IMG1316,Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1,0.567322,bioactive set
IMG29,Cl.Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1,0.497509,bioactive set
IMG1315,Cl.CN(C)CCOc1cc(C)c(OC(=O)C)cc1C(C)C,0.413002,bioactive set
IMG679,CC(C)NNC(=O)c1ccncc1.OP(=O)(O)O,0.248208,bioactive set
IMG617,CCN(CC)C(=S)SSC(=S)N(CC)CC,-0.656463,bioactive set
IMG680,Nc1ccc(cc1)S(=O)(=O)Nc1noc(C)c1,0.325067,bioactive set
IMG607,CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O,0.596521,bioactive set
IMG276,CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,2.233571,bioactive set
IMG998,Fc1ccc2\C(=C\c3ccc(cc3)S(=O)C)/C(=C(CC(=O)O)c2c1)C,-0.295378,bioactive set
IMG302,[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1,-0.509942,bioactive set
IMG997,Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12,-0.440129,bioactive set
IMG331,CN(C)[C@@H]1C(=O)C(=C(O)[C@]2(O)C1CC1C(=C2O)C(=O)c2c(O)cccc2[C@@]1(C)O)C(=O)NCN1CCCC1,3.401596,bioactive set
IMG1000,Cl.CCOC(=O)NNc1nncc2ccccc12,1.257392,bioactive set
IMG351,COc1cc2c(cc1OC)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@@]62[C@@H]5C[C@@H]4[C@@H]3[C@H]16,0.060846,bioactive set
IMG1529,O=C1[C@@H](NC(=O)C2(N)CCCCC2)[C@H]2SC(C)(C)[C@H](C(=O)O)N12,-0.38904,bioactive set
IMG323,O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,0.200812,bioactive set
IMG615,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]12C,-0.231179,bioactive set
IMG193,Ic1ccc(cc1)c1c(C)c(nn1c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1,0.780868,bioactive set
IMG616,CC(=O)O.NC(=N)N/N=C/c1c(Cl)cccc1Cl,1.590521,bioactive set
IMG802,Cl.CCN(CC)CC(=O)Nc1c(C)cccc1C,2.771129,bioactive set
IMG490,OCCN(CC(=O)N(C)C(C)(C)Cc1ccccc1)CC(=O)N(C)C(C)(C)Cc1ccccc1,-0.713052,bioactive set
IMG1010,NNC(=O)c1ccncc1,-2.000358,bioactive set
IMG849,O=C1CC[C@@H](c2cccnc2)N1C,-0.319114,bioactive set
IMG1009,C1CCn2nnnc2CC1,2.629242,bioactive set
IMG848,[Cl-].CC[N+](C)(C)c1cccc(O)c1,0.861909,bioactive set
IMG740,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,0.492423,bioactive set
IMG661,OCCC1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(=O)C)CC1,-0.25175,bioactive set
IMG1450,OCCn1c(C)ncc1[N+](=O)[O-],2.049977,bioactive set
IMG1008,Clc1ccc2oc(=O)[nH]c2c1,0.150552,bioactive set
IMG844,Cl.NC(=N)NC(=N)N1CCOCC1,-0.561219,bioactive set
IMG786,CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12,-0.31286,bioactive set
IMG1064,O.O.O.N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,-0.098711,bioactive set
IMG852,[Na+].O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],-0.252202,bioactive set
IMG1061,Cl.C=CCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]3(O)CCC4=O)c25,1.740885,bioactive set
IMG851,ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1,-0.43395,bioactive set
IMG785,O=C1CCC(C(=O)N1)N1C(=O)c2ccccc2C1=O,0.00535,bioactive set
IMG1059,O.Cl.Fc1cc2c(cc1N1CCNCC1)n(cc(C(=O)O)c2=O)C1CC1,0.552817,bioactive set
IMG788,Cl.COc1ccc(OC)cc1C(O)CNC(=O)CN,0.00535,bioactive set
IMG1058,Cc1ccccc1N1C(C)Nc2cc(Cl)c(cc2C1=O)S(=O)(=O)N,-0.936846,bioactive set
IMG1004,Cl.Nc1nc2ccc(cc2s1)OC(F)(F)F,0.528817,bioactive set
IMG1502,Cn1n(c2ccccc2)c(=O)c(N(C)C)c1C,-1.051569,bioactive set
IMG1005,Cl.NCc1ccc(cc1)S(=O)(=O)N,-0.782601,bioactive set
IMG827,Clc1ccc2N=C(C)NS(=O)(=O)c2c1,-0.607032,bioactive set
IMG1006,CC1(CC)CC(=O)NC1=O,-0.008515,bioactive set
IMG833,OCCOCn1cnc2c(=O)[nH]c(N)nc12,-0.366209,bioactive set
IMG1007,ClCC(O)Cn1c(C)ncc1[N+](=O)[O-],1.384058,bioactive set
IMG839,NCC(CC(=O)O)c1ccc(Cl)cc1,2.133052,bioactive set
IMG1019,O=C1NC(=O)N(\N=C\c2ccc(o2)[N+](=O)[O-])C1,-0.557752,bioactive set
IMG894,C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O,-0.052445,bioactive set
IMG1510,Cl.CN(C)[C@@H]1C(=C(C(=O)N)C(=O)[C@]2(O)[C@H]1C[C@H]1C(=C2O)C(=O)c2c(O)cccc2[C@@]1(C)O)O,0.897287,bioactive set
IMG488,OC(=O)C(C)c1cccc(c1)C(=O)c1ccccc1,-1.641007,bioactive set
IMG816,O=C(NN1C(C)Cc2ccccc12)c1ccc(Cl)c(c1)S(=O)(=O)N,0.000301,bioactive set
IMG1136,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,-0.770545,bioactive set
IMG875,Cl.Cl.CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2cccnc12,0.660683,bioactive set
IMG1175,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,0.470345,bioactive set
IMG876,CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]43CCC(=O)O4)[C@H]12,-0.647082,bioactive set
IMG1169,O.[Na+].[O-]C(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl,-1.921314,bioactive set
IMG885,Clc1ccc(C(OCc2c(Cl)cccc2Cl)Cn2ccnc2)c(Cl)c1,0.723375,bioactive set
IMG1177,OC(=O)c1ccccc1Nc1cccc(Cl)c1C,-0.066988,bioactive set
IMG886,Cl.OC(C1CCCCN1)c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F,-1.504922,bioactive set
IMG1176,Fc1cc2CCC(C)n3cc(C(=O)O)c(=O)c(c1)c23,-0.371935,bioactive set
IMG887,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,0.685699,bioactive set
IMG393,Cl.CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,1.897955,bioactive set
IMG1313,Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,-1.076473,bioactive set
IMG1391,COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1cccs1,0.588044,bioactive set
IMG682,Cl.NC(=N)NC(=N)NCCc1ccccc1,-0.561369,bioactive set
IMG1122,O=C(Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F)C(C)C,-0.000301,bioactive set
IMG9,CCOc1ccc(cc1c1nc(O)c2c(C)nc(CCC)n2n1)S(=O)(=O)N1CCN(CC)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.083188,bioactive set
IMG273,c1ccc2Nc3ccccc3Sc2c1,-0.730609,bioactive set
IMG1320,COc1ccc2cc(ccc2c1)C(C)C(=O)O,-0.527235,bioactive set
IMG819,Cl.Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C,0.864735,bioactive set
IMG1506,Cl.Clc1ccc(cc1)C1(O)CCN(CCC(c2ccccc2)(c2ccccc2)C(=O)N(C)C)CC1,-0.155676,bioactive set
IMG910,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC6)C(C)CC)N=C5c4c3C2=O)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C,-2.497076,bioactive set
IMG911,CCC1(NC(=O)N(C)C1=O)c1ccccc1,-0.000527,bioactive set
IMG1509,Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,0.603679,bioactive set
IMG817,CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N1CCNCC1,-2.675056,bioactive set
IMG1512,OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO,-0.222212,bioactive set
IMG818,CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C,-0.360256,bioactive set
IMG1511,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,0.187211,bioactive set
IMG444,CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC,0.03858,bioactive set
IMG1247,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,19.307333,bioactive set
IMG446,Cl.Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(cc2)NS(=O)(=O)C)n1,-0.868917,bioactive set
IMG1248,O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,-1.449011,bioactive set
IMG275,OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,-0.462056,bioactive set
IMG1249,Cl.NC(=N)NC(=N)N(C)C,0.33215,bioactive set
IMG405,O=C1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)C)[C@@H]3C[C@H](C)C2=C1,5.680604,bioactive set
IMG1250,COc1cc2CC[N+](C)(CCC(=O)OCCCCCOC(=O)CC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)C(Cc3ccc(OC)c(OC)c3)c2cc1OC.[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1,0.945738,bioactive set
IMG133,Cl.COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C,-0.795713,bioactive set
IMG1239,[Cl-].Cl.CCCc1ncc(C[n+]2ccccc2C)c(N)n1,0.08786,bioactive set
IMG102,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCCn3cnc(c3)c3cccnc3)C(=O)O[C@]12C,1.446675,bioactive set
IMG99,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,-0.853771,bioactive set
IMG1480,CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N,-0.840697,bioactive set
IMG268,N1CCc2c(C1)[nH]c1ccccc21,-0.908062,bioactive set
IMG1246,Nc1[nH]c(=O)c2nn[nH]c2n1,-0.428826,bioactive set
IMG328,COc1cc(C)nc(n1)n1nc(C)cc1OC,-0.344319,bioactive set
IMG1243,NC(=O)NC1NC(=O)NC1=O,-0.428826,bioactive set
IMG355,NCCc1ccc(OC)c(OC)c1,1.164634,bioactive set
IMG1244,CC(=O)Nc1nnc(s1)S(=O)(=O)N,-1.209996,bioactive set
IMG468,Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(=O)[nH]c2ccccc12,-0.78626,bioactive set
IMG1300,O.Br.COc1ccc2C[C@@H]3N(C)CC[C@]4(CCCC[C@H]34)c2c1,-0.22483,bioactive set
IMG452,O.Cl.C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,-0.94713,bioactive set
IMG1289,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,-0.328847,bioactive set
IMG777,Cl.CC(NCCc1ccc(O)c(O)c1)CCc1ccc(O)cc1,-1.334122,bioactive set
IMG1290,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0.155701,bioactive set
IMG1310,O=C1NC(O)(c2ccc(Cl)c(c2)S(=O)(=O)N)c2ccccc12,1.261117,bioactive set
IMG1291,COC(=O)[C@@]1(O)C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23,0.08528,bioactive set
IMG854,OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl,1.035641,bioactive set
IMG853,OC1CC2CCC(C1)N2C,-0.897383,bioactive set
IMG1431,COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1,-1.409065,bioactive set
IMG1288,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,24.730036,bioactive set
IMG778,CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N1CCNCC1,-0.680305,bioactive set
IMG1220,CCN(CC)CCOc1ccc(cc1)/C(=C(\Cl)/c1ccccc1)\c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.591149,bioactive set
IMG629,NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1.OS(=O)(=O)O,-1.00786,bioactive set
IMG916,COc1cc(cc(OC)c1O)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12,0.030365,bioactive set
IMG628,COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,0.895445,bioactive set
IMG915,O.O.NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,-0.494885,bioactive set
IMG627,Cl.Oc1ccc(N(C)C)c2CC3CC4[C@@H](N(C)C)C(=C(C(=O)N)C(=O)[C@]4(O)C(=C3C(=O)c12)O)O,1.287605,bioactive set
IMG936,NC(=N)NCc1cccc(I)c1.OS(=O)(=O)O,0.96845,bioactive set
IMG1361,O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@H](C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O)O2,0.476795,bioactive set
IMG556,O.O.O.O.O.Nc1scc(n1)/C(=N\OC(C)(C)C(=O)O)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccccc1,-0.289437,bioactive set
IMG1382,Cc1c2OC(C)(CCc2c(C)c(O)c1C)C(=O)O,-0.19705,bioactive set
IMG731,O.[Na+].O=C(N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1c(C)onc1c1c(Cl)cccc1Cl,-0.192527,bioactive set
IMG1119,CN1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(=O)C.OS(=O)(=O)c1ccccc1,1.687519,bioactive set
IMG957,Cl.CCC[C@H]1CN(C)[C@@H](C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@@H](SC)[C@H](O)[C@@H](O)[C@@H]1O,-0.091095,bioactive set
IMG1245,Fc1ccc(cc1)C(CCCN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)c1ccc(F)cc1,0.021966,bioactive set
IMG956,Cl.Cl.CN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2csc(C)c12,-0.079466,bioactive set
IMG599,Cl.OC(CNC(C)C)COc1ccc(CCOCC2CC2)cc1,1.230752,bioactive set
IMG906,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCC[C@H]2C[C@@H]1[C@@H](=O)O,1.502099,bioactive set
IMG958,O.O.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,0.830838,bioactive set
IMG907,O=C(N(C)C)[C@H]1NC[C@H](C1)SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C,-0.20351,bioactive set
IMG963,[O-][N+](=O)O.Clc1ccc(cc1)COC(Cn1cncc1)c1ccc(Cl)cc1Cl,0.170561,bioactive set
IMG597,Cl.COC(=O)C1=C(C)NC(=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(c1)[N+](=O)[O-])C,0.065252,bioactive set
IMG590,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1,-0.46452,bioactive set
IMG1251,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,0.434801,bioactive set
IMG591,Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],1.298589,bioactive set
IMG1254,NCCCC(C)Nc1cc(OC)cc2cccnc12.OP(=O)(O)O.OP(=O)(O)O,-0.122752,bioactive set
IMG588,COc1c(C/C=C(\C)/CCC(=O)O)c(O)c2C(=O)OCc2c1C,1.658446,bioactive set
IMG1253,O=C1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C(=O)C,-0.537525,bioactive set
IMG589,COCCOC[C@@H]1N[C@H]2[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@](C)(OC)C3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O1)[C@H]2C,-1.774738,bioactive set
IMG1264,CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(Cl)c1Cl)C,-0.070421,bioactive set
IMG1357,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1,0.029719,bioactive set
IMG1263,COc1c2oc(=O)ccc2cc2ccoc12,-0.898029,bioactive set
IMG741,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO,37.514349,bioactive set
IMG1103,CCOC(=O)n1ccn(C)c1=S,0.365672,bioactive set
IMG965,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,-0.451599,bioactive set
IMG735,O=C1OC(C)(C)C(=O)N1C,-0.91095,bioactive set
IMG973,O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,-1.009152,bioactive set
IMG732,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,-0.054915,bioactive set
IMG971,O=C1OCC(=C1)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1,-1.09314,bioactive set
IMG733,OC1CCC(O)C(O)CC(=O)CC(O)C(C(=O)O)C(O)CC(C=CC=CC=CC=CCCC=CC=CC(C)C(O)C(C)C(C)OC(=O)CC(O)CC(O)C1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O,1.308279,bioactive set
IMG927,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O,-1.83999,bioactive set
IMG1453,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,-2.231505,bioactive set
IMG1106,Cl.Oc1ccc(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1,0.22483,bioactive set
IMG1292,Cl.CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,-0.001292,bioactive set
IMG1308,CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12,2.971248,bioactive set
IMG1283,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,21.747805,bioactive set
IMG1294,O.N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C,-0.148595,bioactive set
IMG1284,c1ccc(/C=C\CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1,-0.083342,bioactive set
IMG782,Oc1ccc(cc1)[C@@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,0.031657,bioactive set
IMG1285,Cl.CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(=O)N,2.095831,bioactive set
IMG781,O.O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc12,1.810917,bioactive set
IMG1286,CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O,-0.631851,bioactive set
IMG780,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,0.78949,bioactive set
IMG1287,Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)OC(C)C,-0.074297,bioactive set
IMG779,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N,0.018736,bioactive set
IMG622,O.O.Cl.Cl.CCN(CC)CCCC(C)Nc1c2cc(OC)ccc2nc2cc(Cl)ccc12,4.090231,bioactive set
IMG1182,N#Cc1cc(c2ccncc2)c(C)[nH]c1=O,0.719069,bioactive set
IMG1181,Cl.CCCNC(C)(C)COC(=O)c1ccccc1,0.501992,bioactive set
IMG1159,CCCCCCCCN[C@H](C)[C@@H](O)c1ccc(cc1)SC(C)C,-1.440723,bioactive set
IMG715,NC(CCC(=O)O)C=C,0.231291,bioactive set
IMG964,NCCC(=O)NCCc1c[nH]cn1,0.283622,bioactive set
IMG517,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1C[C@@H]2C=C[C@H]1C2,-0.213847,bioactive set
IMG981,CCCC(C)(COC(=O)NC(C)C)COC(=O)N,-1.689457,bioactive set
IMG721,Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,1.101539,bioactive set
IMG1324,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,-0.943253,bioactive set
IMG623,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(cc1)S(=O)(=O)[O-],1.443307,bioactive set
IMG926,Oc1cccc(\C=C/C2=NCCCN2C)c1.Oc1cccc(\C=C/C2=NCCCN2C)c1.OC(=O)c1c(O)cc2ccccc2c1Cc1c(C(=O)O)c(O)cc2ccccc12,0.220954,bioactive set
IMG1384,Cl.COc1cc2C(C)NCCc2cc1OC,0.054915,bioactive set
IMG728,COC1=C[C@H]2[C@@H](C1=O)C1=C2c2c(CC[C@@H]1NC(=O)C)cc(OC)c(OC)c2OC,2.217938,bioactive set
IMG1383,Fc1ccc(cc1)C(=O)C1CCN(CC1)CCc1c(C)nc2ccccn2c1=O,1.492408,bioactive set
IMG729,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O,-1.597716,bioactive set
IMG476,COc1c(OC)ncnc1NS(=O)(=O)c1ccc(N)cc1,-1.710131,bioactive set
IMG730,OC(=O)C(N)CC(=O)c1cccc(O)c1N,-1.502745,bioactive set
IMG475,Cl.CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,-1.658446,bioactive set
IMG1385,CCOc1ccc(cc1)NC(=O)C,-0.11823,bioactive set
IMG727,OC[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34,-1.170668,bioactive set
IMG914,OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N)[C@@H]1O.OS(=O)(=O)O,0.0575,bioactive set
IMG952,Cl.CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1,-0.952298,bioactive set
IMG1112,Cl.CNCCCN1c2ccccc2CCc2ccccc12,0.761709,bioactive set
IMG950,Cl.Cc1ccc(cc1)\C(=C\CN1CCCC1)/c1ccccn1,-0.2216,bioactive set
IMG1114,OC(=O)c1cc(c(Cl)cc1NCc1ccco1)S(=O)(=O)N,3.033916,bioactive set
IMG951,Cl.CN(C)CC/C=C1/c2ccccc2OCc2ccccc\12,-0.706148,bioactive set
IMG1113,Cl.CN(C)CCN(Cc1cccs1)c1ccccn1,-1.215246,bioactive set
IMG1184,[Na+].[Na+].[O-]C(=O)C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1cscc1,-2.267038,bioactive set
IMG949,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,0.865726,bioactive set
IMG1183,[Br-].CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12,0.327554,bioactive set
IMG1069,Oc1ccc(cc1)\C=C/c1cc(O)cc(O)c1,0.475503,bioactive set
IMG1304,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CCC/3=C)/CCC[C@]12C,0.043932,bioactive set
IMG701,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O,-0.405728,bioactive set
IMG1030,Cl.COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,-0.007753,bioactive set
IMG703,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,-0.018736,bioactive set
IMG1326,[Na+].[Na+].[Na+].[Na+].COc1cc(ccc1\N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(\N=N/c2ccc3c(c2O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])c(OC)c1,0.5498,bioactive set
IMG705,O.O.Oc1cc(O)c2c(c1)oc(c1ccc(O)c(O)c1)c(O)c2=O,-0.998169,bioactive set
IMG1301,O.O.O.O.O.O.O.Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc12,-2.270915,bioactive set
IMG710,NCC1=CCC(N)C(O1)O[C@H]1[C@H](N)C[C@H](N)[C@@H](O[C@@H]2OC[C@@](C)(O)[C@@H](NC)[C@H]2O)[C@H]1O.OS(=O)(=O)O,-1.36901,bioactive set
IMG1046,O=C(\C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(=O)O,0.239044,bioactive set
IMG1031,Cl.c1ccc(cc1)C1CN2CCSC2=N1,1.193926,bioactive set
IMG987,Oc1ccc(cc1)C1CC(=O)c2c(cc(O)cc2O)O1,0.930332,bioactive set
IMG1033,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,-1.561537,bioactive set
IMG1436,Oc1cc(O)c2c(c1)oc(c1cc(O)c(O)c(O)c1)c(O)c2=O,0.660923,bioactive set
IMG1039,CCOC(=O)\N=c1\o[n-][n+](c/1)N1CCOCC1,-1.217831,bioactive set
IMG928,[Br-].O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)C,-0.009691,bioactive set
IMG1044,O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)C)[C@@]4(C)CC[C@H]23)C1,0.230645,bioactive set
IMG989,O.OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,0.019382,bioactive set
IMG651,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O.OP(=O)(O)O,0.090449,bioactive set
IMG547,Cl.Cl.COc1ccc(cc1)C[C@H](N)C(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c(ncnc12)N(C)C,11.966396,bioactive set
IMG1050,Cl.Cl.COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,-1.038871,bioactive set
IMG1545,CC(NCCC(c1ccccc1)c1ccccc1)Cc1ccccc1.CC(O)C(=O)C,-1.434908,bioactive set
IMG1534,O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,-1.159039,bioactive set
IMG742,C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N,1.878754,bioactive set
IMG558,OC(=O)c1cc(/N=N\c2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O,-0.501992,bioactive set
IMG767,[Na+].O=C1CN(\N=C\c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])C(=N1)[O-],0.041348,bioactive set
IMG793,Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](O)C[C@@H]32)c1,0.991708,bioactive set
IMG477,Cl.CC(C)NC[C@H](O)c1ccc(O)c(O)c1,-0.775923,bioactive set
IMG769,Cl.OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12,-0.041994,bioactive set
IMG1297,NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1.OS(=O)(=O)O,-0.054915,bioactive set
IMG770,Cl.Clc1cccc(c1)N1CCN(CCCn2nc3ccccn3c2=O)CC1,0.111769,bioactive set
IMG930,CN1CCC(=C2c3ccccc3CC(=O)c3sccc23)CC1.OC(=O)\C=C/C(=O)O,-0.271347,bioactive set
IMG772,CN1CCC(=C2c3ccccc3Sc3ccccc23)CC1.OC(=O)\C=C\C(=O)O,-0.784322,bioactive set
IMG1298,OC(=O)CCC(NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)O,-0.393453,bioactive set
IMG940,CCCc1cc(=O)[nH]c(=S)[nH]1,0.224184,bioactive set
IMG962,Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,-1.148056,bioactive set
IMG795,Oc1c(cc(cc1C(C)(C)C)SC(C)(C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C,-0.88963,bioactive set
IMG961,OC(=O)\C=C/C(=O)O.Clc1ccc(cc1)[C@](C)(OCC[C@H]1CCCN1C)c1ccccc1,0.940669,bioactive set
IMG609,Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O,6.992996,bioactive set
IMG960,O.O.NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O,-0.301066,bioactive set
IMG606,Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1,-0.420588,bioactive set
IMG967,Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c(=O)[nH]c2ccccc12)c1ccc(F)cc1,1.819962,bioactive set
IMG603,CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-1.042101,bioactive set
IMG966,O.O.Cl.Cl.CCN(CC)Cc1cc(ccc1O)Nc1ccnc2cc(Cl)ccc12,-0.165392,bioactive set
IMG574,[Cl-].[Cl-].Nc1cc(C)[n+](CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc23)c2ccccc12,-0.726176,bioactive set
IMG945,Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12,-0.46129,bioactive set
IMG1107,Cl.CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc/12,-0.029719,bioactive set
IMG953,CN(C)CCOC(c1ccccc1)c1ccccc1.Clc1[nH]c2c(n1)n(C)c(=O)n(C)c2=O,-1.94013,bioactive set
IMG1111,Cl.C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0.303004,bioactive set
IMG954,CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccn1)C(C)C,-0.678367,bioactive set
IMG1110,Cl.OC(CNC(C)(C)C)c1cc(Cl)c(N)c(Cl)c1,-1.407127,bioactive set
IMG955,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cncc1,-1.09314,bioactive set
IMG1109,Cl.CNCCCC12CCC(c3ccccc13)c1ccccc21,0.110477,bioactive set
IMG944,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23,0.035534,bioactive set
IMG1108,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(S)nc(N)nc12,-0.014859,bioactive set
IMG455,Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1,-0.019382,bioactive set
IMG466,Cl.OC1CCC(CC1)NCc1cc(Br)cc(Br)c1N,-1.29665,bioactive set
IMG459,Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1,-0.710024,bioactive set
IMG465,Cl.CC(NCCOC(=O)c1ccccc1)Cc1cccc(c1)C(F)(F)F,-0.595025,bioactive set
IMG602,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC1)Cc1ccccc1.OC(=O)\C=C\C(=O)O,-0.00323,bioactive set
IMG1303,OC(=O)[C@@H](N)Cn1ccc(=O)c(O)c1,1.054376,bioactive set
IMG959,Cl.O=C(OCC(CN1CCCCC1)OC(=O)Nc1ccccc1)Nc1ccccc1,0.001292,bioactive set
IMG464,O=C(NC[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc([C@H]2C1)c34)OCc1ccccc1,2.203724,bioactive set
IMG933,COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C,-0.144072,bioactive set
IMG583,Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1,1.61516,bioactive set
IMG934,NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],-0.467104,bioactive set
IMG576,NC(=O)Nc1ccc(cc1)[As](=O)(O)O,0.041994,bioactive set
IMG935,O.Cl.CN1CCCC(C1)CC1c2ccccc2Sc2ccccc12,-0.021966,bioactive set
IMG577,COc1ccc(cc1)C[C@H]1NC[C@H](O)[C@H]1OC(=O)C,-2.946698,bioactive set
IMG1484,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c1ccccc1.OS(=O)(=O)c1ccc2ccccc2c1,-0.08205,bioactive set
IMG578,O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,-0.205448,bioactive set
IMG1483,Cl.CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1,-0.030365,bioactive set
IMG738,Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1,0.00323,bioactive set
IMG947,CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC,-0.653817,bioactive set
IMG1068,Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Br)cc1,-1.254656,bioactive set
IMG1401,CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1,-1.208786,bioactive set
IMG1256,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(=C(CS[C@H]12)CSc1nnnn1CC(=O)O)C(=O)O,2.599761,bioactive set
IMG637,Cl.Cl.COc1ccc(CN2CCNCC2)c(OC)c1OC,-0.978141,bioactive set
IMG1115,Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CCCn2c(=O)[nH]c3ccccc23)CC1,0.850866,bioactive set
IMG1213,Cl.NC(=N)NC(=O)Cc1c(Cl)cccc1Cl,-1.06859,bioactive set
IMG948,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0.028427,bioactive set
IMG1134,OC(=O)[C@@H](N)CCS(=N)(=O)C,0.735867,bioactive set
IMG1538,O=C1O[C@H]2C[C@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]63[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]2(O)[C@@H]1C,-0.316571,bioactive set
IMG557,O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]3(C)[C@@H](O)C[C@H]21,-0.630558,bioactive set
IMG1536,CCCCc1ccc(nc1)C(=O)O,-2.066759,bioactive set
IMG1137,C/C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)[C@]23CCC(=N[C@H]3c3csc(n3)[C@@H](NC(=O)c3csc(n3)[C@@H](NC(=O)[C@H]3CSC\1=N3)[C@@](C)(O)[C@@H](C)O)[C@@H](C)OC(=O)c1cc([C@H](C)O)c3C=C[C@@H](N[C@@H](C(C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N2)[C@H](O)c3n1)c1scc(n1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)[C@@H](C)O,0.08205,bioactive set
IMG1537,[Br-].COc1ccc(cc1)c1ccc(N)[n+](CCCC(=O)O)n1,1.087326,bioactive set
IMG1335,COc1c2CC(Oc2nc2ccccc12)C(C)(O)CO,-0.308173,bioactive set
IMG1334,C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1C(=O)C=C(C)[C@H]21)C,-0.690642,bioactive set
IMG1535,Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)c1,-0.152471,bioactive set
IMG1374,O=C1c2ccccc2C(=O)C1c1ccccc1,2.067405,bioactive set
IMG722,O=C1C=C(C)C(=O)c2ccccc12,2.958973,bioactive set
IMG1388,O[C@@H](CNC(C)C)COc1ccc(cc1)CC(=O)N,-1.431032,bioactive set
IMG724,Cl.Cl.Clc1ccc(cc1)C(N1CCN(CC1)Cc1cccc(C)c1)c1ccccc1,-0.980725,bioactive set
IMG1389,NC(=O)CN1CCCC1=O,-0.398621,bioactive set
IMG723,COc1ccc2[nH]cc(CCNC(=O)C)c2c1,2.628834,bioactive set
IMG1386,Clc1ccc(cc1)C1CCC(CC1)[C@@H]1=C(O)C(=O)c2ccccc2C1=O,-0.90772,bioactive set
IMG726,CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1.CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1.OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O,0.653171,bioactive set
IMG1387,Cl.COc1ccc(OC)c(c1)C(O)C(C)N,-0.798535,bioactive set
IMG725,OC(=O)c1cc(ccc1O)S(=O)(=O)O.Clc1ccc(O)c2c1C(=C)C1[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]3(O)C(=C1C2=O)O)O,-0.235167,bioactive set
IMG734,NC(=O)c1cnccn1,-0.854743,bioactive set
IMG1231,NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C.CS(=O)(=O)O,-0.43997,bioactive set
IMG1255,O.O.O.O.O.O.O.O.OC[C@@]12[C@H](O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1,-3.54043,bioactive set
IMG1232,NC(=O)OCc1ncc([N+](=O)[O-])n1C,0.769462,bioactive set
IMG584,Cl.C#CCN(C)[C@H](C)Cc1ccccc1,0.167331,bioactive set
IMG1257,CO[C@@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)C(=O)N2C(=C(CSc3nnnn3C)CS[C@H]12)C(=O)O,-0.64671,bioactive set
IMG1403,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,-0.876063,bioactive set
IMG1258,O.OCC(C)(C)C(O)C(=O)NCCC(=O)O[Ca]OC(=O)CCNC(=O)C(O)C(C)(C)CO,1.657154,bioactive set
IMG575,Clc1ccc(c(Cl)c1)[C@]1(OC[C@H](COc2ccc(cc2)N2CCN(CC2)C(=O)C)O1)Cn1cncc1,-0.637019,bioactive set
IMG585,OCCS(=O)(=O)O.OCCS(=O)(=O)O.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,0.32497,bioactive set
IMG1252,O=C(/C=C\C=C/c1ccc2OCOc2c1)N1CCCCC1,3.407341,bioactive set
IMG510,Cl.COc1ccc(cc1)CC(C)N(CC)CCCCOC(=O)c1ccc(OC)c(OC)c1,2.113921,bioactive set
IMG918,[Na+].CC(=CCC/C(=C1/[C@@H](OC(=O)C)C[C@@]2(C)[C@H]/1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)C3CC[C@]21C)/C(=O)[O-])C,0.78626,bioactive set
IMG1104,Cl.OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(OC)cccc2C1=O,15.582416,bioactive set
IMG774,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,-0.344998,bioactive set
IMG917,CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.OC(=O)\C=C\C(=O)O,0.745558,bioactive set
IMG771,CSC[C@H]1CN(CCC)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,-1.441369,bioactive set
IMG1295,CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(=O)\C=C\C(=O)O,-0.686766,bioactive set
IMG776,Cl.Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2OCOc2c1,-1.946591,bioactive set
IMG912,CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1cccc2ccccc12.OC(=O)C(=O)O,0.483902,bioactive set
IMG939,Clc1ccc(c(Cl)c1)[C@]1(OC[C@H](COc2ccc(cc2)N2CCN(CC2)C(C)C)O1)Cn1cncn1,0.002584,bioactive set
IMG1293,Clc1ccc(cc1)Nc1cc2nc3ccccc3n(c3ccc(Cl)cc3)c2c/c\1=N\C(C)C,-0.052331,bioactive set
IMG473,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1,1.463981,bioactive set
IMG768,O=S(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1,-1.408419,bioactive set
IMG775,CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21,-0.954883,bioactive set
IMG932,O=C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3,-0.770108,bioactive set
IMG586,CC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C)c1ccccn1,-0.043932,bioactive set
IMG619,Cl.CNCCC=C1c2ccccc2CCc2ccccc12,-0.922579,bioactive set
IMG1151,OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[NH-])n1cc(C)c(=O)[nH]c1=O,-0.200926,bioactive set
IMG485,Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,-2.24701,bioactive set
IMG1486,OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F,-0.635081,bioactive set
IMG1485,Cl.C=CCOc1ccccc1OCC(O)CNC(C)C,1.070528,bioactive set
IMG624,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C,0.150533,bioactive set
IMG1150,OC(CNC(C)C)COc1ccc(cc1)NC(=O)C,-1.681704,bioactive set
IMG625,Cl.OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,-1.680412,bioactive set
IMG1240,Cl.Cl.C1CCN(C1)CC#CCN1CCCC1,5.213736,bioactive set
IMG1131,Cl.Nc1c2CCCCc2nc2ccccc12,1.076343,bioactive set
IMG487,Cl.C=CCc1ccccc1OCC(O)CNC(C)C,-0.638311,bioactive set
IMG1152,OC(CNC(C)C)COc1ccc(COCCOC(C)C)cc1.OC(CNC(C)C)COc1ccc(COCCOC(C)C)cc1.OC(=O)\C=C/C(=O)O,-0.146657,bioactive set
IMG630,CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0.229999,bioactive set
IMG1144,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)ncnc12,1.323139,bioactive set
IMG621,C/C(=C\C=C/C(=C/C(=O)O)\C)/C=C\C1=C(C)CCCC1(C)C,-0.648648,bioactive set
IMG1157,CCCOc1ccccc1c1nc(=O)c2[nH]nnc2[nH]1,-0.054269,bioactive set
IMG618,OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,0.074297,bioactive set
IMG1156,Nc1ccc(cc1)S(=O)(=O)Nc1onc(C)c1C,0.167331,bioactive set
IMG516,Cl.c1ccc(cc1)CN(CC1=NCCN1)c1ccccc1,-0.430925,bioactive set
IMG1155,Cl.CCN(CC)CCNC(=O)c1ccc(N)cc1,0.014859,bioactive set
IMG620,C/C(=C\C=C/C(=C\C(=O)O)\C)/C=C\C1=C(C)CCCC1(C)C,-0.732637,bioactive set
IMG1154,Clc1ccc(cc1)C1N(C)C(=O)CCS1(=O)=O,-0.686766,bioactive set
IMG456,CCN(CC)C(=O)N1CCN(C)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O,2.436953,bioactive set
IMG469,COc1c(OC)cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3c2c1OC,3.820176,bioactive set
IMG1477,Clc1cnccn1,-2.020242,bioactive set
IMG453,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3(F)C(=O)C[C@]12C,21.951961,bioactive set
IMG1460,N[C@H]1CONC1=O,-0.087219,bioactive set
IMG450,Br.CC(NCC(O)c1cc(O)cc(O)c1)Cc1ccc(O)cc1,-0.305588,bioactive set
IMG467,Cl.OC(CNC(C)(C)C)c1cc(cc(OC(=O)N(C)C)c1)OC(=O)N(C)C,-0.688704,bioactive set
IMG451,Cl.Cl.CN1CCCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,0.36761,bioactive set
IMG470,OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,72.134978,bioactive set
IMG938,OC(=O)C(C)c1ccc(s1)C(=O)c1ccccc1,0.362442,bioactive set
IMG580,CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O,0.316571,bioactive set
IMG937,Cl.OCC1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC)CC(C)C)[C@H](O)c4ccc(O3)c(Cl)c4)c3ccc(O)c(c3)c3c(O)cc(O)cc3[C@H](NC2=O)C(=O)O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@](C)(N)C2)[C@@H](O)[C@@H]1O,0.402498,bioactive set
IMG587,OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,-0.043286,bioactive set
IMG626,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.OC(=O)\C=C\C(=O)O,-0.701625,bioactive set
IMG921,[Br-].[Br-].C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C)(C)C1,-1.137719,bioactive set
IMG633,Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,-0.620867,bioactive set
IMG920,O.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O.OC(=O)[C@H](O)[C@@H](O)C(=O)O,0.68935,bioactive set
IMG632,Cl.Cl.Fc1ccc(cc1)C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1,-2.617205,bioactive set
IMG919,Oc1cc(O)cc(c1)C(O)CNC(C)(C)C.Oc1cc(O)cc(c1)C(O)CNC(C)(C)C.OS(=O)(=O)O,-0.023258,bioactive set
IMG631,Oc1ccc(cc1)C(O)C(C)N1CCC(CC1)Cc1ccccc1.OC(=O)C(O)C(O)C(=O)O,-0.041348,bioactive set
IMG1233,Cl.CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N,0.08205,bioactive set
IMG1234,Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,-0.031657,bioactive set
IMG582,OC(=O)C[C@H](NC(=O)C)C(=O)O,-0.695811,bioactive set
IMG773,Cl.CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,0.232583,bioactive set
IMG581,Cl.CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,0.896737,bioactive set
IMG1299,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,-0.089803,bioactive set
IMG1302,Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C)(C)C(=O)O,-0.192527,bioactive set
IMG548,Cl.NCCc1c[nH]c2ccc(O)cc12,-0.292021,bioactive set
IMG1433,Br.COC(=O)C1=CCCN(C)C1,0.091095,bioactive set
IMG549,Cl.CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1,2.405296,bioactive set
IMG1434,OC(=O)[C@@H](N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,-0.228061,bioactive set
IMG655,[O-][N+](=O)O.Clc1ccc(C(OCc2csc3c(Cl)cccc23)Cn2ccnc2)c(Cl)c1,0.030365,bioactive set
IMG654,CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC,16.517917,bioactive set
IMG1432,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-0.475503,bioactive set
IMG550,Cc1n[nH]c(=O)[nH]c1=O,0.08205,bioactive set
IMG1427,C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(C)c(O)c2C,1.510498,bioactive set
IMG737,CNCCC=C1c2ccccc2C=Cc2ccccc12,-0.065252,bioactive set
IMG969,Oc1ccc(cc1)[C@@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C,0.205448,bioactive set
IMG1226,CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,1.319909,bioactive set
IMG600,[Cl-].O.COc1cc2c(cc[n+]3c(C)c4cc(OC)c(OC)cc4cc23)cc1OC,0.700333,bioactive set
IMG855,Cl.O[C@@H](CNC(C)C)COc1cccc2ccccc12,-0.116938,bioactive set
IMG736,OCC(O)CNC(=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CC(O)CO)C(=O)C)c1I,-1.546031,bioactive set
IMG634,N#C[Co+]N1C2=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@H]([C@H](CC(=O)N)[C@@]5(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]5[C@@H](CO)O[C@@H]([C@@H]5O)n5cnc6cc(C)c(C)cc56)[C@@]1(C)[C@@](C)(CC(=O)N)[C@@H]2CCC(=O)N)[C@@H](CCC(=O)N)C4(C)C)[C@@H](CCC(=O)N)[C@]3(C)CC(=O)N,-0.375363,bioactive set
IMG739,Cl.CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1,-0.273931,bioactive set
IMG649,OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,10.198119,bioactive set
IMG546,Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C,9.725201,bioactive set
IMG1424,[O-][N+](=O)O.Clc1ccc(cc1)CCC(Cn1ccnc1)Sc1c(Cl)cccc1Cl,1.505975,bioactive set
IMG545,NCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)CCCCC(C)C)[C@@H](C)O)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O.OS(=O)(=O)O.OS(=O)(=O)O,-0.073005,bioactive set
IMG1430,OC(=O)\C=C/C(=O)O.NC12CC3CC(CC(C3)C2)C1.NC12CC3CC(CC(C3)C2)C1,-0.284268,bioactive set
IMG544,O.N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl,-0.598255,bioactive set
IMG1429,Cl.Cl.O1CCN(CC1)CCNc1nnc2c(CCCc3ccccc23)c1,0.295897,bioactive set
IMG543,Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(=O)[nH]c2ccccc12,-0.872832,bioactive set
IMG1428,CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O,-0.469688,bioactive set
IMG555,Cl.CN(C)CC/C=C1/c2ccccc2SCc2ccccc\12,-1.370948,bioactive set
IMG1425,Cl.CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,-0.148595,bioactive set
IMG1410,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO,3.749755,bioactive set
IMG1375,OC[C@H]1O[C@@H](Oc2cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4c3c(OC)c2OC)[C@H](O)[C@@H](O)[C@@H]1O,0.833422,bioactive set
IMG923,ClC(=C(Cl)c1cc(N)c(cc1S(=O)(=O)N)S(=O)(=O)N)Cl,2.752878,bioactive set
IMG700,CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F,-0.055561,bioactive set
IMG1531,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.[O-][N+](=O)O,-0.487132,bioactive set
IMG551,O=C(Nc1ccccn1)C1=C(O)c2sccc2S(=O)(=O)N1C,0.455475,bioactive set
IMG1530,OC(=O)\C=C\C(=O)O.OC1CCCc2nc3ccccc3c(N)c12,0.009691,bioactive set
IMG552,CCc1nccc(c1)C(=S)N,2.069343,bioactive set
IMG990,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,22.201341,bioactive set
IMG553,CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)C)c(/C=N\N1CCN(C)CC1)c(O)c4c3C2=O,1.544093,bioactive set
IMG1540,Cl.OC(COc1cccc2NC(=O)CCc12)CNC(C)(C)C,-0.208033,bioactive set
IMG554,c1scc(n1)c1nc2ccccc2[nH]1,-0.053623,bioactive set
IMG1539,Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12,1.507267,bioactive set
IMG460,COc1ccc(cc1)CN(CCN(C)C)c1ccccn1.OC(=O)\C=C\C(=O)O,-0.379886,bioactive set
IMG474,Cl.CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,-1.933023,bioactive set
IMG1311,O[C@H]1CCC(=C)/C(=C/C=C2/CCC[C@@]3(C)[C@H]/2CC[C@@H]3[C@H](C)\C=C\[C@H](C)C(C)C)\C1,-0.576289,bioactive set
IMG931,Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,-0.680951,bioactive set
IMG718,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0.080758,bioactive set
IMG457,O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@H]21,-2.189511,bioactive set
IMG454,OC(=O)\C=C\C(=O)O.C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1,0.395391,bioactive set
IMG463,COCCCN1C[C@H](NCC)c2cc(sc2S1(=O)=O)S(=O)(=O)N,-0.002584,bioactive set
IMG924,CNCCc1ccccn1.CS(=O)(=O)O.CS(=O)(=O)O,-1.102831,bioactive set
IMG991,OC[C@H]1O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@H](C)C(=O)O)[C@@H]1O,-0.170561,bioactive set
IMG908,CO.CO[C@@H](=O)[C@H]1C(=CC=C2C3=Cc4[nH]c(C=C5N=C(C=c6[nH]c(=CC(=N3)[C@]12C)c(C)c6CCC(=O)O)C(=C5C)CCC(=O)O)c(C=C)c4C)C(=O)OC,0.499407,bioactive set
IMG913,C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H]3O[C@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O,-1.040809,bioactive set
IMG1015,Cl.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C1C=Nc2ccccc12,-0.502638,bioactive set
IMG922,NCCO.Cc1cc(=O)n(O)c(c1)C1CCCCC1,-0.980725,bioactive set
IMG1001,Nc1nc(cs1)/C(=N\OCC(=O)O)\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C,-0.928394,bioactive set
IMG925,CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O,-1.591255,bioactive set
IMG650,OC[C@H]1OC(O)[C@H](NC(=O)c2c(I)c(NC(=O)C)c(I)c(N(C)C(=O)C)c2I)[C@@H](O)[C@@H]1O,0.406374,bioactive set
IMG1445,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,1.577688,bioactive set
IMG898,OC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,-0.030365,bioactive set
IMG1296,Cl.Clc1cccc(Cl)c1NC1=NCCN1,-0.601486,bioactive set
IMG1458,O.O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SCC(=C3C(=O)O)CSc2nnnn2C)c2ccc(O)cc2)C(=O)C1=O,-0.817271,bioactive set
IMG1447,OCC(O)CN1CCN(CC1)c1ccccc1,-0.427048,bioactive set
IMG1457,Cl.O[C@H]([C@@H](C)N)c1ccccc1,0.989124,bioactive set
IMG1444,N#C/N=C(\Nc1ccncc1)/NC(C)C(C)(C)C,0.007753,bioactive set
IMG1456,OC[C@H](O)[C@H]1OC(=O)C(=C1O)O,-0.059438,bioactive set
IMG1459,Cl.Clc1cccc(c1)C(=O)C(C)NC(C)(C)C,-0.105954,bioactive set
IMG1141,Clc1ccc2oc(N)nc2c1,-0.83213,bioactive set
IMG653,OC(=O)c1cc(N2CCCC2)c(Oc2ccccc2)c(c1)S(=O)(=O)N,3.050068,bioactive set
IMG1451,Cl.CC(N)COc1c(C)cccc1C,1.221061,bioactive set
IMG1305,CCOc1cc(ccc1C(=O)O)CC(=O)N[C@@H](CC(C)C)c1ccccc1N1CCCCC1,-0.640249,bioactive set
IMG1448,Cl.O=C(OCCN1CCCCC1)c1cccc2c1oc(c1ccccc1)c(C)c2=O,0.299128,bioactive set
IMG1452,OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)[C@@H](NC)[C@H](O)[C@H]1O.OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)[C@@H](NC)[C@H](O)[C@H]1O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O,1.569935,bioactive set
IMG1449,CCCCOc1ccc(cc1)CC(=O)NO,2.130073,bioactive set
IMG1455,Cl.COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C1CCCO1,-0.859911,bioactive set
IMG1446,CCC1(CCC(=O)NC1=O)c1ccc(N)cc1,-0.431571,bioactive set
IMG1454,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,-0.371487,bioactive set
IMG749,[Cl-].C/C=C1/C[N+]2(C)CC[C@]34C(=C(C=O)[C@H]/1C[C@H]24)NC1=[C@@H]3C=CC=C1,1.60647,bioactive set
IMG803,COC[C@]12C[CH][C@@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](O)([C@H]5[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@H]4N(CC)C1,-0.915364,bioactive set
IMG484,COc1cc2c(cc1O)C[C@@H]1N(C)CCc3cc(O)c(OC)c2c13,-0.457161,bioactive set
IMG1096,C[n+]1cccc(c1)C(=O)[O-],-0.974521,bioactive set
IMG822,COc1c(OC)ccc2CC3N(CCc4cc5OCOc5cc34)Cc12,-1.364627,bioactive set
IMG1095,Cl.COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0.052749,bioactive set
IMG683,O=C1CC[C@]2(C)C(=C1)C=C[C@H]1[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)CC[C@@H]21,1.4214,bioactive set
IMG1098,COc1cc(ccc1OC)CC1N(C)CCc2cc(OC)c(OC)cc12,-0.045001,bioactive set
IMG858,O=S(Cc1nccc(OCC(F)(F)F)c1C)c1nc2ccccc2[nH]1,0.518701,bioactive set
IMG857,[Cl-].NC(=O)OC(C)C[N+](C)(C)C,-0.01654,bioactive set
IMG1173,[Na+].CO/N=C(/c1ccco1)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)N,-1.245867,bioactive set
IMG1093,[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-0.596484,bioactive set
IMG820,CO[C@H]1C[C@@]23OCO[C@]43[C@@H](OC(=O)C)[C@@H]3[C@@]5(C)CC[C@@H](OC)[C@@]3([C@@H]4N(CC)C5)[C@]3(O)C[C@H]1[C@H](OC)[C@H]23,1.611983,bioactive set
IMG1471,O=C1C=C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]23)N1,0.504844,bioactive set
IMG826,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC\1=O)[C@@H]23,-0.103412,bioactive set
IMG1470,Cl.CCCCOc1ccc(OCCCN2CCOCC2)cc1,1.726124,bioactive set
IMG824,COC(=O)[C@]1(O)C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23,1.160932,bioactive set
IMG1469,Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1,-0.258084,bioactive set
IMG828,O.Br.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,-0.410372,bioactive set
IMG1135,[O-][N+](=O)O.Clc1ccc(cc1)CSC(Cn1cncc1)c1ccc(Cl)cc1Cl,-1.19282,bioactive set
IMG1132,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,-1.425423,bioactive set
IMG1198,Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N,0.405156,bioactive set
IMG1369,Oc1ccc2c(CC=C3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)c1,2.011477,bioactive set
IMG691,[I-].NC(=O)C(CC[N+](C)(C(C)C)C(C)C)(c1ccccc1)c1ccccc1,0.253018,bioactive set
IMG984,CN(C)[C@@H]1C(=C(C(=O)NCN2CCCC2)C(=O)[C@]2(O)[C@@H]1CC1C(=C2O)C(=O)c2c(O)cccc2[C@@]1(C)O)O,-0.357771,bioactive set
IMG503,Cl.[O-]C(=O)[C@@H]1CCC[N+]1(C)C,-0.341231,bioactive set
IMG643,Cl.OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1,-0.956193,bioactive set
IMG504,Cl.OCc1c(CO)cnc(C)c1O,0.157354,bioactive set
IMG642,OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,0.530175,bioactive set
IMG902,O[C@H]1CC(O)(C[C@H](O)C1O)C(=O)O,0.047236,bioactive set
IMG502,COc1ccc2[nH]c3C(=NCCc3c2c1)C,-1.812252,bioactive set
IMG900,N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl,-0.18045,bioactive set
IMG505,O=c1cccc2[C@H]3CNC[C@H](C3)Cn12,-0.074952,bioactive set
IMG641,CC(Cc1ccccc1)N(C)Cc1c(C(C)C)c(=O)n(c2ccccc2)n1C,-1.375952,bioactive set
IMG462,Cn1cnc2c1c(=O)[nH]c(=O)n2C,-0.596335,bioactive set
IMG1223,Cc1onc(c1)C(=O)NNCc1ccccc1,0.0,bioactive set
IMG482,COc1ccc2c(c1)[nH]c1[C@H]3C[C@H]4[C@H](C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21,0.152288,bioactive set
IMG1224,O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@H]23)C1,-0.259723,bioactive set
IMG595,NC(=N)NCCCCNC(=N)N.OS(=O)(=O)O,1.373568,bioactive set
IMG1225,COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1.OC(=O)\C=C\C(=O)O,0.459545,bioactive set
IMG593,Cl.OC[C@@H](C(=O)OC1C[C@H]2[C@H]3O[C@H]3[C@@H](C1)N2C)c1ccccc1,-0.000298,bioactive set
IMG1552,C/C=C(\c1ccc(O)cc1)/C(=C\C)\c1ccc(O)cc1,-0.023692,bioactive set
IMG646,OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-0.275965,bioactive set
IMG1554,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1.CS(=O)(=O)O,-0.099687,bioactive set
IMG864,CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O,0.243481,bioactive set
IMG1354,[Cl-].CC(=O)OC(C)C[N+](C)(C)C,-0.037997,bioactive set
IMG1345,[Na+].CCN1CCN(C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])C(=O)C1=O,-1.158995,bioactive set
IMG761,O.O=C1C(=C(O)C(=O)C(=C1O)O)O,-0.091194,bioactive set
IMG1346,CC\C(=C(\CC)/c1ccc(O)cc1)\c1ccc(O)cc1,0.107138,bioactive set
IMG702,OC(=O)C(C)c1ccc(cc1)N1Cc2ccccc2C1=O,-1.006111,bioactive set
IMG1347,COc1ccc(cc1)C(=C(Cl)c1ccc(OC)cc1)c1ccc(OC)cc1,-0.089108,bioactive set
IMG699,[Na+].[Na+].[O-]C(=O)CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(=O)[O-])C1(C)C,-0.54895,bioactive set
IMG1473,[Na+].CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,-0.258233,bioactive set
IMG891,OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6N7C[C@@H](C)CC[C@@H]7[C@@H](C)[C@@H]6[C@@]5(C)CC[C@H]34)C2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,0.810313,bioactive set
IMG1526,C1CC[C@@H](NC1)c1cccnc1,-1.069738,bioactive set
IMG1097,O.OC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,-0.306363,bioactive set
IMG684,COc1c(OC)cc2CCN(C)[C@H]3Cc4ccc(OC)c(c4)Oc4ccc(cc4)C[C@@H]4N(C)CCc5cc(OC)c(Oc1c23)cc45,-0.07376,bioactive set
IMG1090,C/C=C1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC\1=O)[C@@H]23,-0.099091,bioactive set
IMG805,N#Cc1c(OC)ccn(C)c1=O,-0.733126,bioactive set
IMG1089,Cc1cccc(C)c1NC1=NCCCS1,-0.786024,bioactive set
IMG685,O=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12,0.000298,bioactive set
IMG1092,COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c2c1O)c34,-0.455373,bioactive set
IMG686,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,0.15348,bioactive set
IMG1091,Cl.COc1ccc(cc1OC)C(=O)OC1C[C@H]2CC[C@H](C1)N2C,-0.259127,bioactive set
IMG687,CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12,0.000298,bioactive set
IMG1094,CN1CC[C@]23[C@@H]4Nc5ccccc5[C@]3(CCN4C)[C@@H]1Nc1ccccc21,1.221281,bioactive set
IMG688,Cn1c(cc(=O)c2ccccc12)c1ccc2OCOc2c1,-0.90091,bioactive set
IMG841,CN(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1,0.023692,bioactive set
IMG1186,CN1C(=O)CC(c2ccccc2)C1=O,-1.390406,bioactive set
IMG755,OC[C@@]12CC[C@@H](C(=C)C)[C@@H]2[C@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1,-1.618092,bioactive set
IMG511,O[C@@H]1[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)O[C@@H]([n+]2cccc(c2)C(=O)N)[C@@H]1O,-0.503354,bioactive set
IMG1489,[Na+].O=C(N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])[C@H](NC(=O)N1CCNC1=O)c1ccccc1,-0.105052,bioactive set
IMG1032,Nc1ccc(cc1)S(=O)(=O)Nc1nnc(C)s1,-0.558189,bioactive set
IMG1079,[Br-].O=C(OC1C[N+]2(C)CCC1CC2)C(O)(c1ccccc1)c1ccccc1,0.618389,bioactive set
IMG903,O=C1CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@@H]4C(=O)C)[C@@H]3C[C@H](C)C2=C1,25.879941,bioactive set
IMG1082,COc1ncnc(c1)NS(=O)(=O)c1ccc(N)cc1,-0.524811,bioactive set
IMG1476,CNCC(O)C(O)C(O)C(O)CO.OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F,1.691703,bioactive set
IMG840,CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@H]2C[C@]34O[C@@]5(O)[C@H](CC[C@@]4(C)[C@@H]5[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]12O)OC(=O)[C@](C)(O)CC,-0.052302,bioactive set
IMG1472,O=C1C=C[C@@]2(C)C(=C1)[C@@H](C)C[C@H]1[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]21F,22.964425,bioactive set
IMG1367,Cl.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)[C@@H]([C@@H](O)[C@H]12)[C@H](N(C)C)C(=C(C(=O)N)C3=O)O,-3.090156,bioactive set
IMG690,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12CC,-2.394878,bioactive set
IMG1368,Cl.Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1,-0.91447,bioactive set
IMG689,O=C(Nc1ccc(cc1)C(F)(F)F)c1cnoc1C,0.463419,bioactive set
IMG1034,CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,28.394772,bioactive set
IMG692,CCC(=O)O[C@]1([C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC,47.209436,bioactive set
IMG481,O=C(N[C@H](CCC(=O)O)C(=O)O)C[C@H](NC(=O)C)C(=O)O,-2.962753,bioactive set
IMG1366,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,-1.639401,bioactive set
IMG695,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,28.958027,bioactive set
IMG1468,[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-],-0.854122,bioactive set
IMG1412,Cl.COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0.164655,bioactive set
IMG1520,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,0.694682,bioactive set
IMG1418,Cl.OC(CC1CCCC(CC(O)c2ccccc2)N1C)c1ccccc1,-0.101624,bioactive set
IMG1518,OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c(=O)cc(oc12)c1ccc(O)cc1,1.419612,bioactive set
IMG1417,Cl.COc1ccc(cc1OC)Cc1nccc2cc(OC)c(OC)cc12,1.46506,bioactive set
IMG1519,C=C[C@]12CN(C)[C@@H]3[C@H]4COC(CC14)[C@]1(C(=O)Nc4ccccc14)[C@@H]23,-0.145731,bioactive set
IMG1188,Cl.CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,1.354942,bioactive set
IMG1415,Cl.COc1c(OC)ccc2[C@H](OC(=O)c12)[C@@H]1N(C)CCc2cc3OCOc3cc12,-0.504546,bioactive set
IMG1187,OCCNC(=O)c1c(I)c(NC(=O)CNC(=O)c2c(I)c(C(=O)NC)c(I)c(N(C)C(=O)C)c2I)c(I)c(C(=O)O)c1I,-2.382212,bioactive set
IMG533,[Na+].CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]1CC[C@](O)(CC)[C@H](C)O1)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-],-0.581136,bioactive set
IMG1281,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O,3.10461,bioactive set
IMG1438,ClC(Cl)C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N,-0.000298,bioactive set
IMG514,[Br-].O=C(OC1CC[N+](C)(C)C1)C(O)(C1CCCC1)c1ccccc1,-0.107138,bioactive set
IMG1426,Clc1cc2N=C(CSCc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N,0.776935,bioactive set
IMG515,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,0.0,bioactive set
IMG899,[Br-].O=C(OCC[N+](C)(C(C)C)C(C)C)C1c2ccccc2Oc2ccccc12,2.288485,bioactive set
IMG523,[Na+].CO[C@@H]([C@H](C)C(=O)[O-])[C@H](C)[C@H]1O[C@@]2(CC[C@](C)(O2)[C@H]2CC[C@](CC)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)C[C@H](O)[C@H]1C,-0.481449,bioactive set
IMG1400,CCN(CC)CCc1onc(n1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.76263,bioactive set
IMG513,[Na+].O[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C,0.764716,bioactive set
IMG652,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,-1.388469,bioactive set
IMG1522,Cn1ccnc1S,-0.42721,bioactive set
IMG573,O=C1N[C@@H](C)C(=O)N1,2.287889,bioactive set
IMG1523,O=c1oc2ccccc2c(O)c1Cc1c(=O)oc2ccccc2c1O,-0.472658,bioactive set
IMG846,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N.OS(=O)(=O)O,-0.625541,bioactive set
IMG711,Cl.CC(CNC1CCCCC1)OC(=O)c1ccccc1,0.113992,bioactive set
IMG823,OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc(N)nc1=O,-0.930116,bioactive set
IMG1521,O.O.O.[Na+].[Na+].O[Hg]c1c([O-])c(Br)cc2c1Oc1cc([O-])c(Br)cc1C12OC(=O)c2ccccc12,-0.318284,bioactive set
IMG1474,CC(=O)Nc1ccc(O)cc1,1.845332,bioactive set
IMG1189,O=c1[nH]cc(cc1N)c1ccncc1,0.0,bioactive set
IMG645,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,-0.91596,bioactive set
IMG448,[Cl-].NC(=O)OCC[N+](C)(C)C,-0.68291,bioactive set
IMG1021,[Br-].CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,-0.853823,bioactive set
IMG863,OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc12,0.824171,bioactive set
IMG979,Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12,-0.316049,bioactive set
IMG1340,O.O.Cl.Oc1ccc2c(c1)[nH]c1C(=NCCc21)C,-0.681569,bioactive set
IMG843,O[C@H]1[C@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc12,0.034719,bioactive set
IMG763,Cl.CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12,0.872748,bioactive set
IMG1342,Cl.COc1ccc2c(c1)[nH]c1c(C)nccc21,-1.153332,bioactive set
IMG1078,Br.N#Cc1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1,-1.085682,bioactive set
IMG1343,O.Cl.Oc1ccc2c(c1)[nH]c1c(C)nccc21,0.026524,bioactive set
IMG1075,COc1cc(ccc1O)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C,-0.435852,bioactive set
IMG1337,Cc1c2cnccc2c(C)c2[nH]c3ccccc3c12,0.75056,bioactive set
IMG1077,Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12,0.212487,bioactive set
IMG1129,[Na+].[O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N12)C[n+]1ccc(cc1)C(=O)N,0.011623,bioactive set
IMG506,Cl.O=C1CC2CCCC(C1)N2C,0.064372,bioactive set
IMG640,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,-0.837134,bioactive set
IMG507,O=C(OCc1ccccc1)CNC(=O)C(CSC(=O)C)Cc1ccccc1,0.720162,bioactive set
IMG639,[Cl-].Cc1cc(ccc1OCCOCC[N+](C)(C)Cc1ccccc1)C(C)(C)CC(C)(C)C,2.047686,bioactive set
IMG508,OC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3[nH]c(N)nc(=O)c3n2)cc1)C(=O)O,0.06616,bioactive set
IMG638,Cl.CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,0.522427,bioactive set
IMG509,Br.C[C@@H]1NCCc2cc(O)c(O)cc12,-0.874834,bioactive set
IMG571,Cl.CN1CCC(CC1)OC(c1ccccc1)c1ccccc1,-0.546268,bioactive set
IMG909,CN(C)Cc1c[nH]c2ccccc12,-0.645657,bioactive set
IMG648,[Cl-].C[N+](C)(CCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C)Cc1ccccc1,0.551335,bioactive set
IMG1408,CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1OCOc21,1.424976,bioactive set
IMG1525,COc1ccc2c(nc3occc3c2OC)c1OC,1.248698,bioactive set
IMG1411,Cl.O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1,-0.001192,bioactive set
IMG1513,COC[C@]12CC[C@@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@]7(OCO[C@]7([C@@H](O)[C@H]23)[C@H]4N(CC)C1)[C@H]5[C@H]6OC,-1.360455,bioactive set
IMG1414,[Cl-].COc1c(OC)ccc2cc3[n+](CCc4cc5OCOc5cc34)cc12,-0.10833,bioactive set
IMG1514,COc1c(ccc2c1nc1occc1c2OC)OC[C@@H](O)C(C)(C)O,-0.00149,bioactive set
IMG1413,O.CN1Cc2c(ccc3OCOc23)[C@H]2[C@@H](O)Cc3cc4OCOc4cc3[C@@H]12,0.000596,bioactive set
IMG1515,Cl.C[C@H]1CCC[C@@H](C)N1,-0.15348,bioactive set
IMG1409,Br.COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24,-1.55074,bioactive set
IMG1516,COc1cc(=O)n(C)c2c(cccc12)OCC(O)C(C)(C)O,1.219194,bioactive set
IMG1013,CC[C@]12CCCN3CCc4c5ccccc5n(C(=O)C1)c4[C@H]23,-0.117121,bioactive set
IMG743,Cl.O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@H]23,3.848613,bioactive set
IMG807,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,-0.142602,bioactive set
IMG744,CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]24)[C@@H]13)[C@H]5C6O,3.39026,bioactive set
IMG644,[Na+].N#CCSCC(=O)N[C@]1(OC)C(=O)N2C(=C(CS[C@H]12)CSc1nnnn1C)C(=O)[O-],1.122487,bioactive set
IMG1080,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,0.736851,bioactive set
IMG501,Cl.Cc1nccc2c1[nH]c1ccccc21,0.889884,bioactive set
IMG745,CO[C@H](C)[C@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12,-0.562659,bioactive set
IMG1130,O.[Na+].CCCC(=O)O[C@@H]1[C@@H]2COP(=O)([O-])O[C@H]2O[C@H]1n1cnc2c(ncnc12)NC(=O)CCC,0.083147,bioactive set
IMG836,OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,18.015974,bioactive set
IMG1439,[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C(=O)[O-])COc1cccc2oc(cc(=O)c12)C(=O)[O-],1.531518,bioactive set
IMG1118,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(=O)[C@H](O)[C@@H](O)C(=O)O,-0.214573,bioactive set
IMG1133,O.OCC1OC2C(OC(=O)c3cc(O)c(OC)c(O)c23)C(O)C1O,-0.260021,bioactive set
IMG838,OC[C@H]1O[C@H](O)[C@H](NC(=O)N(C)N=O)[C@@H](O)[C@@H]1O,7.831633,bioactive set
IMG1084,Cl.c1cnc(nc1)N1CCN(CC1)Cc1ccc2OCOc2c1,-2.383404,bioactive set
IMG567,[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1cnc2ccccc2n1,0.25719,bioactive set
IMG1479,Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1,-0.935034,bioactive set
IMG706,Cl.CCOc1ccc(cc1OCC)Cc1nccc2cc(OCC)c(OCC)cc12,-0.988081,bioactive set
IMG1348,O=C1OCCC(C)(O)C1,0.0,bioactive set
IMG534,O=C1NC(=O)C(C)(C)O1,1.372823,bioactive set
IMG572,Oc1cc(O)c2c(=O)cc(oc2c1)c1ccc(O)c(O)c1,0.98063,bioactive set
IMG1099,O=C1NC(=O)CC(C1)C[C@@H](O)[C@@H]1C[C@@H](C)C[C@H](C)C1=O,-1.540757,bioactive set
IMG1475,O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)c1ccccc1C(=O)O,0.74758,bioactive set
IMG1517,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,0.07376,bioactive set
IMG1218,c1coc(c1)CNc1ncnc2nc[nH]c12,-0.311877,bioactive set
IMG1416,COc1c(OC)c(OC)cc2CC[C@H](N)c3cc(=O)c(O)ccc3c12,0.909255,bioactive set
IMG982,O.[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0.033378,bioactive set
IMG1025,Cl.O=C1OC(CN2CCOCC2)CN1\N=C\c1ccc(o1)[N+](=O)[O-],-1.259576,bioactive set
IMG980,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,-0.462376,bioactive set
IMG1023,Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1,0.0,bioactive set
IMG1404,CN(C)CC(C)CN1c2ccccc2Sc2ccccc12.CN(C)CC(C)CN1c2ccccc2Sc2ccccc12.CN(C)CC(C)CN1c2ccccc2Sc2ccccc12.OC(=O)C(O)C(O)C(=O)O,-1.875133,bioactive set
IMG1022,Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1,-1.02727,bioactive set
IMG1442,Cl.O[C@@H](CNC(C)C)COc1cccc2ccccc12,-0.984803,bioactive set
IMG1363,Cl.O=C(N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC1OC(=O)c2ccccc12)[C@H](N)c1ccccc1,0.160781,bioactive set
IMG1020,CCCCOC(=O)c1ccc(N)cc1,0.207421,bioactive set
IMG1407,COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1.CS(=O)(=O)O,-2.763825,bioactive set
IMG698,[Na+].Clc1ccc(cc1)C(=O)c1c(C)cc(CC(=O)[O-])n1C,0.464164,bioactive set
IMG1371,O.O.[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC(=O)[O-])n1C,-3.097904,bioactive set
IMG694,Cl.Cl.CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,-1.265387,bioactive set
IMG1370,Cl.O[C@@H](COc1cccc2C(=O)CCCc12)CNC(C)(C)C,-2.335572,bioactive set
IMG697,Cl.CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,-2.816723,bioactive set
IMG1373,COCCOCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](OC2O[C@@H](C)[C@H](O)[C@](C)(OC)C2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]\1C,1.1882,bioactive set
IMG696,[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1nc(C)cc(C)n1,-1.11459,bioactive set
IMG1372,CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C)C(=O)COC(=O)CC,16.890208,bioactive set
IMG693,OCC(O)COc1ccccc1OC,1.524813,bioactive set
IMG1053,[Na+].CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,1.296381,bioactive set
IMG658,CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c4ccccc4)c3C)[n+]2C)c1.CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c4ccccc4)c3C)[n+]2C)c1.CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c4ccccc4)c3C)[n+]2C)c1.[O-]C(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(=O)[O-])c1O,-2.075849,bioactive set
IMG1461,[Na+].COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)[O-],0.259574,bioactive set
IMG1228,Cl.CNC1(C)C2CCC(C2)C1(C)C,0.135449,bioactive set
IMG1437,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,0.160632,bioactive set
IMG1221,Cl.Clc1ccc(cc1)C(OCCN1CCCCC1)c1ccccc1,0.550739,bioactive set
IMG985,OCC(CO)NC(=O)c1c(I)c(C(=O)NC(CO)CO)c(I)c(NC(=O)[C@H](C)O)c1I,0.047534,bioactive set
IMG461,[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12,-1.321117,bioactive set
IMG647,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,-0.851588,bioactive set
IMG449,O.Cn1c(=O)n(C)c2nc[nH]c2c1=O,-0.524811,bioactive set
IMG1222,Cl.O=C(OC1CC(C)N(C)C(C)(C)C1)C(O)c1ccccc1,-1.817765,bioactive set
IMG525,Cl.CCCCc1cc2ccccc2c(OCCN(C)C)n1,-0.698556,bioactive set
IMG1464,O=C[C@@]12CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1,-1.991808,bioactive set
IMG1353,OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](N)C[C@@H](N)[C@@H]2O)[C@H](O)[C@@H]1O.OS(=O)(=O)O,0.800925,bioactive set
IMG1339,[Br-].[Br-].O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C,-0.437938,bioactive set
IMG1071,COc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1,-0.941441,bioactive set
IMG1336,O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc12,-0.788557,bioactive set
IMG1072,Nc1ccc(cc1)S(=O)(=O)Nc1nccc(C)n1,-0.011623,bioactive set
IMG1333,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,-0.659664,bioactive set
IMG1073,O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,-0.178513,bioactive set
IMG1306,OC(=O)c1ccccc1OP(=O)(O)O,-0.155268,bioactive set
IMG1074,CCN1C(=O)NC(c2ccccc2)C1=O,-0.940845,bioactive set
IMG752,CO[C@H]1C=C2CCN(C)[C@H]2C2[C@@H]1OC(=O)c1cc3OCOc3cc21.[O-][N+](=O)O,1.864256,bioactive set
IMG1341,O.O.Cl.COc1ccc2c(c1)[nH]c1C(=NCCc21)C,1.406946,bioactive set
IMG1332,CC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(=O)C,15.43841,bioactive set
IMG1501,OC(COc1cccc2CC(O)C(O)Cc12)CNC(C)(C)C,-0.888692,bioactive set
IMG992,C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,1.728955,bioactive set
IMG1259,CN(C)/N=N/c1[nH]cnc1C(=O)N,-1.518852,bioactive set
IMG1212,[Br-].O=C(OC1CCC[N+](C)(C)C1)C(O)(c1ccccc1)c1ccccc1,-0.225898,bioactive set
IMG662,Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C,0.253316,bioactive set
IMG1482,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,1.122189,bioactive set
IMG1481,Cl.O=C1[C@@H](\N=C\N2CCCCCC2)[C@H]2SC(C)(C)[C@H](C(=O)OCOC(=O)C(C)(C)C)N12,-0.328566,bioactive set
IMG1266,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,-0.523619,bioactive set
IMG1556,CC(=C)[C@@H]1[C@@H]2OC(=O)[C@@H]1[C@]1(O)C[C@@H]3O[C@]43C(=O)O[C@H]2[C@]14C,55.848103,bioactive set
IMG1210,CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O,4.0085,bioactive set
IMG809,[O-][N+](=O)c1nccn1CC(=O)NCCO,-0.553272,bioactive set
IMG660,Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12,-1.315752,bioactive set
IMG1211,NCCC(O)C(=O)N[C@@H]1C[C@H](N)[C@@H](OC2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](OC2O[C@H](CO)C(O)[C@H]2O)[C@H]1O.OS(=O)(=O)O.OS(=O)(=O)O,0.747878,bioactive set
IMG636,[Cl-].COc1cc2CC[n+]3cc4c(ccc(OC)c4OC)cc3c2cc1OC,0.199225,bioactive set
IMG1219,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,-0.129638,bioactive set
IMG1261,CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(=O)C.OC(=O)\C=C\C(=O)O,-0.723738,bioactive set
IMG1214,ClCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C,78.575007,bioactive set
IMG1260,[Br-].OCC(C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C(C)C)c1ccccc1,-0.31143,bioactive set
IMG1215,O=CN(Cc1cnc(C)nc1N)\C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)\C,0.160334,bioactive set
IMG635,Cl.COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,1.495905,bioactive set
IMG1216,Cl.N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc1ccccc1,1.519299,bioactive set
IMG1262,Cl.COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,-0.157056,bioactive set
IMG1217,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4[C@@H](O)C[C@H](O[C@H]5CC[C@@]6(C)[C@H](CC[C@]7(C)[C@]6(C)C[C@@H](O)[C@]6(C)[C@H](CC[C@]76O)C6=CC(=O)OC6)C5)O[C@@H]4C)O[C@@H]3C)C[C@@H]2OC(=O)C)[C@H](O)[C@@H](O)[C@@H]1O,-1.836987,bioactive set
IMG1014,COc1c(OC)cc(\C=C/C(=O)N2CCC=CC2=O)cc1OC,1.420208,bioactive set
IMG748,OC(=O)C(O)C(O)C(=O)O.CN1C(C)(C)CCCC1(C)C,-0.033378,bioactive set
IMG1329,COC[C@]12CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]24)[C@H]3N(CC)C1)[C@H]5[C@H]6OC(=O)C,0.01654,bioactive set
IMG486,COc1cc2CCN3Cc4c(ccc(OC)c4O)C[C@H]3c2cc1O,-0.011921,bioactive set
IMG1328,OC(=O)\C=C/C(=O)O.Oc1ccc2N(C)[C@@H]3N(C)CC[C@@]3(C)c2c1,-2.042173,bioactive set
IMG1016,CC[C@H]1C2C[C@@H]3N([C@@H]4C[C@]5([C@H](O)C24)[C@H]2=CC=CC=C2N(C)[C@@H]35)[C@@H]1O,-0.677098,bioactive set
IMG750,O.O[C@H]1CC(=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12)C,-0.223961,bioactive set
IMG1017,O=C1O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@H]23,-0.483684,bioactive set
IMG747,[Cl-].[Cl-].CC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@H]1CC[C@@](C(=O)OC3C[C@H]4CC[C@H](C3)[N+]4(C)CC)(C3=CC=CC=C3)c3ccccc13)C2,-1.331547,bioactive set
IMG1120,OC(=O)C(C)c1ccc(cc1)C(=O)c1cccs1,-0.154672,bioactive set
IMG835,[K+].[K+].OC[C@H]1O[C@H](O[C@@H]2C[C@@H](C(=O)O)[C@H]3CC[C@]45C[C@@H](CC[C@H]5[C@]3(C)C2)C(=C)[C@@H]4O)[C@H](OC(=O)CC(C)C)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-],-0.000596,bioactive set
IMG1355,O.Oc1cc2OC(c3ccc(O)c(O)c3)C(O)Cc2c(O)c1,-0.002682,bioactive set
IMG521,[Ca+2].O=CN1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CNc2[nH]c(N)nc(=O)c12,-1.246761,bioactive set
IMG829,OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(C)c(C)cc2nc2c(=O)[nH]c(=O)nc12,-0.549695,bioactive set
IMG1467,[Na+].Cn1n(c2ccccc2)c(=O)c(N(C)CS(=O)(=O)[O-])c1C,-0.172255,bioactive set
IMG830,SCC(Cc1ccccc1)C(=O)NCC(=O)O,0.140367,bioactive set
IMG1466,CCOC(=O)c1ccc(N)cc1,1.733873,bioactive set
IMG831,Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(c1)OC(=O)C(C)(C)C,-0.053047,bioactive set
IMG1465,Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1,1.315603,bioactive set
IMG832,[Cl-].Cl.OCCc1sc[n+](Cc2cnc(C)nc2N)c1C,0.61213,bioactive set
IMG1229,Cl.CNNCc1ccc(cc1)C(=O)NC(C)C,-1.723293,bioactive set
IMG1230,NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)/C(=C\NC(=O)N)\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)[C@H]1C[C@H](O)N=C(N)N1.OS(=O)(=O)O,0.640591,bioactive set
IMG837,CC(=O)O.O=C(NCC1CCCCN1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F,2.133814,bioactive set
IMG1338,OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.N1CCN(CC1)c1ccc2ccccc2n1,1.196843,bioactive set
IMG834,[Na+].O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(=C(CS[C@H]12)CSc1nnc(C)s1)C(=O)[O-],0.958577,bioactive set
IMG1076,CCN1C[C@]2(C)CC[C@@H](O)[C@@]34[C@H]1[C@H](C[C@H]24)[C@]12C[C@H]([C@@H](O)C[C@@H]32)C(=C)[C@H]1O,0.571451,bioactive set
IMG1081,Cl.C1CN=C(N1)C1CCCc2ccccc12,-0.911937,bioactive set
IMG1190,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,1.06348,bioactive set
IMG1352,Cl.CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O,0.0,bioactive set
IMG1191,CC(=O)\N=c1/sc(nn/1C)S(=O)(=O)N,-0.196692,bioactive set
IMG1174,[K+].CC(Oc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-],0.803756,bioactive set
IMG659,CCOC(=O)c1cncn1[C@@H](C)c1ccccc1,0.235882,bioactive set
IMG1271,[O-][N+](=O)c1cc(ccc1O)[As](=O)(O)O,0.160781,bioactive set
IMG1172,C=CCSCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N,-1.928777,bioactive set
IMG1192,CCC1(CC)C(=O)NC=CC1=O,-0.882135,bioactive set
IMG1325,COc1ccc(nn1)NS(=O)(=O)c1ccc(N)cc1,-1.259576,bioactive set
IMG712,ClCCNP1(=O)OCCCN1CCCl,0.299807,bioactive set
IMG1344,O.O.[Ca+2].CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1.CC(C(=O)[O-])c1cccc(Oc2ccccc2)c1,0.074952,bioactive set
IMG524,NCCCCC(NCNC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O)C(=O)O,0.42721,bioactive set
IMG1349,Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1,-0.441664,bioactive set
IMG859,OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO,-0.718374,bioactive set
IMG717,[Na+].CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(=C(COC(=O)N)CS[C@H]12)C(=O)[O-],-1.608705,bioactive set
IMG1351,Cl.CN(C)[C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(O)C(=C3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1C3=O)O)O,0.002086,bioactive set
IMG704,CCCCN(CCCOC(=O)c1ccc(N)cc1)CCCC,-0.958875,bioactive set
IMG1350,Cl.Nc1ccc(/N=N\c2ccccc2)c(N)n1,0.419014,bioactive set
IMG1196,Cl.CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,-0.967965,bioactive set
IMG1165,COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(N)cc1,0.229325,bioactive set
IMG1195,OC(=O)\C=C\C(=O)O.CN(C)CC(C)CN1c2ccccc2CCc2ccccc12,-1.577711,bioactive set
IMG1170,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12,2.085833,bioactive set
IMG1194,CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N1CCCC1,0.710477,bioactive set
IMG1171,CNC(C)(C)Cc1ccccc1.CNC(C)(C)Cc1ccccc1.OS(=O)(=O)O,-0.922219,bioactive set
IMG1193,Cl.Cl.CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@@H]2[C@@H](NC)[C@H]1O,-0.95366,bioactive set
IMG1168,NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C.CS(=O)(=O)O,0.558189,bioactive set
IMG1197,O=C1OCCN1/N=C\c1ccc(o1)[N+](=O)[O-],-1.548803,bioactive set
IMG1164,Nc1ccc(cc1)S(=O)(=O)N,-0.762183,bioactive set
IMG1528,CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12,0.106095,bioactive set
IMG1360,[Na+].[O-]C(=O)C[C@@H](O)C[C@@H](O)/C=C/c1c(c2ccc(F)cc2)c2ccccc2n1C(C)C,0.258233,bioactive set
IMG943,O=C1N[C@@H](C)C(=O)N1,-0.119058,bioactive set
IMG983,OCC(O)CNC(=O)c1c(I)c(N(CC(O)CN(C(=O)C)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)C(=O)C)c(I)c(C(=O)NCC(O)CO)c1I,0.129638,bioactive set
IMG1028,COc1cnc(nc1)NS(=O)(=O)c1ccc(N)cc1,-0.914768,bioactive set
IMG978,Cl.O[C@H](COc1cccc2C(=O)CCCc12)CNC(C)(C)C,1.015648,bioactive set
IMG1029,OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,1.907767,bioactive set
IMG977,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C,1.321415,bioactive set
IMG1026,NC(=N)NCC1COC2(CCCCC2)O1.NC(=N)NCC1COC2(CCCCC2)O1.OS(=O)(=O)O,1.933247,bioactive set
IMG976,Cl.OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCN(C)C,-1.425721,bioactive set
IMG1027,CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-],-0.922219,bioactive set
IMG975,Cl.OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1,-1.106245,bioactive set
IMG1024,CCOc1ccc2NC(C)(C)C=C(C)c2c1,-0.50991,bioactive set
IMG472,O.NC(=N)NOCC[C@H](N)C(=O)O.OS(=O)(=O)O,-0.828939,bioactive set
IMG751,O=C1CC[C@H]2[C@@H]3CCc4cc(ccc4[C@H]3CC[C@]12C)OS(=O)(=O)O.N1CCNCC1,3.267179,bioactive set
IMG512,O=c1c2ccccc2[se]n1c1ccccc1,-0.612726,bioactive set
IMG1500,[Na+].[Na+].CO[C@]1(NC(=O)[C@H](C(=O)[O-])c2ccc(O)cc2)C(=O)N2C(=C(CSc3nnnn3C)CO[C@H]12)C(=O)[O-],-1.223516,bioactive set
IMG1088,NCCN.Cn1c(=O)n(C)c2nc[nH]c2c1=O.Cn1c(=O)n(C)c2nc[nH]c2c1=O,-0.837879,bioactive set
IMG478,Br.COc1c2CN(C)CCc2cc2OCOc12,2.932802,bioactive set
IMG1012,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,0.689466,bioactive set
IMG746,Cl.Cl.C1CN[C@H]2[C@@H](C1)[C@@H]1CC[C@H]2[C@H]2N1CCc1c2[nH]c2ccccc12,-0.882135,bioactive set
IMG942,[Na+].[Na+].[O-]P(=O)(O)C(C)(O)P(=O)([O-])O,-0.844883,bioactive set
IMG1524,NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F,-1.374909,bioactive set
IMG904,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(=CC[C@H]2N)CN)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O,-0.032037,bioactive set
IMG970,Cc1cccc(c1)Nc1ccncc1S(=O)(=O)NC(=O)NC(C)C,-2.09075,bioactive set
IMG946,NCC1(CCCCC1)CC(=O)O,28.413547,bioactive set
IMG1268,COc1cc(cc(OC)c1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](O)c2cc3OCOc3cc12,1.715693,bioactive set
IMG941,Cl.Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1,0.145731,bioactive set
IMG1267,Clc1ccc(cc1)OC(C)(C)C(=O)O,-0.684847,bioactive set
IMG1546,COC[C@]12CN(CC)[C@H]3[C@H]4[C@@H](OC)C2[C@]3([C@@H](OC)C[C@H]1O)C1C[C@@]2(O)[C@H](OC)[C@@H](O)[C@@]4(OC(=O)C)C1[C@@H]2OC(=O)c1ccccc1,-0.398451,bioactive set
IMG893,O=C[C@@]12CCC(O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1,0.515572,bioactive set
IMG1551,COc1ccc2c(c1)[nH]c1[C@H]3C[C@H]4[C@H](C[C@@H](OC(=O)\C=C/c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21,0.644167,bioactive set
IMG800,c1ccc(cn1)C1=NCCC1,-0.247952,bioactive set
IMG1548,O.OCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.OCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.OS(=O)(=O)O,0.057518,bioactive set
IMG895,CC(=O)NC1CCSC1=O,0.834452,bioactive set
IMG1547,CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.OS(=O)(=O)O,0.255551,bioactive set
IMG896,OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C,23.707981,bioactive set
IMG1550,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,-0.04217,bioactive set
IMG897,O[C@@H]1C[C@@H](C(=O)[O-])[N+](C)(C)C1,-0.371033,bioactive set
IMG657,OC(COc1ccccc1C1CCCC1)CNC(C)(C)C.OC(COc1ccccc1C1CCCC1)CNC(C)(C)C.OS(=O)(=O)O,-0.417375,bioactive set
IMG1544,[Cl-].O.O.O.O.O.Cl.COc1cc2CCN(C)[C@H]3Cc4cccc(c4)Oc4c(O)c(OC)cc5CC[N+](C)(C)[C@H](Cc6ccc(O)c(c6)Oc1cc23)c45,0.011921,bioactive set
IMG656,[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1,-0.034719,bioactive set
IMG1543,O=C(N[C@@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)C(C)C)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,-0.1955,bioactive set
IMG892,COc1cc(ccc1c1nc2ncccc2[nH]1)S(=O)C,-0.047534,bioactive set
IMG1542,COc1ccc2c(C(=O)O[C@@H]2[C@@H]2N(C)CCc3cc4OCOc4c(OC)c23)c1OC,-0.002086,bioactive set
IMG889,Oc1cc2O[C@H](c3ccc(O)c(O)c3)[C@@H](O)Cc2c(O)c1,-0.544778,bioactive set
IMG1549,CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)O[C@@H]1C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@H](C(=O)OC)[C@H]1OC,-0.386977,bioactive set
IMG890,OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C,34.017043,bioactive set
IMG2111,Cl.CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1.53025,bioactive set
IMG2499,CC(=O)Nc1nnc(s1)S(=O)(=O)N,-0.003947,bioactive set
IMG1377,Cl.O[C@@H]1CCCC[C@H]1N1CCC(CC1)c1ccccc1,-0.301292,bioactive set
IMG1478,Nc1ccccc1S(=O)(=O)N,-0.895158,bioactive set
IMG2713,Nc1ccncc1,0.292455,bioactive set
IMG1406,Oc1ccc(OCc2ccccc2)cc1,1.994231,bioactive set
IMG2674,Cl.NCCCCC(=O)O,-1.34069,bioactive set
IMG1419,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.OC(=O)[C@H](O)[C@@H](O)C(=O)O,1.426717,bioactive set
IMG1831,CCCOc1ccccc1c1nc(=O)c2[nH]nnc2[nH]1,0.760744,bioactive set
IMG762,Cl.CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,-1.174128,bioactive set
IMG2574,NCCCP(=O)(O)O,2.446788,bioactive set
IMG1555,Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)c1,0.812986,bioactive set
IMG2595,Cl.Nc1cc(Cl)c(N=C2NCCN2)c(Cl)c1,-0.302512,bioactive set
IMG1712,NC(=N)NCCC[C@H](N)C(=O)O,-0.875341,bioactive set
IMG1101,OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,1.280249,bioactive set
IMG2365,Cl.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c31,1.169201,bioactive set
IMG1100,O=C1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(OC(=O)C)C(=O)C)[C@@H]3C=C(C)C2=C1,1.038382,bioactive set
IMG1991,Cl.O[C@]1(CCN2C[C@@H]3c4c(cccc4[C@@H]2C1)CCc1ccccc31)C(C)(C)C,-1.334839,bioactive set
IMG1105,FC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)S(=O)(=O)C,-0.881109,bioactive set
IMG1820,Cl.CN(C)CC/C=C1/c2ccccc2Sc2cc(Cl)ccc\12,-0.023127,bioactive set
IMG1572,C/C(=N\O)/C(=O)C,-0.03738,bioactive set
IMG1654,OCC(C)(C)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-0.648679,bioactive set
IMG1636,O=C(C(c1ccccc1)c1ccccc1)N1Cc2ncn(Cc3ccc(N)c(C)c3)c2C[C@H]1C(=O)O.OC(=O)C(F)(F)F,1.265599,bioactive set
IMG2391,[Na+].OC1[C@H]2O[P@](=O)([O-])OCC2OC1n1c(Br)nc2c(=O)[nH]c(N)nc12,-0.414502,bioactive set
IMG2017,Cl.Clc1cccc2c1cccc2S(=O)(=O)N1CCNCCC1,-1.328683,bioactive set
IMG880,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(cc1)S(=O)(=O)[O-],-0.642505,bioactive set
IMG2064,Cl.NCCc1c[nH]c2ccccc12,1.47444,bioactive set
IMG879,[Cl-].O/N=C/c1cccc[n+]1C,0.859886,bioactive set
IMG1653,NC(=N)NCCCCNC(=N)N.OS(=O)(=O)O,1.593178,bioactive set
IMG1043,Fc1ccc2c(onc2C2CCN(CC2)CCc2c(C)nc3CCCCn3c2=O)c1,0.883799,bioactive set
IMG877,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,2.87888,bioactive set
IMG1769,Cl.N#Cc1cc(c(C)[nH]c1=O)c1ccc2nccn2c1,0.547059,bioactive set
IMG874,Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1,-0.157902,bioactive set
IMG2261,Nc1ccc2c(=O)[nH]c(=O)c3cccc1c23,-0.516196,bioactive set
IMG1627,[O-][N+](=O)c1ccc(C)c(c1)S(=O)(=O)N(C)C,0.496785,bioactive set
IMG2023,[Na+].[Na+].[Na+].[Na+].CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1,-0.464684,bioactive set
IMG2373,Cl.ClCCN(Cc1ccccc1)C(C)COc1ccccc1,-0.312652,bioactive set
IMG2480,O[C@@H](CNC(C)C)COc1ccc(cc1)CC(=O)N,-0.0596,bioactive set
IMG1977,O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12,0.979863,bioactive set
IMG1904,N[C@H](CCCCCP(=O)(O)O)C(=O)O,-1.029259,bioactive set
IMG2621,CC(=O)\C=C1/c2ccccc2N(C)C\1=O,-0.610357,bioactive set
IMG2420,O=c1[nH]c2nc3ccccc3nc2c(=O)[nH]1,0.303048,bioactive set
IMG1590,ClCCN(CCCl)P1(=O)NCCCO1,-0.381948,bioactive set
IMG2403,OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C,19.850825,bioactive set
IMG1881,CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)c1ccccc1Cl,0.355937,bioactive set
IMG2798,OC(=O)c1ccc2c(CCC2(N)C(=O)O)c1,-0.764432,bioactive set
IMG2444,COc1ccc(cc1)C(=O)N1CCCC1=O,0.121761,bioactive set
IMG2749,Cl.Cl.ClCCN(C)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1,-0.33197,bioactive set
IMG2731,Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1,0.981167,bioactive set
IMG2575,[Br-].BrCC(=O)OCC[N+](C)(C)C,0.051901,bioactive set
IMG1901,Cl.OC(=O)C1(N)CCCCC1,0.162949,bioactive set
IMG2740,[Na]OC(=O)COc1ccc(cc1)CC(C)NCC(O)c1cccc(Cl)c1,-0.023912,bioactive set
IMG1706,NCC(O)(CS(=O)(=O)O)c1ccc(Cl)cc1,0.003947,bioactive set
IMG1566,NCCCCCC(=O)O,0.009484,bioactive set
IMG2673,NCCCNCCSP(=O)(O)O,0.191048,bioactive set
IMG518,Cl.CNCCC(Oc1ccccc1OC)c1ccccc1,0.045144,bioactive set
IMG1758,[Br-].OCC(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c1ccccc1,0.513719,bioactive set
IMG1533,NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC1=O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1CSC(=N1)C(N)C(C)CC)[C@@H](C)CC,-0.71511,bioactive set
IMG1954,CC(=O)Oc1ccccc1C(=O)O,0.253818,bioactive set
IMG1532,COCCOC(=O)C1=C(C)NC(=C(C(=O)OC(C)C)C1c1cccc(c1)[N+](=O)[O-])C,-1.181356,bioactive set
IMG1692,OCCOCn1cnc2c(=O)[nH]c(N)nc12,1.085495,bioactive set
IMG1423,OC(=O)C(C)c1ccc(c2ccccc2)c(F)c1,-0.999255,bioactive set
IMG1708,Cl.CN1CCC2(CC1)COc1cc3CCN(C(=O)c4ccc(cc4)c4ccc(cc4C)c4noc(C)n4)c3cc21,-0.201659,bioactive set
IMG1422,CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(c1)[N+](=O)[O-])C,-0.63536,bioactive set
IMG2158,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc(N)nc1=O,-0.73697,bioactive set
IMG447,[Na+].CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,0.776845,bioactive set
IMG1871,OC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O,0.375348,bioactive set
IMG1139,O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@H]21,-1.627784,bioactive set
IMG2398,COc1ccccc1N1CCN(CCN(c2ccccn2)C(=O)C2CCCCC2)CC1.OC(=O)\C=C\C(=O)O,-2.014169,bioactive set
IMG1802,Cl.OC1CCCCC1N1CCC(CC1)c1ccccc1,0.829347,bioactive set
IMG2465,CC(=O)NCCc1c[nH]c2ccccc12,0.738116,bioactive set
IMG2036,Nc1nc(OCc2ccccc2)c2nc[nH]c2n1,0.999524,bioactive set
IMG1858,O=c1[nH]cnc2[nH]ncc12,0.396987,bioactive set
IMG2812,[Cl-].O=CC[N+](C)(C)C,-0.850468,bioactive set
IMG2772,Cl.NNC(=N)N,0.990733,bioactive set
IMG2703,N#C/C=C/S(=O)(=O)c1ccc(cc1)C(C)(C)C,1.734821,bioactive set
IMG2062,NC(=NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1)N,-0.329936,bioactive set
IMG1140,Cl.CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC,0.65575,bioactive set
IMG2156,Br.Br.NCCSC(=N)N,-0.798373,bioactive set
IMG2199,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O,0.321978,bioactive set
IMG1792,OC(=O)C[C@H](N)C(=O)O,-1.017076,bioactive set
IMG2205,Cl.N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc1ccccc1,1.263325,bioactive set
IMG1860,Cl.NCCc1ccc(cc1)S(=O)(=O)F,-0.247857,bioactive set
IMG1800,Cl.Cl.NCc1cccc(CNC(=N)C)c1,-0.269818,bioactive set
IMG2793,C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(ncn21)C(=O)OCCCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C)ccc21,-0.058168,bioactive set
IMG1849,OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(=O)\C=C/C(=O)O,1.127006,bioactive set
IMG2015,OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,50.762534,bioactive set
IMG1958,O=C1C(N)CCN1O,1.296831,bioactive set
IMG1935,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O,0.837564,bioactive set
IMG1057,O=C(c1cccnc1)C(C)(C)c1cccnc1,-0.506426,bioactive set
IMG2237,OC(=O)[C@@H]1CCN1,0.649687,bioactive set
IMG1047,OC(=O)\C=C/c1ccc(O)c(O)c1,1.583463,bioactive set
IMG2268,Brc1ccc(cc1)[C@@H]1N=C2SCCN2C1.OC(=O)C(=O)O,0.823034,bioactive set
IMG1045,O=C(C(Cl)Cl)N(C)c1ccc(cc1)OC(=O)c1ccco1,-0.094401,bioactive set
IMG1940,Cl.CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1,0.48745,bioactive set
IMG842,OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@@H](C)[C@H](C)[C@H]4C4=CC[C@@H]5[C@@]6(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,0.080952,bioactive set
IMG1035,Oc1ccc2c(C)cc(=O)oc2c1,-0.952781,bioactive set
IMG1588,OCc1ccc(o1)c1nn(Cc2ccccc2)c2ccccc12,-1.012991,bioactive set
IMG2338,ClCCNC(=O)N(N=O)CCCl,0.01954,bioactive set
IMG2393,Clc1nccc2c1ccc1ccccc21,-0.949388,bioactive set
IMG1889,Cl.Clc1cccc(c1)N1CCN(CC1)CC(O)C(c1ccccc1)c1ccccc1,0.694599,bioactive set
IMG2098,CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12,-0.718197,bioactive set
IMG1751,[Na+].OC1[C@H]2O[P@](=O)([O-])OCC2OC1n1c(Br)nc2c(N)ncnc12,11.044802,bioactive set
IMG1749,Cl.c1ccc(cc1)CN(Cc1[nH]ccn1)c1ccccc1,-0.063196,bioactive set
IMG2741,Cl.O[C@]1(CCN2C[C@@H]3c4c(cccc4[C@@H]2C1)CCc1ccccc31)C(C)(C)C,-0.814632,bioactive set
IMG2288,NC/C=C\C(=O)O,-1.264194,bioactive set
IMG2219,COC(=O)C1=C(C)NC(=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F)C,-1.0417,bioactive set
IMG2590,Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2sccn2c1=O)c1ccccc1,0.735196,bioactive set
IMG2370,Cl.COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1,-0.81966,bioactive set
IMG1803,O/N=C1\C(=C2/C(=O)Nc3ccccc\23)/Nc2ccccc/12,1.553561,bioactive set
IMG2190,CC[N+](C)(C)Cc1ccccc1Br.Cc1ccc(cc1)S(=O)(=O)[O-],0.141218,bioactive set
IMG2024,CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)c1ccc(cc1)S(=O)(=O)O,2.965767,bioactive set
IMG1663,ClCCN(CCCl)c1ccc(CCCC(=O)O)cc1,0.397042,bioactive set
IMG2066,CNC(=O)[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(ncnc12)NCc1ccc(N)cc1,-0.203961,bioactive set
IMG1666,Cl.C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1,-1.192993,bioactive set
IMG2183,Cl.O=C(Nc1ccc2N(C)CCc2c1)Nc1cccnc1,-0.02186,bioactive set
IMG2653,Cn1cnc2c1c(=O)n(C)c(=O)n2C,1.534095,bioactive set
IMG2110,NC(=O)c1ccccc1,2.84896,bioactive set
IMG2236,COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1,-0.791154,bioactive set
IMG2174,Cl.CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC,-0.014161,bioactive set
IMG1863,O=C1C=CC(=O)C=C1,-0.804936,bioactive set
IMG2578,N[C@H]1CONC1=O,1.309698,bioactive set
IMG2277,NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-],-0.33636,bioactive set
IMG1055,CC(C)c1cccc(C(C)C)c1O,-2.058102,bioactive set
IMG1753,CN1C(=O)C(C)c2nc[nH]c2C1=O,-1.815431,bioactive set
IMG1435,CCOC1O[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,1.247242,bioactive set
IMG901,CCC1(C(=O)NCNC1=O)c1ccccc1,0.617566,bioactive set
IMG1655,OCC(C(=O)OC1CC2CCC(C1)[N+]2(C)C)c1ccccc1.[O-][N+](=O)[O-],-2.738042,bioactive set
IMG1056,Cl.CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC,0.02382,bioactive set
IMG2603,OC(=O)CCCCCCCC(=O)O,-0.282288,bioactive set
IMG1421,Nc1nc(=O)[nH]cc1F,-2.21751,bioactive set
IMG2790,NCC(O)c1ccc(O)c(O)c1.OC(=O)[C@H](O)[C@@H](O)C(=O)O,3.481824,bioactive set
IMG2278,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO,19.782111,bioactive set
IMG873,OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1,-0.496924,bioactive set
IMG2496,OC(=O)C(N)CCP(=O)(O)O,-0.141218,bioactive set
IMG798,CN(C)c1nc(nc(n1)N(C)C)N(C)C,0.0596,bioactive set
IMG2275,Oc1ccc(cc1)c1cc(=O)c2c(O)cc(O)cc2o1,-1.253536,bioactive set
IMG764,Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1,-0.910059,bioactive set
IMG1711,[Na+].NCCCS(=O)(=O)[O-],-1.021106,bioactive set
IMG766,O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)\C=C\C(=O)O,-0.940718,bioactive set
IMG2736,OC(=O)C(N)CP(=O)(O)O,-0.642597,bioactive set
IMG765,Cl.NCC(O)c1ccc(O)cc1,-0.777354,bioactive set
IMG2643,O=C1CCC2(C)C(=C1O)CCC1C2CCC2(C)C(=O)CCC12,1.857423,bioactive set
IMG719,COc1ccc2cc(CCC(=O)C)ccc2c1,-0.217234,bioactive set
IMG2113,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F,-0.914153,bioactive set
IMG1051,Cl.COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,0.063196,bioactive set
IMG2037,[NH-]=[N+]=Nc1ccc(cc1)C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,-0.489742,bioactive set
IMG605,Fc1ccc(cc1)C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,-0.591806,bioactive set
IMG2511,[Cl-].CC(=O)OC(C)C[N+](C)(C)C,0.215228,bioactive set
IMG1237,CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O,-0.955702,bioactive set
IMG1956,OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C(C)C1=O)C,-1.066749,bioactive set
IMG720,C#C[C@@]1(CC[C@H]2[C@@H]3CCC4=C[C@H](CC[C@@H]4[C@H]3CC[C@]12C)OC(=O)C)OC(=O)C,-0.532039,bioactive set
IMG2456,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,3.097778,bioactive set
IMG1378,Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,1.872535,bioactive set
IMG2509,CCc1ccc(cc1)/C=C1\SC(=S)NC/1=O,0.398521,bioactive set
IMG479,O=C1NC(C)(C)C(=O)N1c1ccc([N+](=O)[O-])c(c1)C(F)(F)F,1.236113,bioactive set
IMG2619,Cl.OC[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCCCN(C)C,1.837115,bioactive set
IMG2425,NCCCCNC(=N)N.OS(=O)(=O)O,0.014161,bioactive set
IMG1697,CCS(=O)(=O)Nc1cccc(c1)C(=C1CCCCC1)c1cnc[nH]1,0.448693,bioactive set
IMG878,O=c1ccc2cc(O)c(O)cc2o1,-9.2e-05,bioactive set
IMG2101,CC(=O)NCCc1c[nH]c2ccc(O)cc12,0.824087,bioactive set
IMG1589,Oc1ccc(cc1)c1nc(c2ccncc2)c([nH]1)c1ccc(F)cc1,-1.340247,bioactive set
IMG2572,NC[C@H](O)c1ccc(O)c(O)c1.OC(=O)C(O)C(O)C(=O)O,0.986777,bioactive set
IMG1609,[Cl-].OC(=O)C[N+](C)(C)C,-0.290958,bioactive set
IMG2543,[Na+].[Na+].[Na+].CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1,0.035836,bioactive set
IMG1890,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(C(C)C)C(=O)N12.CS(=O)(=O)O,-0.864018,bioactive set
IMG2361,OC(=O)C(N)Cc1c(noc1C(C)(C)C)OCP(=O)(O)O,0.199293,bioactive set
IMG2112,O=C(/C=C\c1ccc(cc1)C(C)(C)C)Nc1ccc2OCCOc2c1,-0.882754,bioactive set
IMG2662,OC(=O)CCC[C@H](N)C(=O)O,0.540423,bioactive set
IMG2599,OC(=O)[C@@H](N)Cn1ccc(=O)[nH]c1=O,-0.546015,bioactive set
IMG2263,N#Cc1cc([N+](=O)[O-])c2sc(C(=O)N)[n+]([O-])c2c1,-0.521317,bioactive set
IMG1985,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1,-0.687011,bioactive set
IMG2732,CCCCCCC(C)(C)c1ccc(c(O)c1)[C@@H]1C[C@H](O)CC[C@H]1CCCO,-0.541107,bioactive set
IMG2462,O=C1O[Pt]([NH3+])([NH3+])OC(=O)C21CCC2,1.750442,bioactive set
IMG2083,Br/C=C1\CCC(C(=O)O\1)c1cccc2ccccc12,1.433307,bioactive set
IMG2401,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.670567,bioactive set
IMG2075,OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1)C(=O)O,-0.231394,bioactive set
IMG1872,[Na]OS(=O)(=O)CCNC(=O)CC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C,-0.554066,bioactive set
IMG1041,OCC(C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C)c1ccccc1.[O-][N+](=O)[O-],0.360115,bioactive set
IMG2510,Cl.NC(=N)c1ccccc1,0.0386,bioactive set
IMG1733,CCC1(CCC(=O)NC1=O)c1ccc(N)cc1,-0.208869,bioactive set
IMG2785,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,0.363387,bioactive set
IMG2455,Cl.OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1,-0.693472,bioactive set
IMG2730,Fc1ccc(cc1)Oc1cccc(\C=C/C(C)N(O)C(=O)N)c1,-1.486604,bioactive set
IMG1795,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12,-0.251166,bioactive set
IMG2063,Cl.Cc1cccc(C)c1NC1=NCCCS1,1.438594,bioactive set
IMG2374,COC[C@H]1OC(=O)c2coc3C(=O)C4=C([C@H](OC(=O)C)C[C@]5(C)C(=O)CCC45)[C@]1(C)c23,-0.261111,bioactive set
IMG2792,OC(CNC(C)C)COc1ccc(cc1)CC(=O)N,-1.563868,bioactive set
IMG1788,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,-0.01954,bioactive set
IMG1868,[O-]C(=O)C([NH3+])Cc1c(O)noc1C(C)(C)C,2.191786,bioactive set
IMG1668,Br.C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](C1)c1ccccc1,-0.777899,bioactive set
IMG2201,O=c1ccc2c(o1)cc1occc1c2OCCCCc1ccccc1,-0.212529,bioactive set
IMG2131,Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,-0.702271,bioactive set
IMG2067,NC(CCC(=O)O)C#C,1.119778,bioactive set
IMG2779,Cl.CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,-0.655214,bioactive set
IMG1833,Cn1c2nc([nH]c2c(=O)n(C)c1=O)c1ccc(cc1)S(=O)(=O)O,-0.708039,bioactive set
IMG2371,C=CCc1ccccc1OCC(O)CN[C@]1(C)CCC[C@@H](C1)C(C)(C)NC(=O)CBr,-0.858888,bioactive set
IMG2481,Br.CN1CC(=CCC1)C(=O)OCC#C,1.211452,bioactive set
IMG2154,CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O,-1.03694,bioactive set
IMG1794,O=C(c1cccc2ccccc12)c1c(C)n2[C@@H](COc3cccc1c23)CN1CCOCC1.CS(=O)(=O)O,0.5793,bioactive set
IMG1836,Cl.CN1CCC[C@H]1c1onc(C)c1,-0.723457,bioactive set
IMG1967,NCCNC(=O)COc1ccc(cc1)c1[nH]c2c(n1)n(CCC)c(=O)n(CCC)c2=O,-0.749809,bioactive set
IMG2839,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,0.716774,bioactive set
IMG2602,Nc1ccc(c(Cl)c1)N1C(=O)c2ccccc2C1=O,0.589245,bioactive set
IMG2436,CCCCS(=N)(=O)CCC(N)C(=O)O,-0.764931,bioactive set
IMG2372,Cl.C=CCc1ccccc1OCC(O)CNC(C)C,-1.216027,bioactive set
IMG2671,COc1ccc(CNC(=O)\C=C/c2ccc3[nH]cc(CCN(C)C)c3c2)cc1,0.691013,bioactive set
IMG1853,Cl.OCC(N)C(=O)NNCc1ccc(O)c(O)c1O,-0.635397,bioactive set
IMG1695,Cl.COc1cc(ccc1Nc1c2ccccc2nc2ccccc12)NS(=O)(=O)C,0.782983,bioactive set
IMG1199,OC(=O)C1CCCNC1,0.69655,bioactive set
IMG2092,Cl.Cl.Nc1ccc(cc1)C(=N)N,-0.349282,bioactive set
IMG2291,OCC1OC(C(O)C1O)n1cnc2c(NCCc3ccc(N)cc3)ncnc12,1.343815,bioactive set
IMG1052,[O-]C(=O)c1cc2ccccc2cc1O.C[N+](C)(CCOc1ccccc1)Cc1ccccc1,-1.394246,bioactive set
IMG2787,NCCC#N.NCCC#N.OC(=O)\C=C/C(=O)O,-1.495856,bioactive set
IMG796,OC(=O)\C=C\C(=O)O.C[C@@]12N[C@@H](Cc3ccccc13)c1ccccc21,-1.496448,bioactive set
IMG2644,OC(=O)C1=CC(=C(c2ccc(O)c(c2)C(=O)O)c2ccc(O)c(c2)C(=O)O)C=CC1=O,-1.443623,bioactive set
IMG1048,Cl.OCC(N)C(=O)NNCc1ccc(O)c(O)c1O,0.48281,bioactive set
IMG2512,CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1,1.538135,bioactive set
IMG2712,Br/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O,1.254109,bioactive set
IMG1613,Nn1nnc2ccccc12,-0.051901,bioactive set
IMG1781,Br.COC(=O)C1=CCCN(C)C1,0.444792,bioactive set
IMG1054,Cl.CNCCCC1c2ccccc2C=Cc2ccccc12,-1.36696,bioactive set
IMG1049,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,0.494733,bioactive set
IMG1917,COc1cc2c(CCNC(=O)C)c[nH]c2cc1Cl,0.730491,bioactive set
IMG2422,OC(=O)[C@@H]1C[C@H](N1)C(=O)O,-0.086997,bioactive set
IMG1331,CCCCOC(=O)c1ccc(O)cc1,-0.494336,bioactive set
IMG2118,[Li+].[O-]C(=O)CN(C)CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1,0.056014,bioactive set
IMG1307,CC(=O)c1cc2ccccc2oc1=O,0.725157,bioactive set
IMG2218,Cl.COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC,1.725032,bioactive set
IMG1270,Cl.OC(=O)\C=C/c1ccc(cc1)Cn1ccnc1,-0.512721,bioactive set
IMG1309,OC(=O)Cc1ccc(cc1)c1ccccc1,0.674893,bioactive set
IMG1965,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(SCc3ccc(cc3)[N+](=O)[O-])nc(N)nc12,-0.711986,bioactive set
IMG1886,OC(=O)c1ccccc1Nc1ccccc1,0.986565,bioactive set
IMG2105,Cl.CCN(CC)CCNC(=O)c1ccc(cc1)NC(=O)C,-1.065529,bioactive set
IMG1358,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,9.2e-05,bioactive set
IMG1624,CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,-0.137095,bioactive set
IMG1166,O=C1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)C(=O)CC[C@@H]12,-0.053703,bioactive set
IMG2473,OC(=O)C(N)CCCP(=O)(O)O,-0.14486,bioactive set
IMG1275,CC(C)C[C@H](NC(=O)C)C(=O)O,-0.428275,bioactive set
IMG2245,OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[NH-])n1cc(C)c(=O)[nH]c1=O,3.710455,bioactive set
IMG1327,OC(=O)CNC(=O)c1ccc(N)cc1,0.075286,bioactive set
IMG1883,NCCN.Cn1c(=O)n(C)c2nc[nH]c2c1=O.Cn1c(=O)n(C)c2nc[nH]c2c1=O,-0.629093,bioactive set
IMG1167,COc1ccc(c(O)c1)C(=O)c1ccccc1O,-0.519949,bioactive set
IMG2251,Cl.NC(=NC(=O)c1nc(Cl)c(nc1N)N(C)C)N,0.838257,bioactive set
IMG1322,CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N1CCNCC1,-0.337848,bioactive set
IMG2043,O=C(OCCN1CCCC1)Cc1ccc(Cl)c(Cl)c1.OC(=O)C(=O)O,-0.146015,bioactive set
IMG1381,COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1,-1.161326,bioactive set
IMG1981,Nc1cccc(c1)C(=O)N,0.60055,bioactive set
IMG520,O=C(N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCOC(=O)C(C)(C)C)[C@H](N)c1ccccc1,-1.179711,bioactive set
IMG1376,CN/C(=C/[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1,0.058168,bioactive set
IMG1678,[Na+].[O-]S(=N)(=O)Cc1noc2ccccc12,-0.153483,bioactive set
IMG1441,OC(=O)\C=C\C(=O)O.S=C(NC1CCCCC1)N1CCC(CC1)C1N=CN=C1,-1.191607,bioactive set
IMG2325,OC(=O)C1CCCNC1,-0.134747,bioactive set
IMG1440,OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(CNCCNC(=O)N1CCOCC1)COc1ccc(O)cc1.OC(=O)\C=C/C(=O)O,0.916547,bioactive set
IMG2716,OCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.OCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1.OS(=O)(=O)O	A-105,-1.530416,bioactive set
IMG1851,[Br-].O=C1O[C@H](c2ccc3OCOc3c12)[C@@H]1c2cc3OCOc3cc2CC[N+]1(C)C,1.78942,bioactive set
IMG2129,OC(=O)[C@@H]1CC[C@](N)(C1)C(=O)O,0.23462,bioactive set
IMG2735,Cl.Cl.CCN1CCc2oc(N)nc2CC1,-0.709444,bioactive set
IMG1621,Br.CN1Cc2sccc2C(C1)c1ccc(O)c(O)c1,0.203961,bioactive set
IMG1102,OCCOCCOCOc1c(Cc2cc(ccc2OCOCCOCCO)C(C)(C)CC(C)(C)C)cc(cc1Cc1cc(ccc1OCOCCOCCO)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C,0.82088,bioactive set
IMG1612,COc1ccc2c(c1)[nH]c1[C@H]3C[C@H]4[C@H](C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@H](OC)[C@H]4C(=O)OC)CN3CCc21,-2.566229,bioactive set
IMG1178,O[C@H](CNC(C)C)COc1ccc(cc1)CC(=O)N,-0.432943,bioactive set
IMG2107,Cl.OC(=O)C1(N)CC1,-0.759736,bioactive set
IMG968,Cl.OC(CNC(C)C)COc1cccc2ccccc12,-0.875249,bioactive set
IMG2678,Fc1ccc2[nH]c(cc2c1)C(=O)O,-0.272712,bioactive set
IMG1242,C/C=C/C(=O)N(CC)c1ccccc1C,-0.079797,bioactive set
IMG2528,Cl.Cl.CN(C)C/C=C(/c1ccc(Br)cc1)\c1cccnc1,-1.048651,bioactive set
IMG986,Cl.N#CC1(CCC(CC1)N1CC[C@@](C(=O)O)([C@H](C)C1)c1ccccc1)c1ccc(F)cc1,0.045292,bioactive set
IMG2233,Cl.Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1,-0.715212,bioactive set
IMG821,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,-0.092293,bioactive set
IMG2305,Cl.C1CCC(CC1)N/C(=N\C12CC3CC(CC(C3)C2)C1)/N1CCOCC1,-1.824535,bioactive set
IMG1892,NNC(=N)N.NNC(=N)N.OS(=O)(=O)O,-0.746944,bioactive set
IMG2569,[Cl-].CC(=O)SCC[N+](C)(C)C,-0.353627,bioactive set
IMG2614,[O-][N+](=O)c1cccc2c(Br)n[nH]c12,0.134747,bioactive set
IMG1813,NCCCCCC(=O)O,-0.164908,bioactive set
IMG2353,CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O,-0.503718,bioactive set
IMG2182,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-0.328365,bioactive set
IMG2386,N#C[C@]1(O)CC[C@H]2C3CCC4=Cc5nc6nc7ccccc7n6cc5C[C@]4(C)C3CC[C@]12C,-0.455894,bioactive set
IMG2215,O=CN1c2cc(OC)c(cc2[C@]23CCN4CC=C[C@](CC)([C@@H]24)[C@@H](OC(=O)C)[C@](O)(C(=O)OC)C13)[C@]1(CC2CN(CCc3c4ccccc4[nH]c13)CC(O)(CC)C2)C(=O)OC.OS(=O)(=O)O,0.873215,bioactive set
IMG1928,SC[C@H](NC(=O)C)C(=O)O,-0.732423,bioactive set
IMG2416,NCC(CC(=O)O)c1ccc(Cl)cc1,-0.0386,bioactive set
IMG1659,O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc12,0.319695,bioactive set
IMG2072,Nc1nc(N)c2nc(c3ccccc3)c(N)nc2n1,-1.411919,bioactive set
IMG1597,O=S(CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12)CCCC(F)(F)C(F)(F)F,0.157902,bioactive set
IMG2659,[Na]OC(=O)[C@@H](C)Oc1ccc(cc1)Oc1cnc2ccc(Cl)cc2n1,-1.105867,bioactive set
IMG2135,Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N,0.31731,bioactive set
IMG2607,CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O,-0.617687,bioactive set
IMG2723,OC(=O)C(=O)O.Cc1sc2ccccc2c1CC1=NCCN1,1.000337,bioactive set
IMG2753,[Br-].[Br-].C=CCc1ccc(cc1)[N+](C)(C)CCC(=O)CC[N+](C)(C)c1ccc(CC=C)cc1,-0.035836,bioactive set
IMG2766,CC(=O)NBr,-1.087131,bioactive set
IMG2789,Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc12,-0.02382,bioactive set
IMG2376,Cl.C1CN=C(N1)c1ccc2ccccc2n1,-0.165001,bioactive set
IMG2835,O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(cc1)C(=O)C,-0.463122,bioactive set
IMG2090,Cl.NCCc1ccc(O)cc1,0.213694,bioactive set
IMG2484,C=CCn1c(=O)n(C)c2nc(c3ccc(cc3)S(=O)(=O)O)n(C)c2c1=O,0.02186,bioactive set
IMG2117,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1,-0.170177,bioactive set
IMG2026,CNC(=O)[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(N)ncnc12,0.385756,bioactive set
IMG1719,O[C@H]1CC2C=CCCC[C@H](C)OC(=O)C=CC[C@]2(O)C1,-1.935232,bioactive set
IMG2838,Cl.CC1CCN=C(N)S1,0.434995,bioactive set
IMG1918,OC(=O)C(C)(C)Oc1ccc(cc1)C1CC1(Cl)Cl,-0.088032,bioactive set
IMG2419,OC(=O)[C@@H]1C[C@@H](N1)C(=O)O,1.21465,bioactive set
IMG2204,Brc1c(Br)c(Br)c2nc[nH]c2c1Br,-0.271769,bioactive set
IMG1941,Oc1cc2O[C@H](c3ccc(O)c(O)c3)[C@@H](O)Cc2c(O)c1,-0.277305,bioactive set
IMG2826,OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,16.552404,bioactive set
IMG2463,OC(=O)\C=C/c1ccc(O)c(O)c1,0.746371,bioactive set
IMG2799,Cl.NC[C@@H]1O[C@@H](Cc2c1ccc(O)c2O)C12CC3CC(CC(C3)C2)C1,1.897612,bioactive set
IMG1808,CN1CCC(CC1)c1c[nH]c2ccc(O)cc12.OC(=O)\C=C\C(=O)O,-0.087801,bioactive set
IMG2737,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1,0.674163,bioactive set
IMG1667,Cl.Cl.COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1,0.896656,bioactive set
IMG1902,Cl.Clc1ccc(cc1)CC(C)(C)OC(=O)C(C)N,0.704822,bioactive set
IMG2369,Cl.NCC(O)c1cc(O)c(O)cc1F,1.118548,bioactive set
IMG2680,CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1N,-0.900011,bioactive set
IMG2513,CCCCOc1cc(ccc1OC)CC1CNC(=O)N1,-0.646507,bioactive set
IMG2782,O=Cc1c(COP(=O)(O)O)c(/N=N\c2cc(ccc2Cl)N(=O)=O)nc(C)c1O,-0.547891,bioactive set
IMG1463,OCC(N)(CO)CO.O=C(c1ccccc1)c1ccc2C(CCn12)C(=O)O,-1.326456,bioactive set
IMG1939,CC(C)CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N,-0.357527,bioactive set
IMG2085,CC[C@H](NC(=O)c1c(C)c(nc2ccccc12)c1ccccc1)c1ccccc1,-0.581823,bioactive set
IMG2310,O=CC(C)(C)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-1.041682,bioactive set
IMG2546,[Br-].OCC[N+](C)(C)C,-0.416129,bioactive set
IMG1380,[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,-1.651789,bioactive set
IMG1379,Cl.C1CN=C(N1)C1COc2ccccc2O1,-1.852468,bioactive set
IMG2522,CCN(C(C)C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N,0.771854,bioactive set
IMG2576,Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1,-0.688083,bioactive set
IMG1963,Cl.COC(=O)C1=C(C)NC(=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc(c1)N(=O)=O)C,-1.086992,bioactive set
IMG2777,Cl.Cc1cc(cc(C)c1CC1=NCCN1)C(C)(C)C,-0.045292,bioactive set
IMG1934,[Br-].[Br-].O=c1n(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCn2c(=O)c3cccc4cccc(c34)c2=O)c(=O)c2cccc3cccc1c23,-1.896438,bioactive set
IMG2355,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,-0.666176,bioactive set
IMG2635,Cl.OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O,-0.360069,bioactive set
IMG1832,Cl.CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,-1.00176,bioactive set
IMG2719,C\C(=C\C=C/C=C(\C)/C=C\C=C(\C)/C=C\C1=C(C)C(O)C(=O)CC1(C)C)\C=C/C=C(\C)/C=C/C1=C(C)C(O)C(=O)CC1(C)C,-0.372085,bioactive set
IMG570,COc1ccc(c(O)c1)C(=O)c1ccccc1,-0.39499,bioactive set
IMG1838,Cl.NC1C=CC=C(C1)C(=O)O,-0.354597,bioactive set
IMG1443,Cl.CN(C)C(C)CN1c2ccccc2Sc2ccccc12,-0.879972,bioactive set
IMG1920,Cl.NOCC(=O)O.NOCC(=O)O,0.023912,bioactive set
IMG519,O=C1OC(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]12C,0.926789,bioactive set
IMG2246,Cl.NC12CC3CC(CC(C3)C2)C1,-1.443438,bioactive set
IMG1356,Ic1cc(Cl)c2cccnc2c1O,0.574669,bioactive set
IMG2010,NCCCC(=O)O,0.170177,bioactive set
IMG1462,Oc1cc(O)c2c(=O)cc(oc2c1)c1ccccc1,0.040596,bioactive set
IMG2087,NC(CCCCCP(=O)(O)O)C(=O)O,-0.504883,bioactive set
IMG1557,CC(=O)Nc1cc2ccccc2oc1=O,2.00463,bioactive set
IMG471,OC(=O)c1cccnc1,-1.452154,bioactive set
IMG2399,Cl.COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0.153483,bioactive set
IMG480,CCC1(C)CC(=O)NC(=O)C1,0.024005,bioactive set
IMG2490,Oc1ccc(cc1)CC(C)(N)C(=O)O,-1.342188,bioactive set
IMG492,O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1,-1.199537,bioactive set
IMG1964,COc1ccc2[nH]c3CNCCc3c2c1,0.290958,bioactive set
IMG1037,CNCC(O)C(O)C(O)C(O)CO,-1.0058,bioactive set
IMG2157,CC(=O)N,-1.515535,bioactive set
IMG2178,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,1.051793,bioactive set
IMG2440,CC(N)[C@H](O)c1ccc(O)c(O)c1,-0.740908,bioactive set
IMG2050,Oc1ccccc1O,0.37234,bioactive set
IMG2739,Nc1ncnc2c1ncn2C1CCCC1.CS(=O)(=O)O,-0.554281,bioactive set
IMG2292,NCCc1c[nH]c2ccc(cc12)C(=O)N.OC(=O)\C=C\C(=O)O,1.100107,bioactive set
IMG2213,[Cl-].Clc1ccc(cc1)C([n+]1ccn(CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1,-0.127157,bioactive set
IMG1714,CN(C)c1[nH]c2c(n1)c(Br)c(Br)c(Br)c2Br,0.225413,bioactive set
IMG1598,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,-0.146729,bioactive set
IMG2652,Cl.CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1,0.131603,bioactive set
IMG2116,Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,-0.299174,bioactive set
IMG2417,[I-].C[N+]1(C)CCN(CC1)c1ccccc1,-0.376508,bioactive set
IMG1842,[Na+].O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(=C(CS[C@H]12)CSc1nnc(C)s1)C(=O)[O-],1.185381,bioactive set
IMG2503,[Na+].[Na+].[Na+].[Na+].Clc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1	C-145,-0.060343,bioactive set
IMG1895,CN(C)C(=O)\N=N/C(=O)N(C)C,0.032395,bioactive set
IMG2631,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@H](C)C[C@H]4C)[C@H](C)C(=O)c3ccc[nH]3)nc2c1C(=O)O,-0.006392,bioactive set
IMG2558,Cc1nn(c2ccccc2)c(C)c1/C=N\N1CCN(CC1)Cc1ccccc1,-0.10695,bioactive set
IMG1635,Cl.OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n1ccc(N)nc1=O,0.943612,bioactive set
IMG2230,[NH4+].[NH4+].[NH4+].O[C@@H]1[C@@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@@H]([C@@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)O[C@H]1n1cnc2c(N)ncnc12	D-151,0.218743,bioactive set
IMG2751,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cncc1,0.294966,bioactive set
IMG2610,NC(=N)NOCCC(N)C(=O)O,-1.4522,bioactive set
IMG2651,CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C,-1.156003,bioactive set
IMG2266,NC(=O)CNCCC(c1ccccc1)c1ccccc1,2.121172,bioactive set
IMG1925,O=C(NC1CCCCC1)N(CCCCC1CCCCC1)CCc1ccc(cc1)SC(C)(C)C(=O)O,0.197464,bioactive set
IMG2060,Nc1ncnc2c1c(cn2C1CCCC1)c1ccc(cc1)Oc1ccccc1,-0.969814,bioactive set
IMG1932,Cl.OC(=O)CC[C@H](N)C(=O)O,-1.27002,bioactive set
IMG1857,SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,0.214654,bioactive set
IMG2637,CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1,-0.571034,bioactive set
IMG1651,Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12,0.763179,bioactive set
IMG2411,NN[C@](C)(Cc1ccc(O)c(O)c1)C(=O)O,-1.322423,bioactive set
IMG2756,Cl.OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H](NC)CC(C)C)[C@H](O)c4ccc(O3)c(Cl)c4)c3ccc(O)c(c3)c3c(O)cc(O)cc3[C@H](NC2=O)C(=O)O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@](C)(N)C2)[C@@H](O)[C@@H]1O,-2.07127,bioactive set
IMG2030,CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(=O)C,-0.130134,bioactive set
IMG2287,Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N(C)[C@H]1CCCC[C@@H]1N1CCCC1,0.79863,bioactive set
IMG2606,[Cl-].NC(=O)OC(C)C[N+](C)(C)C,-1.399757,bioactive set
IMG2681,Clc1ccc(cc1)C1N(C)C(=O)CCS1(=O)=O,1.419726,bioactive set
IMG1596,Cl.CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1,0.252289,bioactive set
IMG2656,[I-].CC[n+]1c(/C=C\C=C2/N(C)c3ccccc3C/2(C)C)sc2ccccc12,-1.245605,bioactive set
IMG1763,Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,-0.020961,bioactive set
IMG2025,Cl.CC(N)c1cccc(Cl)c1Cl,-1.084783,bioactive set
IMG2192,Br.Oc1ccc(cc1)C1CNCCc2c1cc(O)c(O)c2Cl,0.141171,bioactive set
IMG1688,[O-][N+](=O)c1cc(O)c(O)c(c1)[N+](=O)[O-],0.079121,bioactive set
IMG2764,O=C(Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F)C(C)C,-0.857743,bioactive set
IMG2388,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1\C=C\[C@H](O)C1Cc2ccccc2C1,-0.45674,bioactive set
IMG2722,Cl.CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1,-0.517401,bioactive set
IMG1704,CCC1(OCCc2c3cccc(CC)c3[nH]c12)CC(=O)O,3.425929,bioactive set
IMG1574,Fc1ccc(cc1)C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,0.952425,bioactive set
IMG2525,N#CCc1c(C)nc2c(cccn12)OCc1ccccc1,0.017507,bioactive set
IMG2352,Cl.CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c31,-0.914036,bioactive set
IMG2721,[Na+].[O-]C(=O)c1oc2ccc(Cc3cccnc3)cc2c1,-0.177218,bioactive set
IMG1779,Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O,0.872868,bioactive set
IMG1747,COc1cc(=O)n(C)c2c(cccc12)OCC(O)C(C)(C)O,-0.340302,bioactive set
IMG1575,CC(C)c1cccc(C(C)C)c1O,-0.56496,bioactive set
IMG2003,Cl.c1ccc2CCC[C@@H](Nc3nc4ccccc4[nH]3)c2c1,-0.03835,bioactive set
IMG2216,COC1=C(OC)C(=O)c2ccccc2C1=O,-0.380518,bioactive set
IMG1735,NC(=N)NOCC[C@H](N)C(=O)O.OS(=O)(=O)O,-0.080312,bioactive set
IMG2666,O[C@@H](CNC(C)C)COc1cccc2[nH]ccc12,0.646423,bioactive set
IMG2091,Cl.N[C@@H](CCl)C(=O)O,-0.02902,bioactive set
IMG1841,[O-][N+]1=CCCC1(C)C,0.0,bioactive set
IMG1673,[Na+].O=C(CSc1ccncc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C,0.866119,bioactive set
IMG2146,Cl.CNCCCN1c2ccccc2CCc2ccccc12,-0.31287,bioactive set
IMG2176,[Na+].CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C)/c1csc(N)n1,-0.25221,bioactive set
IMG1948,O=C(N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,-0.327995,bioactive set
IMG1995,[Cl-].O=C(OCC#CC[N+](C)(C)C)Nc1cccc(Cl)c1,-0.041565,bioactive set
IMG2824,Cl.COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,0.996134,bioactive set
IMG2822,CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12,-2.181118,bioactive set
IMG1640,OC[C@@]12[C@H](O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@@]2(O)CCC2[C@@H]1[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)[C@@H]1COC(=O)C1,-1.279905,bioactive set
IMG2279,Cl[Hg]c1ccc(cc1)C(=O)O,1.235442,bioactive set
IMG2818,Cl.C1CN=C(N1)COc1ccccc1C1CC1,1.107253,bioactive set
IMG1615,OC(=O)C1(C)C2CCC(O2)C1(C)C(=O)O,2.222088,bioactive set
IMG2784,CC(C)Cn1cnc2c(N)nc3ccccc3c12,-0.816614,bioactive set
IMG1594,O=C1CCC(C(=O)N1)N1C(=O)c2ccccc2C1=O,-1.03627,bioactive set
IMG1835,Cl.CN(C)[C@@H]1C(=C(C(=O)N)C(=O)[C@@]2(O)C(=C3[C@H](C[C@@H]12)[C@H](O)c1c(Cl)ccc(O)c1C3=O)O)O,1.937563,bioactive set
IMG2738,Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12,0.195797,bioactive set
IMG2387,COCCOC(=O)C1=C(C)NC(=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc(c1)N(=O)=O)C,0.005836,bioactive set
IMG2693,CNC[C@H](O)c1ccc(O)c(O)c1.OC(=O)C(O)C(O)C(=O)O,-0.230375,bioactive set
IMG2164,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12,2.017835,bioactive set
IMG2650,CCN(CC)C(=S)SSC(=S)N(CC)CC,-0.740392,bioactive set
IMG1897,[Na+].O=C1CN(\N=C\c2ccc(o2)c2ccc(cc2)[N+](=O)[O-])C(=N1)[O-],1.318373,bioactive set
IMG1739,CCCC(C)(COC(=O)NC(C)C)COC(=O)N,-0.074357,bioactive set
IMG1681,[Na+].[Na+].[O-]P(=O)(O)C(Cl)(Cl)P(=O)([O-])O,-0.602913,bioactive set
IMG2282,CC1(CC)CC(=O)NC1=O,1.747443,bioactive set
IMG1975,CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)c1ccc(F)cc1,-0.39477,bioactive set
IMG1999,Cc1c2cnccc2c(C)c2[nH]c3ccccc3c12,-0.102901,bioactive set
IMG2689,Cl.Cl.Clc1ccc(nn1)N1CC2CCC(N2)C1,1.983654,bioactive set
IMG1927,N#CC(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)C#N,-1.009751,bioactive set
IMG2813,CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO,-0.63765,bioactive set
IMG2645,OC(=O)\C=C/c1c[nH]cn1,0.185554,bioactive set
IMG2311,CNC(=O)c1ncc2[nH]c3ccccc3c2c1,2.538293,bioactive set
IMG2540,OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,-0.118582,bioactive set
IMG2122,O=C(N1CCCCC1)c1ccc2OCCOc2c1,-0.321048,bioactive set
IMG1976,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.OC(=O)\C=C\C(=O)O,0.133588,bioactive set
IMG2502,Cl.NC(=N)NC(=N)Nc1cccc(Cl)c1,-0.624311,bioactive set
IMG2049,[Na+].Clc1ccc(cc1)Sc1nc2c(N)ncnc2n1[C@@H]1OC2CO[P@@](=O)([O-])O[C@@H]2[C@H]1O,-0.691125,bioactive set
IMG2332,CC[C@@]1(O)C(=O)OCc2c(=O)n3Cc4cc5ccccc5nc4c3cc12,10.393589,bioactive set
IMG2013,OS(=O)C[C@H](N)C(=O)O,-0.793033,bioactive set
IMG2429,Cl.NCC(O)C1CCCCCCC1,2.487438,bioactive set
IMG1797,COc1cc2N(C)C3[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]4(CC)C=CCN5CC[C@@]3(c2cc1[C@]1(CC2CN(CCc3c6ccccc6[nH]c13)CC(O)(CC)C2)C(=O)OC)[C@H]45.OS(=O)(=O)O,-1.838791,bioactive set
IMG2515,Cl.O=C(Nc1cccnc1)N1CCc2cc3c(ccn3C)cc12,-0.38548,bioactive set
IMG2663,O=C(Cc1ccc(Cl)c(Cl)c1)N(C)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1.CS(=O)(=O)O,-0.269757,bioactive set
IMG1862,CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(Cl)c1Cl)C,1.608813,bioactive set
IMG1987,Cl.NCCCC(N)(C(F)F)C(=O)O,-0.139146,bioactive set
IMG1603,COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](O)c2cc3OCOc3cc12,1.129603,bioactive set
IMG2231,Oc1ccccc1N1CC=C(NC1=O)c1cccc(c1)N(=O)=O,0.22839,bioactive set
IMG2834,Cl.CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc12,-0.711054,bioactive set
IMG1973,Cl.COc1ccc2C[C@H]3N(C)CCc4cccc(c2c1O)c34,0.392785,bioactive set
IMG2368,CCCn1c(=O)n(CCCOC(=O)c2ccc(cc2)S(=O)(=O)F)c2nc([nH]c2c1=O)C1CCCC1,-0.032395,bioactive set
IMG1690,C#CCn1c(=O)n(C)c2ncn(C)c2c1=O,-0.932258,bioactive set
IMG2717,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc21,-0.659564,bioactive set
IMG2667,Clc1ccc2c(c1)[nH]c(=O)n2C1CCN(CCCn2c(=O)[nH]c3ccccc23)CC1,-0.071181,bioactive set
IMG1605,Fc1ccc(cc1)C[C@H](N)C(=O)O,2.345433,bioactive set
IMG2027,Cl.COc1cc(I)c(OC)cc1CC(C)N,-0.181862,bioactive set
IMG2536,Br.CC(NCC(O)c1cc(O)cc(O)c1)Cc1ccc(O)cc1,-0.79609,bioactive set
IMG1992,Br.CCCN(CCC)CCc1ccc(O)c(O)c1,-2.131375,bioactive set
IMG2119,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.OC(=O)\C=C\C(=O)O,0.370394,bioactive set
IMG1877,Br.CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1,-1.342511,bioactive set
IMG2517,CC(=O)O.O=C(NCC1CCCCN1)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F,-0.256775,bioactive set
IMG2257,Fc1ccc(cc1)CC1CCN(CC1)CC(O)c1ccc(Cl)cc1,0.006392,bioactive set
IMG2070,COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1,0.38552,bioactive set
IMG2533,NC(=N)NCCCCNC(=O)[C@H](CC(C)C)NC(=O)C1OC1C(=O)O,-0.157408,bioactive set
IMG1702,NC(=N)Nc1ccc2[nH]c3c(C[C@@]4(O)[C@H]5Cc6ccc(O)c7O[C@@H]3[C@]4(CCN5CC3CC3)c67)c2c1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F,-1.108047,bioactive set
IMG2406,Cl.Cl.c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,-0.453604,bioactive set
IMG2424,Cl.CCOC(=O)c1cnc2n(CC)ncc2c1NN=C(C)C,0.011552,bioactive set
IMG2397,Cl.NC(=N)NC(=O)Cc1c(Cl)cccc1Cl,0.849604,bioactive set
IMG2253,Oc1ccc(cc1)c1coc2cc(O)cc(O)c2c1=O,1.341439,bioactive set
IMG1866,Cl.CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc12,0.503704,bioactive set
IMG2557,Fc1ccc(cc1)Nc1n[nH]c2ncnc(N)c12,-1.657088,bioactive set
IMG2346,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c5ccccc5n1c4[C@H]23,1.326909,bioactive set
IMG2223,N#CN/C(=N\CCSCc1nc[nH]c1C)/NC,-1.042106,bioactive set
IMG1936,Cl.OC(COc1cccc2[nH]c(=O)[nH]c12)CNC(C)(C)C,-0.525976,bioactive set
IMG2581,NC(=O)N1c2ccccc2C=Cc2ccccc12,-0.289765,bioactive set
IMG2147,[I-].C[C@H]1SC[C@H](O1)C[N+](C)(C)C,-2.051103,bioactive set
IMG2498,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12,0.209731,bioactive set
IMG2682,Clc1ccc(CCNC(=S)N2CCCc3cc(O)c(O)cc3C2)cc1,-1.361209,bioactive set
IMG1703,CO/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c1ccc(cc1)N(=O)=O,1.193718,bioactive set
IMG2321,Clc1ccc2c(O)cc(nc2n1)c1ccccc1,-2.000129,bioactive set
IMG1884,[Na]Oc1nc2cc([N+](=O)[O-])c(C#N)cc2nc1O[Na],0.473414,bioactive set
IMG1631,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,-2.977565,bioactive set
IMG2228,[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,1.175813,bioactive set
IMG1592,Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12,-0.512796,bioactive set
IMG2244,OC[C@H]1O[C@@H](c2[nH]c3cc(Cl)c(Cl)cc3n2)[C@H](O)[C@@H]1O,-1.263787,bioactive set
IMG2208,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)NC1CCCC1,0.25221,bioactive set
IMG2296,CC(=O)C(=O)C,-0.148793,bioactive set
IMG1945,CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12,-1.881627,bioactive set
IMG1736,Cl.OC(=O)[C@@H](N)CCCNC(=N)N(C)C,0.028941,bioactive set
IMG1880,O=C(OCCc1ccccc1)\C=C/c1ccc(O)c(O)c1,-1.161323,bioactive set
IMG2539,Br.C=CCN1CCc2cc(O)c(O)cc2C(C1)c1ccccc1,0.586636,bioactive set
IMG1648,[Na+].[Na+].CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(=C(CSC12)CSc1nc(=O)c([O-])nn1C)C(=O)[O-])/c1csc(N)n1,-1.442434,bioactive set
IMG1986,Cl.O=C(Nc1c(C)cccc1C)C(C)N,1.193718,bioactive set
IMG1679,[Na+].N#CCSCC(=O)N[C@]1(OC)C(=O)N2C(=C(CS[C@H]12)CSc1nnnn1C)C(=O)[O-],0.181862,bioactive set
IMG2705,Oc1nc2cc([N+](=O)[O-])c(cc2nc1O)[N+](=O)[O-],-0.543007,bioactive set
IMG2144,NC1CONC1=O,1.345766,bioactive set
IMG2271,Fc1ccc(cc1)C(=O)CCCN1CCC(C=C1)n1c(=O)[nH]c2ccccc12,0.919991,bioactive set
IMG1966,NCCS(=O)(=O)O,1.29773,bioactive set
IMG2448,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,-0.078922,bioactive set
IMG2471,COc1cccc(c1)C(=O)NCCN1CCN(CC1)c1ccc(Cl)cc1,0.11088,bioactive set
IMG2672,Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O,1.311188,bioactive set
IMG2537,O=c1ccc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2[nH]1,-0.262373,bioactive set
IMG2579,[Cl-].c1ccc2c(c1)[I+]c1ccccc21,1.450532,bioactive set
IMG1764,COc1cc2nc(cnc2cc1OC)c1ccccc1,3.978741,bioactive set
IMG2819,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C,-1.066124,bioactive set
IMG2699,CCOC(=O)C12CC2\C(=N\O)\c2ccccc2O1,-1.091135,bioactive set
IMG1887,OC(CNCCOc1ccc(O)c(c1)C(=O)N)COc1ccc(cc1)c1nc(cn1C)C(F)(F)F.CS(=O)(=O)O,-0.691601,bioactive set
IMG2212,CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl,-0.136486,bioactive set
IMG2358,OC(=O)Cc1ccc(O)c(O)c1,0.621413,bioactive set
IMG2795,CCN1C(=O)C=CC1=O,-0.114294,bioactive set
IMG2461,Cl.N=C(NCc1ccc(Cl)c(Cl)c1)NC(=O)c1nc(Cl)c(N)nc1N,-0.955641,bioactive set
IMG2326,Br.CCSC(=N)N,2.100568,bioactive set
IMG2494,Oc1ccc(cc1)c1coc2cc(O)ccc2c1=O,3.861906,bioactive set
IMG2315,OC(=O)\C=C\C(=O)O.S=C(NC1CCCCC1)N1CCC(CC1)c1nc[nH]c1,-0.757581,bioactive set
IMG2035,CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccn1)C(C)C.OP(=O)(O)O,0.264953,bioactive set
IMG2585,OC(=O)\C=C\C(=O)O.O=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1C2=CC[C@]2(C)[C@H](CC[C@@H]12)C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1,0.762941,bioactive set
IMG2584,Ic1ccc2NC(=O)\C(=C\c3cc(Br)c(O)c(Br)c3)/c2c1,-0.603905,bioactive set
IMG2045,CCCCCCCCCCCCCCCCCCOC[C@@H](OC)COP(=O)([O-])OCC[N+](C)(C)C,1.318373,bioactive set
IMG2383,CN(C)c1ncc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1,0.042518,bioactive set
IMG2747,[I-].[I-].[I-].CC[N+](CC)(CC)CCOc1c(cccc1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,-0.526333,bioactive set
IMG2605,CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(N)ncnc12,2.371595,bioactive set
IMG2524,NC(=O)CC[C@H](N)C(=O)O,-0.042518,bioactive set
IMG1839,CCC(=O)N1CCN(CC1)C(=O)c1ccccc1,-1.129048,bioactive set
IMG2028,Cl.CN(C)CC/C=C1/c2ccccc2OCc2ccccc\12,0.655634,bioactive set
IMG1742,OC(=O)\C=C/C(=O)O.Clc1ccc(cc1)C(C)(OCCC1CCCN1C)c1ccccc1,0.305407,bioactive set
IMG1777,O=C(Nc1ccccc1)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1,2.500102,bioactive set
IMG1658,Cl.OCC1NCC(O)C(O)C1O,-0.644597,bioactive set
IMG1806,Cl.CCC1(Cc2ccccc2O1)C1=NCCN1,-0.791524,bioactive set
IMG2709,Clc1oc(=O)c2ccccc2c1Cl,-0.005836,bioactive set
IMG1823,Cl.CNCC(O)c1ccc(O)c(O)c1,3.172727,bioactive set
IMG2322,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5CC4(C)[C@H]3CCC12C,-0.43296,bioactive set
IMG1761,OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.C1CCN(CC1)Cc1cccc(OCCCNc2sc3ccccc3n2)c1,0.797797,bioactive set
IMG1810,NC(=S)NCCC[C@H](N)C(=O)O,1.391182,bioactive set
IMG1989,[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,-0.350624,bioactive set
IMG2477,Cc1[nH]c2c(n1)n(Cc1ccco1)c(=O)n(C)c2=O,-0.9664,bioactive set
IMG1950,CCN(CC)C(=O)c1ccc(O)c(OC)c1,-0.437843,bioactive set
IMG2270,Fc1c[nH]c(=O)[nH]c1=O,0.993038,bioactive set
IMG2591,CCCC[C@]1(Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O)C1CCCC1,0.443163,bioactive set
IMG2375,C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(F)c(=O)[nH]c1=O,0.319341,bioactive set
IMG2520,NCCCCCCCCCCN,-0.905739,bioactive set
IMG2402,[Na+].CC(=CCC/C(=C1\[C@@H](OC(=O)C)CC2(C)[C@H]\1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@]21C)/C(=O)[O-])C,-1.009751,bioactive set
IMG1993,Br.CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c31,2.533211,bioactive set
IMG1672,NS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl,-0.632568,bioactive set
IMG2700,Cl.CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1,-1.208565,bioactive set
IMG2340,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,-0.5544,bioactive set
IMG2214,CCCCC/C=C\CC(O)/C=C/c1cccc(CC(O)CCCCO)n1,-0.072928,bioactive set
IMG2162,c1ccc(nc1)c1ccccn1,1.60004,bioactive set
IMG1943,COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1,0.146729,bioactive set
IMG1980,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,-0.567898,bioactive set
IMG2341,O=c1c2ccccc2c2n[nH]c3cccc1c23,0.542054,bioactive set
IMG1611,CCCCCCCCCCCCCCCC(=O)NCC(OCC)COP(=O)([O-])OCC[N+](C)(C)C,0.671315,bioactive set
IMG2109,O=C(Cc1ccc(Cl)c(Cl)c1)N(C)[C@H]1CCCC[C@@H]1N1CCCC1.CS(=O)(=O)O,-0.006471,bioactive set
IMG1919,Cn1cnc2[nH]c(=O)n(C)c(=O)c12,0.088728,bioactive set
IMG2356,OC(=O)\C=C\C(=O)O.Oc1ccc2N(C)C3N(C)CC[C@@]3(C)c2c1,0.060343,bioactive set
IMG1990,COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1.CS(=O)(=O)O,-0.320016,bioactive set
IMG1731,COc1c(OC)cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3c2c1OC,4.291532,bioactive set
IMG2788,Cl.CNCCc1ccc(O)c(O)c1,-0.069871,bioactive set
IMG1683,Clc1cc(Cl)c2c(O)cc(nc2c1)C(=O)O,0.362653,bioactive set
IMG2038,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O.OP(=O)(O)O,0.583222,bioactive set
IMG1569,CC[C@@H](C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O,0.020961,bioactive set
IMG1855,[Na+].[Na+].C[C@@H](NC[C@H](O)c1cccc(Cl)c1)Cc1ccc2OC(Oc2c1)(C(=O)[O-])C(=O)[O-],-1.691507,bioactive set
IMG2242,N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O,0.294211,bioactive set
IMG1646,O=c1cc([nH]c(c1)C(=O)O)C(=O)O,-0.740034,bioactive set
IMG2746,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)NCc1ccccc1,-0.81582,bioactive set
IMG2458,COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F.OC(=O)\C=C\C(=O)O,-0.705615,bioactive set
IMG2390,OC[C@H]1O[C@@H](Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[C@H](F)[C@@H](O)[C@@H]1O,-0.792556,bioactive set
IMG1715,Cl.Cl.COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,0.549795,bioactive set
IMG2051,ClCC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1,0.362177,bioactive set
IMG2550,Cl.ClCCN(CC)Cc1ccccc1Br,1.67916,bioactive set
IMG1827,OCNc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(C=O)cc1.OCNc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(C=O)cc1.OC(=O)\C=C/C(=O)O,0.098812,bioactive set
IMG2634,Nc1cc(O)nc(N)n1,0.302151,bioactive set
IMG1974,Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,-0.01981,bioactive set
IMG1913,Cl.Cl.C[C@@H](N)C1CCC(CC1)C(=O)Nc1ccncc1,1.336198,bioactive set
IMG2161,Clc1ccc(cc1)C(C(Cl)Cl)c1ccccc1Cl,0.111555,bioactive set
IMG2114,Brc1c(ccc2nccnc12)NC1=NCCN1,0.227278,bioactive set
IMG1754,N#C/C(=C(\N)/Sc1ccccc1N)/C(=C(\N)/Sc1ccccc1N)\C#N,0.609543,bioactive set
IMG2141,Clc1ccc2oc(=O)[nH]c2c1,-0.621214,bioactive set
IMG2642,CN1CCN(CC1)c1nc2cc(ccc2n2cccc12)C(F)(F)F.OC(=O)\C=C\C(=O)O,-0.267692,bioactive set
IMG2695,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)NC1CCCCC1,-0.004129,bioactive set
IMG2758,[Na+].O=C1[N-]C(=O)C(N1)(c1ccccc1)c1ccccc1,-0.474367,bioactive set
IMG2301,Cl.CN(C)CCOC(=O)COc1ccc(Cl)cc1,-0.011552,bioactive set
IMG2445,O=c1ccc2ccc(O)c(O)c2o1,1.480942,bioactive set
IMG2552,[Na+].[O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N12)C[n+]1ccc(cc1)C(=O)N,-0.826896,bioactive set
IMG2565,[Cl-].[Cl-].Nc1cc(C)[n+](CCCCCCCCCC[n+]2c(C)cc(N)c3ccccc23)c2ccccc12,-0.542411,bioactive set
IMG2487,OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N[C@H]1CCC[C@@H]1O,-0.621969,bioactive set
IMG2031,Cl.COc1cccc(OC)c1OCCNCC1COc2ccccc2O1,-0.533797,bioactive set
IMG1682,O=C(Nc1ccc2c(ccn2C)c1)Nc1snc(C)c1,-0.294966,bioactive set
IMG2255,OCC1O[C@H](O)C(Cl)C(O)C1O,1.690753,bioactive set
IMG2217,Br.N#Cc1ccc2c(COC2(CCCN(C)C)c2ccc(F)cc2)c1,-0.644359,bioactive set
IMG2577,Br.COc1ccc2CC3N(C)CCC4(CCCCC34)c2c1,0.418113,bioactive set
IMG1750,NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)Cl,1.680193,bioactive set
IMG2274,Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O,-0.859489,bioactive set
IMG2412,Cl.Clc1ccc(cc1)Cn1c(CN2CCCC2)nc2ccccc12,-0.450865,bioactive set
IMG2505,Oc1ccc2CC3N(CC[C@](C)([C@H]3C)c2c1)CC1CC1,-1.208764,bioactive set
IMG2506,COc1ccccc1NC(=O)Nc1nc(nc2ccccc12)c1cccnc1,-0.146729,bioactive set
IMG1756,[Zn+2].O=C(CCC[C@@H](N)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C,-0.807325,bioactive set
IMG1799,Cl.CCCN(CCC)[C@@H]1CCc2c(F)ccc(O)c2C1,0.609265,bioactive set
IMG2613,O=C(OCC1CCN(CCNS(=O)(=O)C)CC1)c1cn(C)c2ccccc12,-0.950361,bioactive set
IMG1776,[I-].C[C@H]1OC[C@H](O1)C[N+](C)(C)C,-1.898658,bioactive set
IMG2222,[Na+].CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1,-1.052269,bioactive set
IMG1809,Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1,0.114294,bioactive set
IMG2381,Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0.10695,bioactive set
IMG2034,CCCn1c(=O)n(CCC)c2ncn(C)c2c1=O,-0.442925,bioactive set
IMG2019,COc1cc(/C=C\C(=O)Nc2ccccc2C(=O)O)ccc1OC,-1.379788,bioactive set
IMG1687,Clc1cc2[nH]c(=O)c(=O)[nH]c2cc1Cl,0.32208,bioactive set
IMG2048,c1ccc(/C=C\CN2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1,-0.24292,bioactive set
IMG2679,Clc1cccc(\C=C/c2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,2.413954,bioactive set
IMG2774,CCN(CC)CCOCCOC(=O)C1(CCCC1)c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,-0.031283,bioactive set
IMG1585,Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1ccccc1,-0.165586,bioactive set
IMG1643,Cl.CCc1cccc(c1)N(C)C(=N)Nc1cccc2ccccc12,1.208883,bioactive set
IMG2638,Cn1c2nc([nH]c2c(=O)n(C)c1=O)C1CCCC1,1.073627,bioactive set
IMG1782,Cl.COC(=O)C(N)Cc1ccc(Cl)cc1,-0.111555,bioactive set
IMG2306,OC(=O)\C=C\C(=O)O.CC(C)Oc1cccnc1N(C)C1CCN(CC1)Cc1ccccc1,-0.971481,bioactive set
IMG2000,NC(CCC(=O)O)C=C,0.711649,bioactive set
IMG1639,Br.NC1CCc2cc(O)c(O)cc2C1,-0.792001,bioactive set
IMG2056,Cl.Cl.NCCSSCCN,-0.041565,bioactive set
IMG2046,COc1ccc(cc1)CCn1nnnc1C1(CC1)c1ccc(C)cc1,-1.769437,bioactive set
IMG2538,Fc1ccc(cc1)C(=C1CCN(CC1)CCN1C(=S)N=C2C=CC=CC2C1=O)c1ccc(F)cc1,-1.397494,bioactive set
IMG2133,OC1=NC(=O)C(N1)(c1ccccc1)c1ccccc1,2.45147,bioactive set
IMG2195,O=C1NC(=O)C(=C1Nc1ccc(O)c(Cl)c1)c1ccccc1N(=O)=O,-1.953363,bioactive set
IMG2059,CC(C)N(CCC(C(=O)N)(c1ccccc1)c1ccccn1)C(C)C,-0.354634,bioactive set
IMG2688,CCCCCCCCCCCCCCCCCC(=O)NCC(OCC)COP(=O)([O-])OCC[N+](C)(C)C,1.685671,bioactive set
IMG2664,CN(N=O)c1cc(O)ccc1O,0.031283,bioactive set
IMG1772,[Na+].[Na+].O=c1ccn(c(=O)[nH]1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O,-2.152733,bioactive set
IMG2211,Cl.Cl.CN1CCN(CC1)CC(=O)n1c2ccccc2[nH]c(=O)c2csc(C)c12,1.042384,bioactive set
IMG1930,Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)N(=O)=O,-1.187247,bioactive set
IMG2029,CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1,-0.938253,bioactive set
IMG2041,Clc1ccc2N=C(C)NS(=O)(=O)c2c1,-0.017746,bioactive set
IMG1907,Oc1ccc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)c1,-0.746346,bioactive set
IMG2840,CCn1c(=O)[nH]c2cc(Cl)c(Cl)cc12,0.011552,bioactive set
IMG2152,CCN(CC)C(=O)N[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34,-0.879617,bioactive set
IMG1997,OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,1.281175,bioactive set
IMG2683,COc1ccc2c(CCC3C2CC[C@]2(C)[C@@H](NCCCCCCN4C(=O)C=CC4=O)CCC32)c1,-1.798219,bioactive set
IMG2686,OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,-0.23633,bioactive set
IMG2093,[Na+].Nc1ccn(c(=O)n1)[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H]1O,1.198839,bioactive set
IMG2725,[Cl-].CC[N+](C)(C)c1cccc(O)c1,-1.436241,bioactive set
IMG1620,Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1,2.439005,bioactive set
IMG1859,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(=O)C)C(O)C1C(C)(C)CCC(O)C21C,2.208868,bioactive set
IMG1686,CCCN(CCC)CCc1c[nH]c2ccc(cc12)C(=O)N.OC(=O)\C=C\C(=O)O,0.983788,bioactive set
IMG2065,Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)OC(C)C,-1.020033,bioactive set
IMG1778,[I-].O=C(OC1CC[N+](C)(C)CC1)C(c1ccccc1)c1ccccc1,0.543999,bioactive set
IMG2718,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,1.256959,bioactive set
IMG1775,Br.C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c31,-0.457296,bioactive set
IMG1908,Cl.CCN1CC[C@@H](CNC(=O)c2c(O)c(CC)cc(Cl)c2OC)C1,-0.583699,bioactive set
IMG1618,Cl.C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)[C@@H]([C@@H](O)[C@H]12)[C@H](N(C)C)C(=C(C(=O)N)C3=O)O,0.52014,bioactive set
IMG2765,OC(CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C(=O)O,-1.678605,bioactive set
IMG2149,O=C(N[C@@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)C(C)C)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,-0.011791,bioactive set
IMG2796,Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12,-2.069881,bioactive set
IMG2151,OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc12,-1.557045,bioactive set
IMG1882,NC(=N)N[C@@H](CCC(=O)O)C(=O)O,0.073047,bioactive set
IMG1926,Cl.Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(cc\23)C(F)(F)F)CC1,-0.028941,bioactive set
IMG2571,Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,0.011791,bioactive set
IMG2423,Cl.Cl.Fc1ccc(cc1)C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1,0.931583,bioactive set
IMG1873,Cl.ClCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1,-0.456105,bioactive set
IMG2827,CCCCc1ccc(nc1)C(=O)O,1.280064,bioactive set
IMG2078,O=C(CN1CCCC1=O)Nc1c(C)cccc1C,-0.245461,bioactive set
IMG1979,Cl.COc1cccc2OC[C@H]3CN(CCCCn4c(=O)[nH]c5c(sc6ncc(nc56)c5ccccc5)c4=O)C[C@H]3c12,-0.508151,bioactive set
IMG2698,Cl.Cl.Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1,1.02976,bioactive set
IMG2265,NC(=O)OCC(COC(=O)N)c1ccccc1,-0.885334,bioactive set
IMG2339,Br.Oc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(O)c4c(c1)c23,0.70633,bioactive set
IMG1644,O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)C(N)C1=CCC=CC1,1.506389,bioactive set
IMG1843,OCC1N(C)CC(O)C(O)C1O,-1.298683,bioactive set
IMG2837,COc1cc(cc(OC)c1O)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@@]3(O)C[C@H]2O)c2cc3OCOc3cc12,-0.02902,bioactive set
IMG1876,COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,-0.491834,bioactive set
IMG2239,OC(=O)[C@H](Cc1ccc(OCCN(C)c2ccccn2)cc1)Nc1ccccc1C(=O)c1ccccc1,0.0,bioactive set
IMG1745,OC(=O)\C=C\C(=O)O.CN(C)CC(C)CN1c2ccccc2CCc2ccccc12,1.06267,bioactive set
IMG2343,Clc1ccc(cc1)CC(N)C(=O)O,0.410451,bioactive set
IMG1638,Cl.CC(NCCc1ccc(O)c(O)c1)CCc1ccc(O)cc1,-0.802243,bioactive set
IMG1952,C[C@@H]1CC[C@@H](C(C)C)[C@H](C1)P(=O)(c1ccccc1)c1ccccc1,1.613696,bioactive set
IMG1580,OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO,0.420296,bioactive set
IMG2641,Cl.CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(F)(F)F,-1.8773,bioactive set
IMG2160,[O-]P(=O)(C)C1=CC[NH2+]CC1,-1.446523,bioactive set
IMG2624,O=c1c2ccccc2[se]n1c1ccccc1,-2.003146,bioactive set
IMG2256,CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O,1.872099,bioactive set
IMG2810,CSc1ccc(c(OC)c1)C(=O)N1CCC(CC1)Cc1ccccc1,-0.152803,bioactive set
IMG2454,CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC,0.794541,bioactive set
IMG1760,CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)c1ccc(Cl)cc1,-0.100241,bioactive set
IMG2235,NC(=N)N1CCc2ccccc2C1.NC(=N)N1CCc2ccccc2C1.OS(=O)(=O)O,-0.363407,bioactive set
IMG2597,O=C1OC(=O)C2(C)C3CCC(O3)C12C,1.640414,bioactive set
IMG1664,Cl.COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(=O)C,-0.549279,bioactive set
IMG2189,CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,-0.611925,bioactive set
IMG1845,Clc1ccc2nc(N)n3nc(nc3c2c1)c1ccco1,-0.252289,bioactive set
IMG2541,Cl.CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1,-1.751969,bioactive set
IMG2123,CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3ccc(I)cc3)nc(Cl)nc12,0.612719,bioactive set
IMG2202,Cl.CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12,-0.168206,bioactive set
IMG2729,Oc1cc(O)cc(c1)[C@H](N)C(=O)O,-0.534154,bioactive set
IMG2308,CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1.OC(=O)\C=C\C(=O)O,-2.309148,bioactive set
IMG1924,[Cl-].COc1c(OC)ccc2c1c[n+](C)c1c3cc4OCOc4cc3ccc21,2.884153,bioactive set
IMG1744,O=C(Cc1ccccc1)N(C)[C@@H]1CC[C@]2(CCCO2)C[C@H]1N1CCCC1,0.072928,bioactive set
IMG1567,C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,-0.673657,bioactive set
IMG1982,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CC2C=CC1C2,0.004129,bioactive set
IMG1582,[Cl-].NC(=O)OCC[N+](C)(C)C,2.639208,bioactive set
IMG2640,OC(=O)C1NCCN(CCCP(=O)(O)O)C1,2.179689,bioactive set
IMG1826,NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C,-0.011552,bioactive set
IMG2507,Cl.CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)O)cc3)nc12,-0.606843,bioactive set
IMG2846,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc23)CC1,-0.039262,bioactive set
IMG1723,[Br-].CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C,-0.442993,bioactive set
IMG2437,O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1C(=O)c3ccccc3C(=O)c1c2O)C(=O)C,-1.374168,bioactive set
IMG2805,Cl.NNc1nncc2ccccc12,1.937911,bioactive set
IMG2485,Cl.CC(C)NC[C@H](O)c1ccc(O)c(O)c1,-0.826723,bioactive set
IMG2443,Br.CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,3.105398,bioactive set
IMG1625,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O,2.649812,bioactive set
IMG2545,Br.NCc1cc(O)no1,-1.065258,bioactive set
IMG2127,Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1,-0.213348,bioactive set
IMG1743,Cl.Oc1noc2CNCCc12,2.562398,bioactive set
IMG1584,CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12.OC(=O)CCC(=O)O,-0.916359,bioactive set
IMG2620,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,42.387355,bioactive set
IMG2616,OC(=O)[C@@H](N)Cc1ccc(O)c(I)c1,-1.497881,bioactive set
IMG2559,O=C1C2=C(OC(C)(C)CC2)c2ccccc2C1=O,2.184594,bioactive set
IMG2628,Cl.NO,-0.897099,bioactive set
IMG1755,OC(=O)c1cc(O)c2ccccc2n1,0.007408,bioactive set
IMG2633,OC(=O)Cc1c[nH]c2ccc(O)cc12,0.115563,bioactive set
IMG2250,CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc12,-0.083709,bioactive set
IMG1732,CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1,-0.017779,bioactive set
IMG2563,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(Nc1cccc(c1)C(=O)Nc1ccc(c2cc(cc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1ccc(c2cc(cc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],0.06593,bioactive set
IMG1834,O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C,1.196378,bioactive set
IMG2669,Cl.COC(=O)C1=C(C)NC(=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(c1)[N+](=O)[O-])C,-0.527444,bioactive set
IMG2344,Cc1ccc(cc1)C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O.CN1CCC[C@@H]1c1cccnc1,2.482393,bioactive set
IMG1616,OC(=O)C(C)(N)Cc1ccc(O)c(O)c1,-0.559298,bioactive set
IMG1709,CCCCN1CCC(CC1)n1c(=O)[nH]c2ccccc12.OC(=O)C(=O)O,1.509733,bioactive set
IMG1606,[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C,-0.432622,bioactive set
IMG2040,NC(=O)c1ccc2[nH]ccc2c1,3.473572,bioactive set
IMG1583,CCCC1(C)C(C#N)(C#N)C1(C#N)C#N,0.106674,bioactive set
IMG1767,Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12,-0.002963,bioactive set
IMG1610,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,-1.734193,bioactive set
IMG2706,Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,-0.620783,bioactive set
IMG2180,CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C\C)/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(=O)C)[C@@H]12)C,-2.42387,bioactive set
IMG2177,COC(=O)[C@H](NC(=O)c1cc(nc2ccccc12)c1ccccc1)c1ccccc1,-0.596337,bioactive set
IMG2234,Cl.CCn1ccnc1CC1COc2ccccc2O1,1.411949,bioactive set
IMG2181,C1COc2c(O1)cccc2N1CCN(CC1)C1Cc2ccccc2C1,0.31854,bioactive set
IMG1850,COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCCC1,-0.908211,bioactive set
IMG2821,OC(=O)\C=C\C(=O)O.CN1CC(c2ccccc2)c2cccc(N)c2C1,-1.543069,bioactive set
IMG2328,NC(=O)c1nnn(Cc2c(F)cccc2F)c1,-1.912724,bioactive set
IMG2014,Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,1.013403,bioactive set
IMG2186,OC(=O)[C@@H](N)CCS(=N)(=O)C,1.436395,bioactive set
IMG2334,C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,-1.550477,bioactive set
IMG2554,Clc1ccc(cc1C(=O)Nc1ccccc1)[N+](=O)[O-],4.2677,bioactive set
IMG2323,[Na+].[Na+].[Na+].[Na+].OC1C(O)C(COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@H]([C@H](OP(=O)([O-])[O-])[C@H]2O)n2cnc3c(N)ncnc23)OC1N1C=CCC(=C1)C(=O)N,0.066671,bioactive set
IMG2714,Cl.C[Se]C[C@H](N)C(=O)O,-1.44158,bioactive set
IMG2318,[O-][N+](=O)CCC(=O)O,1.644557,bioactive set
IMG1898,[Li+].[Li+].O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)CP(=O)(O)OP(=O)([O-])[O-])O[C@H]1n1cnc2c(N)ncnc12,-0.24298,bioactive set
IMG2684,CSC(=N)N.CSC(=N)N.OS(=O)(=O)O,0.100748,bioactive set
IMG1700,CC[C@@H](C(=O)N)N1CCCC1=O,-0.344468,bioactive set
IMG1759,[NH4+].[NH4+].CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)([O-])O)[C@@H](COP(=O)([O-])O)O1,-0.145195,bioactive set
IMG2284,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)SCc1ccc(cc1)[N+](=O)[O-],-0.822279,bioactive set
IMG2647,Cl.Cl.NCCc1ncn(C)c1,0.928212,bioactive set
IMG2426,[Na+].CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc12,0.78598,bioactive set
IMG1864,Cl.c1ccc(cc1)CN1CCC2(CCCc3ccccc23)CC1,-0.56152,bioactive set
IMG1947,CC(C)NC[C@H](O)c1ccc(O)c(O)c1.OC(=O)[C@@H](O)[C@H](O)C(=O)O,0.403731,bioactive set
IMG2058,Cl.CCN(CC)CC(=O)Nc1c(C)cccc1C,1.687523,bioactive set
IMG2770,[Br-].OCC(OC(=O)C1CC2CCC(C1)[N+]2(C)C(C)C)c1ccccc1,0.945991,bioactive set
IMG2220,Nc1ccc(cc1)c1[nH]c2cc(ccc2n1)c1[nH]c2ccc(N)cc2n1,0.763756,bioactive set
IMG1818,CC(C)C(=O)c1c(nn2ccccc12)C(C)C,0.136306,bioactive set
IMG1856,Cl.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,-0.820797,bioactive set
IMG2781,CNCCc1c[nH]c(CCC(c2ccccc2)c2ccccc2)n1.OC(=O)C(=O)O.OC(=O)C(=O)O,-0.981549,bioactive set
IMG2283,O=C1CCCC1Cc1ccc(cc1)C(C)C(=O)O,-0.541519,bioactive set
IMG1996,[O-][N+](=O)/C=C\c1ccc2OCOc2c1,2.824638,bioactive set
IMG2379,Oc1cc(O)cc(c1)C(O)CNC(C)(C)C.Oc1cc(O)cc(c1)C(O)CNC(C)(C)C.OS(=O)(=O)O,-1.011921,bioactive set
IMG2696,NC(=O)NO,0.044447,bioactive set
IMG2290,CNC(=O)[C@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c(ncnc12)NCc1cccc(I)c1,0.22446,bioactive set
IMG2468,Cl.Cl.NCCc1nc[nH]c1	H-119,-0.657823,bioactive set
IMG1716,OC(=O)COc1cc2C[C@@](C)(C3CCCC3)C(=O)c2c(Cl)c1Cl,0.0,bioactive set
IMG1578,Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1,-0.151862,bioactive set
IMG2303,N#C/C(=C/c1ccc(O)c(O)c1)/C(=S)N,-0.855614,bioactive set
IMG2175,COc1ccc(cc1)C=C(C#N)C#N,0.161493,bioactive set
IMG2145,OCCSC1=C(SCCO)C(=O)N(c2ccc(cc2)c2ccccc2)C1=O,1.206009,bioactive set
IMG1647,O=C(Nc1ccnc2ccccc12)N1CCc2cc(C)c(Cl)cc12,-0.388916,bioactive set
IMG1970,Clc1ccc(cc1)C1(O)CCN(CC1)Cc1c[nH]c2ccccc12,-2.209041,bioactive set
IMG2104,Cl.Cl.CNCCNS(=O)(=O)c1cccc2cnccc12,-3.296523,bioactive set
IMG1822,CNCCc1c[nH]c2ccc(O)cc12.OC(=O)C(=O)O,-0.721531,bioactive set
IMG2566,OC(=O)\C=C\C(=O)O.Oc1ccc2[nH]cc(CC(C)N)c2c1,-0.364469,bioactive set
IMG1787,Cl.CN1CCN2C(C1)c1ccccc1Cc1ccccc21,0.471884,bioactive set
IMG1579,O=C1CCC(=NN1)c1ccc(cc1)n1cncc1,0.397064,bioactive set
IMG2527,Clc1ccc(Cn2nc(C(=O)O)c3ccccc23)c(Cl)c1,-0.939324,bioactive set
IMG2068,[Cl-].O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C,-0.368914,bioactive set
IMG1650,O/N=C1/C(=C2/C(=O)Nc3cc(Br)ccc\23)\Nc2ccccc\12,1.257864,bioactive set
IMG2593,Cl.CN(C)CCN(Cc1cccs1)c1ccccn1,-0.116304,bioactive set
IMG2033,I.CC(C)C(N)COc1c(C)cccc1C,0.528925,bioactive set
IMG1960,Cl.NCCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)CCl,-0.514109,bioactive set
IMG2331,C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc31.OC(=O)C(O)C(O)C(=O)O,-0.038521,bioactive set
IMG2728,N#C/C(=C\c1cc(I)c(O)c(OC)c1)/C(=O)c1ccc(O)c(O)c1,-0.014075,bioactive set
IMG2359,OC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,-0.660786,bioactive set
IMG1988,[Na+].Clc1ccc(cc1)Cn1c2ccc(cc2c(SC(C)(C)C)c1CC(C)(C)C(=O)[O-])C(C)C,-1.151931,bioactive set
IMG2435,Cl.CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12,-0.118527,bioactive set
IMG2367,OC(=O)\C=C\C(=O)O.OC1CCCc2nc3ccccc3c(N)c12,-1.186007,bioactive set
IMG1680,Cl.CC(=N)NCCCC[C@@H](N)C(=O)O,0.063708,bioactive set
IMG1576,NCC1(CCCCC1)CC(=O)O,-1.022292,bioactive set
IMG2047,Oc1ccc(cc1)C(O)C(C)N1CCC(CC1)Cc1ccccc1.Oc1ccc(cc1)C(O)C(C)N1CCC(CC1)Cc1ccccc1.OC(=O)C(O)C(O)C(=O)O,-0.340023,bioactive set
IMG2143,Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1ccc(Cl)cc1,-1.431209,bioactive set
IMG2434,Cl.Cl.CC1NCCN(C1)S(=O)(=O)c1cccc2cnccc12,-2.299417,bioactive set
IMG1698,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,-1.186007,bioactive set
IMG2547,Br.OC(=O)C(N)Cc1c(C)onc1O,-1.210453,bioactive set
IMG2207,Clc1cc(Cl)cc(c1)C(=O)OC1CC2CCC(C1)N2C,1.537883,bioactive set
IMG1915,Cl.C1CN=C(N1)Cc1ccc2ccccc2c1,-0.066671,bioactive set
IMG2823,Cl.NCCS,0.890432,bioactive set
IMG2300,Cl.Cl.COc1ccccc1N1CCN(CCN(c2ccccn2)C(=O)c2ccc(F)cc2)CC1,1.357871,bioactive set
IMG2500,Cl.C#CCN(C)CCCOc1ccc(Cl)cc1Cl,0.040003,bioactive set
IMG1601,Cl.CN1C[C@H](C[C@H]2[C@H]1Cc1cn(C)c3cccc2c13)CS(=O)(=O)N(C)C,0.185198,bioactive set
IMG1717,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc(C(=O)N)c1O,-1.041553,bioactive set
IMG2095,[Na+].[O-]C(=O)CC1CCCc2ccccc2C1O,-1.304534,bioactive set
IMG2385,Cl.Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,0.151862,bioactive set
IMG2408,OC(=O)CC[C@H](N)C(=O)NC1CCC(C)(C)CC1,1.259346,bioactive set
IMG2002,OC(=O)c1ccc(cc1)C(C)(N)C(=O)O,0.165197,bioactive set
IMG1854,NC/C=C/C(=O)O,1.089704,bioactive set
IMG2594,Nc1cc(nc(N)[n+]1[O-])N1CCCCC1,0.530407,bioactive set
IMG2755,Cl.COc1ccc2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)c2c1,-1.031182,bioactive set
IMG2224,Cl.COC(=O)C(C)(N)Cc1ccc(O)cc1,0.017779,bioactive set
IMG2612,Cl.Cl.c1ccc(cc1)C(NCCNC(c1ccccc1)c1ccccc1)c1ccccc1,-0.81413,bioactive set
IMG2267,OC(=O)C(=O)O.Cc1ccccc1/C=C\C1=NCCN1,1.021552,bioactive set
IMG1740,Clc1ccc(O)c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-],-0.146677,bioactive set
IMG2297,COc1ccc2[nH]cc(CCNC(=O)C)c2c1,1.983099,bioactive set
IMG2153,Cl.CNCCC=C1c2ccccc2CCc2ccccc12,-1.283051,bioactive set
IMG2259,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,-0.865985,bioactive set
IMG2132,O=C1NC(C)(C)C(=O)N1c1ccc([N+](=O)[O-])c(c1)C(F)(F)F,-0.503738,bioactive set
IMG1571,Cl.OC(=O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1,0.089636,bioactive set
IMG2759,Cl.CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O,-0.04667,bioactive set
IMG2742,[O-][N+](=O)c1cccc2c[nH]nc12,0.694863,bioactive set
IMG2011,Cl.COc1ccc2c(C(=O)O[C@@H]2[C@@H]2N(C)CCc3cc4OCOc4c(OC)c23)c1OC,-0.039262,bioactive set
IMG2704,O=C(CC[C@@H](N)C(=O)O)NCS(=O)(=O)O,1.069703,bioactive set
IMG2241,Cl.CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1,-1.112669,bioactive set
IMG1840,Cl.CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12,0.335579,bioactive set
IMG2841,[Cl-].[Cl-].C[N+](C)(C)CCCCCC[N+](C)(C)C	TBU     TBU,-0.478551,bioactive set
IMG1766,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1.497881,bioactive set
IMG1676,COc1cc2c(CCNC(=O)C)c[nH]c2cc1O,-0.638562,bioactive set
IMG1774,CC(C)Cc1ccc(cc1)C(C)C(=O)O,-1.663077,bioactive set
IMG2771,Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,-0.422992,bioactive set
IMG1972,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(=C[C@@H](C(=O)O[C@H]5C[C@@H](CC=C2C)O[C@@]2(CC[C@H](C)[C@H](O2)[C@H](C)CC)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1,-1.069703,bioactive set
IMG2561,S=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Br)\S1,0.241498,bioactive set
IMG2413,C/C(=C\C=C/C(=C\C(=O)Nc1ccc(O)cc1)\C)/C=C/C1=C(C)CCCC1(C)C,-0.023705,bioactive set
IMG2450,Cl.OC(=O)COc1cccc(c1)C(CN1CCCC1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1,-1.072666,bioactive set
IMG2508,[K+].OCC(O)c1ccc(OS(=O)(=O)[O-])c(OC)c1,1.05785,bioactive set
IMG2562,OC(=O)C1CCNCC1,1.04822,bioactive set
IMG2007,OC(=O)[C@@H](N)Cc1c[nH]c2ccc(O)cc12,-0.713382,bioactive set
IMG1707,Cl.COc1cc2CCn3c(c/c(=N\c4c(C)cc(C)cc4C)\n(C)c3=O)c2cc1OC,0.191124,bioactive set
IMG2378,[Na+].CCCCCC(O)CCCC(=O)[O-],-0.157789,bioactive set
IMG2108,Cc1nn(c2nc(NC3CCCCC3)cc(C)n2)c(C)c1,-1.614185,bioactive set
IMG1874,OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O,3.046135,bioactive set
IMG2630,Cl.Clc1ccc(cc1)C1(O)CCN(CCC(c2ccccc2)(c2ccccc2)C(=O)N(C)C)CC1,-0.755607,bioactive set
IMG1821,[Br-].[Br-].C[NH2+]CCCCC[NH2+]CCC1CC2CCCC(C1)C2,-0.577817,bioactive set
IMG2001,Cl.O=C(NC1CC2CC[C@]1(CS(=O)(=O)N1CCN(CC1)c1ccccc1C)C2(C)C)[C@@H](N)CCS(=O)(=O)C,3.016503,bioactive set
IMG1637,Oc1ccc(cc1)Cn1ccnc1S,1.472694,bioactive set
IMG2439,Cl.Ic1cc(Cl)c(N=C2NCCN2)c(Cl)c1,-0.903766,bioactive set
IMG2479,Cl.NCCc1ccc(O)c(O)c1,0.847466,bioactive set
IMG1783,Cl.CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,-0.679306,bioactive set
IMG1815,N#CSc1ccc2oc(cc2c1)C1=NCCN1,-0.165197,bioactive set
IMG2629,Clc1ccc(c(Cl)c1)[C@]1(OC[C@H](COc2ccc(cc2)N2CCN(CC2)C(=O)C)O1)Cn1cncc1,0.170382,bioactive set
IMG1983,Cl.NC(=N)NCCNOS(=O)c1cccc2cnccc12,1.33861,bioactive set
IMG2330,Clc1ccc2c(c1)[nH]c(=O)c(c1ccc(cc1)Oc1ccccc1)c2O,-0.117786,bioactive set
IMG2100,Cl.NCCc1c[nH]c2ccc(O)cc12,0.525221,bioactive set
IMG1914,OC(=O)C(C)c1cccc(c1)C(=O)c1ccccc1,-0.466699,bioactive set
IMG2833,Cl.Fc1ccc(cc1)[Si](O)(CCCN1CCCCC1)C1CCCCC1,-0.246684,bioactive set
IMG1748,Cl.CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(=O)N,1.90013,bioactive set
IMG2433,CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc21,-0.938583,bioactive set
IMG2077,CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1,-0.014816,bioactive set
IMG2357,COc1cc2CCN(C(=O)Nc3cc(F)cc(c3)c3cccnc3)c2cc1C(F)(F)F,-0.566706,bioactive set
IMG1670,Cl.CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,-1.920132,bioactive set
IMG1660,NCCc1c(C)[nH]c2ccc(O)cc12.OC(=O)\C=C\C(=O)O,0.260759,bioactive set
IMG2173,CC(C)NCC(O)c1cc(O)cc(O)c1.CC(C)NCC(O)c1cc(O)cc(O)c1.OS(=O)(=O)O,-0.230386,bioactive set
IMG2240,Cl.CNCCCC12CCC(c3ccccc13)c1ccccc21,-2.292009,bioactive set
IMG2580,COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c1cccs1,5.972262,bioactive set
IMG1844,Oc1ccc(cc1)C[C@](C)(N)C(=O)O,3.460238,bioactive set
IMG2504,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,1.45047,bioactive set
IMG1899,N#C/C(=C\c1ccc(O)cc1)/C(=C(C#N)C#N)N,-0.161493,bioactive set
IMG1780,[Na+].CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1,-0.634118,bioactive set
IMG2460,Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C,-0.609671,bioactive set
IMG2304,O=C1OC(=O)C2C3CCC(O3)C12,-0.99192,bioactive set
IMG1675,C/N=C(\N)/NCCC[C@H](N)C(=O)O.CC(=O)O,-1.188971,bioactive set
IMG1971,Cl.C=CCN1CCC23[C@H]4Oc5c(O)ccc(CC1[C@]3(O)CCC4=O)c25,-0.257795,bioactive set
IMG1912,Cl.CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,-0.122231,bioactive set
IMG2687,Cl.COc1ccc(NC(=O)c2ccc(cc2)c2ccc(cc2C)c2noc(C)n2)cc1N1CCN(C)CC1,-0.508924,bioactive set
IMG2185,O=Nc1ccc2oc(=O)ccc2c1,0.611894,bioactive set
IMG1922,Cl.Cl.CN(CCCc1nc2ccccc2[nH]1)CC[C@]1(CCC2=CC(=C[C@@H](=C2C1)C(C)C)F)OC(=O)C1CC1,0.381508,bioactive set
IMG1701,OC(=O)\C=C/C(=O)O.Brc1ccc2CCN(C[C@H](C)N)c2c1.Brc1ccc2CCN(C[C@H](C)N)c2c1,-0.211866,bioactive set
IMG2409,Cl.O=S(=O)(N1CCNCC1)c1cccc2ncccc12,-0.005186,bioactive set
IMG2752,Fc1cccc(/C=N\N=C/c2cccc(F)c2)c1,-0.872653,bioactive set
IMG2757,COCc1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O,-0.036299,bioactive set
IMG1878,Cl.CNC1(C)C2CCC(C2)C1(C)C,-1.845312,bioactive set
IMG1628,Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0.506701,bioactive set
IMG2763,O=C(Nc1cccc(Cl)c1)NC1=NC(=O)CN1C,0.17779,bioactive set
IMG1814,C#CCN1C(=C(C(=O)OC)C(c2cccc(c2)N(=O)=O)C(=C1C)C(=O)OCC)C,-0.850429,bioactive set
IMG1786,C=CCc1cccc(/C=N\NC(=O)CN2CCN(CC2)Cc2ccccc2)c1O,-1.363797,bioactive set
IMG2745,NS(=O)(=O)C#Cc1ccccc1,0.41188,bioactive set
IMG2710,OC(=O)C(=O)O.Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,0.128898,bioactive set
IMG1953,Cl.NCC(O)c1ccc(O)c(OC)c1,-0.742273,bioactive set
IMG1724,Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O,3.438755,bioactive set
IMG2754,O=NSC(C)(C)[C@H](NC(=O)C)C(=O)O,0.773386,bioactive set
IMG2829,CSC(=N)NCCC[C@H](N)C(=O)O.CC(=O)O,-0.510405,bioactive set
IMG1757,OC(=O)c1cc(ccc1NCCCc1ccccc1)[N+](=O)[O-],-0.083709,bioactive set
IMG2097,Cl.COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC,-1.28231,bioactive set
IMG2627,Cl.[NH-]c1on[n+](c1)N1CCOCC1,1.026737,bioactive set
IMG2187,CN[C@H](CC(=O)O)C(=O)O,0.179272,bioactive set
IMG1861,[O-][N+](=O)c1ccc(NS(=O)(=O)C)c(Oc2ccccc2)c1,-0.834872,bioactive set
IMG2345,Oc1ccc(c(O)c1)c1oc2cc(O)cc(O)c2c(=O)c1O,-1.39417,bioactive set
IMG2210,Cl.Cl.Cl.NCCC1CCCC(CCN)N1,0.0,bioactive set
IMG2363,FC(F)(F)c1ccccc1n1cncc1,-0.274093,bioactive set
IMG2243,Cl.Clc1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2ncccc12,1.908279,bioactive set
IMG1891,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.036299,bioactive set
IMG1656,OC(=O)\C=C\C(=O)O.C[C@]12N[C@H](Cc3ccccc13)c1ccccc21,0.250388,bioactive set
IMG2778,ClCCN(CCCl)c1ccc(cc1)CC(N)C(=O)O,1.118595,bioactive set
IMG2542,O=NN(C)c1ccc(O)c(O)c1,-0.06593,bioactive set
IMG2395,[Na+].COc1ccc2cc(ccc2c1)[C@H](C)C(=O)[O-],-1.127485,bioactive set
IMG2414,COc1cc2nc(nc(N)c2cc1OC)N1CCN(C(=O)OCc2ccccc2)C(C1)C(=O)NC(C)(C)C,0.380767,bioactive set
IMG1685,Cl.CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12,-0.989698,bioactive set
IMG1738,CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34.OC(=O)\C=C\C(=O)O,-0.342987,bioactive set
IMG2430,Cl.Fc1ccc(cc1)CN(C1=NCCN1)c1c(Cl)cccc1Cl,1.346018,bioactive set
IMG2286,Cl.O=c1cc(oc2c(cccc12)c1ccccc1)N1CCOCC1,-1.491214,bioactive set
IMG2467,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC)ncnc12,-0.222978,bioactive set
IMG2636,Br.CCCN(CCC)C1CCc2ccc(O)cc2C1,-0.475588,bioactive set
IMG1586,Cl.Fc1ccc(cc1)C(OCCCc1c[nH]cn1)c1ccc(F)cc1,0.083709,bioactive set
IMG1888,ONC(=N)NCCC[C@H](N)C(=O)O.CC(=O)O,2.425352,bioactive set
IMG2783,Cl.CC(C)NC(C)Cc1ccc(I)cc1,0.428178,bioactive set
IMG2769,Cl.Cl.C[C@@H](N)Cc1nc[nH]c1,-0.174086,bioactive set
IMG2106,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1c1ccc(cc1)Cn1c(CC)nc2c(C)cc(C)nc12,0.645229,bioactive set
IMG2676,OCC1OC(C(O)C1O)n1cnc2c(ncnc12)NCc1ccccc1C,-0.482255,bioactive set
IMG1865,CCCC(=O)NCCc1c2c3ccccc3CCCn2c2ccc(OC)cc12,-0.014816,bioactive set
IMG2626,Cl.Cl.CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C,-0.466699,bioactive set
IMG1933,Cc1ccccc1N1C(C)Nc2cc(Cl)c(cc2C1=O)S(=O)(=O)N,0.119267,bioactive set
IMG2309,Clc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])c2ncccc12,1.891982,bioactive set
IMG1817,N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-],-1.33787,bioactive set
IMG2057,COc1cc2c(CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)cc1O,-1.518623,bioactive set
IMG2012,Cl.O=C(C1CC1)c1ccc(OCCCc2nc[nH]c2)cc1,2.224597,bioactive set
IMG2225,CC(C)NC[C@@H](O)c1ccc(O)c(O)c1.OC(=O)[C@@H](O)[C@H](O)C(=O)O,0.44003,bioactive set
IMG2707,Cl.OC(=O)C1=CCCNC1,-1.023774,bioactive set
IMG2573,Cl.COc1cc(cc(OC)c1OC)c1c(C(=O)OC)n(Cc2ccnc(C)c2)c(=O)c2c(nccc12)OCc1ncccn1,-0.361506,bioactive set
IMG2797,OC(CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)(C)C,-0.051115,bioactive set
IMG2567,NCCS(=O)O,-0.106674,bioactive set
IMG2124,Cl.C1CN=C(N1)C1COc2ccccc2O1,1.680115,bioactive set
IMG2702,OC(=O)C(N)c1onc(O)c1,1.743083,bioactive set
IMG2466,O=C(Nc1ccc(cc1)C(F)(F)F)c1cnoc1C,5.944112,bioactive set
IMG2776,NC(=O)CI,-0.107415,bioactive set
IMG2654,C/C(=C(\C#N)/C(=O)Nc1cc(Br)ccc1Br)/O,-0.479292,bioactive set
IMG2094,COc1[nH]c2ccc(F)cc2c1C(=O)OCC1CCN(CCNS(=O)(=O)C)CC1.[O-]S(=O)(=O)N,-1.149709,bioactive set
IMG2516,Cl.Fc1ccc(cc1)C(=O)C1CCN(CC1)CCN1c2ccccc2C(C)(C)C1=O,-0.58967,bioactive set
IMG2061,Br.CCCN(CCC)C1CCc2cccc(O)c2C1,-0.103711,bioactive set
IMG1623,Oc1cccc2c(O)nccc12,1.593443,bioactive set
IMG2464,CCCc1c(nn(c2ccc(O)cc2)c1c1ccc(O)cc1)c1ccc(O)cc1,-1.374909,bioactive set
IMG2071,CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O,0.42077,bioactive set
IMG1951,[Br-].[Br-].C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C)(C)C1,1.335647,bioactive set
IMG1699,COc1ccc2c(CCC3C2CC[C@]2(C)[C@@H](NCCCCCCN4C(=O)CCC4=O)CCC32)c1,0.448179,bioactive set
IMG2478,Oc1ccc(O)cc1,-0.92673,bioactive set
IMG2587,OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)C,-0.022224,bioactive set
IMG1929,[Li]Cl,0.452624,bioactive set
IMG2564,OC(=O)CCC(=O)O.c1ccc(cc1)C1(CC1C1=NCCN1)c1ccccc1,0.564483,bioactive set
IMG2596,Cl.Fc1ccc(cc1)C(=O)CCCN1CCC(O)(CC1)c1cccc(c1)C(F)(F)F,-0.685232,bioactive set
IMG1595,CC(=O)O.NC(=N)N/N=C/c1c(Cl)cccc1Cl,-0.520036,bioactive set
IMG1900,[K+].[SH-]C(=S)OC1CC2CC1C1CCCC21,1.280088,bioactive set
IMG2128,COc1cc(ccc1O)C(O)C(=O)O,-0.142232,bioactive set
IMG2482,Oc1ccc(cc1)\C=C/C(=O)c1ccc(O)cc1O,-0.408176,bioactive set
IMG2272,Cl.OCc1c[nH]cn1,0.586707,bioactive set
IMG2724,Cl.Cl.CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,-1.419357,bioactive set
IMG2592,[Br-].O=C(Oc1cccc(c1)[N+](C)(C)C)N(C)C,1.505289,bioactive set
IMG2453,Cl.c1ccc(cc1)C1CN2CCSC2=N1,2.307566,bioactive set
IMG1691,O=NSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,-0.868949,bioactive set
IMG2519,Cl.Cc1cccc(C#Cc2ccccc2)n1,0.208162,bioactive set
IMG2400,Oc1cc(\C=C/c2ccc(O)c(O)c2)oc(=O)c1,-0.211126,bioactive set
IMG1875,OCC1OC(O[C@@]23CC[C@@H]4[C@](CC[C@H]5[C@@]4(C)CCC[C@@]5(C)C(=O)OC4OC(CO)C(O)C(O)C4O)(CC3=C)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,0.469662,bioactive set
IMG1896,OC(=O)C(N)Cc1cc(O)c(O)cc1O,-0.64597,bioactive set
IMG1796,Nc1[nH]c(=O)c2ncc(=O)[nH]c2n1,0.002963,bioactive set
IMG2350,COc1cc(ccc1O)CC(=O)O,0.142232,bioactive set
IMG1765,Cl.CC(C)NCC(O)c1ccc(O)c(O)c1,0.06593,bioactive set
IMG2697,Cl.Nc1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc12,2.419425,bioactive set
IMG1662,N#CC(=Cc1ccc([N+](=O)[O-])c(O)c1)C#N,-0.521517,bioactive set
IMG2099,[I-].O=C(OC1CC2CCC(C1)[N+]2(C)C)c1c[nH]c2ccccc12,-0.021483,bioactive set
IMG2320,Cc1nnc2cc(cnn12)c1ccc(cc1)C(F)(F)F,-0.03704,bioactive set
IMG2081,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(=O)C)c1O,-1.108965,bioactive set
IMG2660,O=C(Cc1ccc(Cl)c(Cl)c1)N(C)[C@@H]1CCCC[C@@H]1N1CCCC1.OC(=O)C(O)C(O)C(=O)O,1.044516,bioactive set
IMG1978,Cl.c1ccc(cc1)[C@H]1CN2CCSC2=N1,2.212745,bioactive set
IMG1568,Cl.O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)N1C)c1ccccc1,2.641663,bioactive set
IMG2380,Clc1cnc(Oc2ccc(cc2)Oc2ncc(Cl)cc2Cl)c(Cl)c1,0.479292,bioactive set
IMG1944,Cl.Cl.Cl.Ic1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2ncccc12,-1.340833,bioactive set
IMG2514,Cl.Oc1ccc(N(C)C)c2C[C@H]3C[C@H]4[C@H](C(C)C)C(=C(C(=O)N)C(=O)[C@@]4(O)C(=C3C(=O)c12)O)O,1.174895,bioactive set
IMG2804,Cl.Cc1c[nH]nc1,-0.611894,bioactive set
IMG1909,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(=C1C2(C)C)C,1.150449,bioactive set
IMG2476,Cl.Cc1ccc(cc1)\C(=C\CN1CCCC1)/c1ccccn1,1.598628,bioactive set
IMG1768,Cl.CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,-0.011853,bioactive set
IMG2086,OC(=O)\C=C/C(=O)O.CC12NC(Cc3ccccc13)c1ccccc21,-0.82376,bioactive set
IMG1737,Cl.COc1ccccc1N1CCN(CCN(c2ccccn2)C(=O)c2ccc(I)cc2)CC1,2.288305,bioactive set
IMG2568,NOS(=O)c1cc2c(NC(C)N(C2=O)c2ccccc2C)cc1Cl,-1.497881,bioactive set
IMG2382,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12,0.476329,bioactive set
IMG2324,N#CC(=Cc1ccc(O)c(O)c1)C#N,0.165937,bioactive set
IMG2452,Br.CCCN1CC[C@H]2[C@@H]1CCc1ccc(O)cc21,1.020811,bioactive set
IMG2825,N#CC(=C/C(=C(/C#N)\c1cc(O)c(O)c(O)c1)\N)C#N,1.99347,bioactive set
IMG2427,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,-1.395651,bioactive set
IMG2432,Cl.COc1nc(C)nc(Cl)c1NC1=NCCN1,-1.286014,bioactive set
IMG2483,Cn1cncc1,-0.384471,bioactive set
IMG1959,Cl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(c1)C(F)(F)F,-0.877097,bioactive set
IMG2632,[Na+].[O-]C(=O)\C=C/C(O)c1ccc(Cl)cc1,-0.436326,bioactive set
IMG2285,COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(=O)[C@@H](O)[C@@H](O)C(=O)O,0.830427,bioactive set
IMG1689,Cl.Cl.Oc1ccc2C[C@H]3N(CC[C@]45c2c1O[C@H]4c1[nH]c2c(C[C@@]4(O)[C@H]6Cc7ccc(O)c8O[C@@H]2[C@]4(CCN6CC2CC2)c78)c1C[C@@]35O)CC1CC1,-1.096372,bioactive set
IMG2273,[Na+].[O-]C(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl,-0.483737,bioactive set
IMG1946,Clc1cc(Cl)c2c(c1)[nH]c(C(=O)O)c2/C=C(\C(=O)O)/c1ccccc1,-0.239276,bioactive set
IMG2140,O=C(NC[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc([C@H]2C1)c34)OCc1ccccc1,-0.040003,bioactive set
IMG1684,CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(=O)(=O)O,-2.739447,bioactive set
IMG2639,CCOC(=O)[N-]c1on[n+](c1)N1CCOCC1,-1.500844,bioactive set
IMG2600,CN1CCC[C@H]1c1cccnc1.OC(=O)[C@H](O)[C@@H](O)C(=O)O.OC(=O)[C@H](O)[C@@H](O)C(=O)O,1.180822,bioactive set
IMG2617,Cl.COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl,-0.32743,bioactive set
IMG2844,[Na+].[Na+].[Na+].O=Cc1c(COP(=O)([O-])[O-])c(/N=N\c2ccc(cc2)C(=O)[O-])nc(C)c1O,4.962563,bioactive set
IMG1847,CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC,0.014816,bioactive set
IMG1793,Cl.Oc1ccc2CC3N(CCC45c2c1O[C@H]4c1[nH]c2ccccc2c1C[C@@]35O)CC1CC1,0.039262,bioactive set
IMG1600,Cl.COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-],3.028356,bioactive set
IMG2247,Cl.COc1ccc(OC)c(c1)C(O)C(C)N,2.65796,bioactive set
IMG1903,O=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O)c(O)c12,0.083709,bioactive set
IMG2555,Cl.OC(=O)C(C)(C)CCP(=O)(O)O,-1.683819,bioactive set
IMG2006,Cl.Oc1ccc2CC3N(CCC45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC1CC1,-0.007408,bioactive set
IMG2269,Cl.CN(C)CCOc1cc(C)c(OC(=O)C)cc1C(C)C,-0.532629,bioactive set
IMG1752,OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,-0.098525,bioactive set
IMG1824,[Na]OC1=C(C(=O)Nc2ncc(C)s2)N(C)S(=O)(=O)c2ccccc12,-0.278538,bioactive set
IMG2761,Cl.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,-1.271198,bioactive set
IMG1671,[I-].CC[N+](CC)(CC)COc1ccc(cc1)\C=C/c1ccccc1,3.001688,bioactive set
IMG2362,Cl.OC(=O)Cc1c[nH]cn1,-0.64597,bioactive set
IMG2294,Nc1nnc(c(N)n1)c1cccc(Cl)c1Cl,-0.844502,bioactive set
IMG2803,Oc1cc(O)c2c(c1)oc(c1cc(O)c(O)c(O)c1)c(O)c2=O,0.005186,bioactive set
IMG1577,COC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-])C,-0.391138,bioactive set
IMG1931,ClCCN(N=O)C(=O)NCc1cnc(C)nc1N,-0.177049,bioactive set
IMG2451,Cc1nccc2c1[nH]c1ccccc21,-0.302243,bioactive set
IMG2293,COc1c(OC)ccc2[C@@H](OC(=O)c12)[C@H]1N(C)CCc2cc3OCOc3cc12,-0.358543,bioactive set
IMG1819,OCC1O[C@@H](S[Au])[C@H](O)[C@@H](O)[C@H]1O,0.200755,bioactive set
IMG2009,CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)\C=C\C(=O)O,-0.063708,bioactive set
IMG2349,Cl.CC(N)COc1c(C)cccc1C,-1.123781,bioactive set
IMG2298,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)c1ccc(O)c(O)c1,0.014075,bioactive set
IMG2655,N#CC(=Cc1cc(O)c(O)c(O)c1)C#N,-0.296317,bioactive set
IMG2004,Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2,0.291131,bioactive set
IMG1657,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,1.694931,bioactive set
IMG2073,Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC	M-105,0.607449,bioactive set
IMG1791,CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)nc1c1ccccc1,-0.989698,bioactive set
IMG2791,OCC(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1,-0.649674,bioactive set
IMG1721,CN1CCN(CC1)C1=Nc2cccnc2Nc2ccc(C)cc12,-0.693381,bioactive set
IMG2446,NNC(=O)c1ccc(O)cc1,-0.663008,bioactive set
IMG2089,O=C1Nc2ccccc2c2[nH]c3ccc(Br)cc3c2C1,5.845587,bioactive set
IMG2815,O=C1CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C,0.419288,bioactive set
IMG1641,NC(=N)NCc1cccc(I)c1.NC(=N)NCc1cccc(I)c1.OS(=O)(=O)O,-1.767529,bioactive set
IMG2194,Cl.N[C@@H](Cc1c[nH]cn1)C(=O)O,-0.585225,bioactive set
IMG2431,Br.Br.NC(=N)SCCc1c[nH]cn1	I-135,-0.784498,bioactive set
IMG2136,Br.CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1,-0.872653,bioactive set
IMG1942,Fc1ccc2c([nH]cc2C2=CCN(CC2)CCN2c3cccc4CCCN(c34)S2(=O)=O)c1,0.445957,bioactive set
IMG2694,CC/C(=C(/c1ccc(OCCN(C)C)cc1)\c1ccccc1)/c1ccccc1.OC(=O)CC(O)(CC(=O)O)C(=O)O,0.605227,bioactive set
IMG2193,Cl.OC(=O)C1=CCNCC1,0.011853,bioactive set
IMG2172,CNCCC(Oc1ccccc1C)c1ccccc1,0.294835,bioactive set
IMG1837,Nc1ccc(cc1)C1=NNC(C)Cc2cc3OCOc3cc12,2.09644,bioactive set
IMG2701,Cl.Ic1cccc2c1cccc2S(=O)(=O)N1CCNCCC1,-0.824501,bioactive set
IMG1968,OCC(O)c1ccc(O)c(OC)c1.OCC(O)c1ccc(O)c(OC)c1.N1CCNCC1,1.877166,bioactive set
IMG2842,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc12,-0.508183,bioactive set
IMG2312,OC(=O)[C@@H](O)[C@H](N)C(=O)O,0.036299,bioactive set
IMG1962,CC(C)NNC(=O)c1ccncc1.OP(=O)(O)O,1.096372,bioactive set
IMG1771,CN1CCN(CC1)c1ccc2ccccc2n1.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O,0.012063,bioactive set
IMG2102,Oc1cc(O)c2c(c1)oc(c1ccc(O)c(O)c1)c(O)c2=O,1.071947,bioactive set
IMG1632,Cl.CNC[C@H](O)c1cccc(O)c1,0.465418,bioactive set
IMG1722,[Na+].NC(=O)C(=O)[O-],-0.427264,bioactive set
IMG2317,Cl.CCC(=O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1,0.025529,bioactive set
IMG1923,[Na+].[Na+].[O-]c1nc2cc([N+](=O)[O-])c3c(cccc3S(=O)(=O)N)c2nc1[O-],-0.007995,bioactive set
IMG1718,OC(=O)CP(=O)(O)O,1.350244,bioactive set
IMG2529,Cl.Oc1ccc(cc1)C(O)C(C)NC(C)CCc1ccccc1,-0.7778,bioactive set
IMG1906,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)NCCCc1ccccc1,-0.596711,bioactive set
IMG2831,[Cl-].CC[N+](CC)(CC)CC,2.160166,bioactive set
IMG2138,OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,-0.848637,bioactive set
IMG2314,OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O.O=C1CCCN1CC#CCN1CCCC1.O=C1CCCN1CC#CCN1CCCC1,-0.090615,bioactive set
IMG2227,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,0.943459,bioactive set
IMG2668,N#C/N=C(\Nc1ccncc1)/NC(C)C(C)(C)C,-1.262715,bioactive set
IMG2126,Cl.COc1ccc(cc1OC)Cc1nccc2cc(OC)c(OC)cc12,-0.995921,bioactive set
IMG2171,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)Nc1ccccc1,2.079791,bioactive set
IMG2084,OC(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O,0.14504,bioactive set
IMG2319,[Br-].C[n+]1cccc(c1)OC(=O)N(C)C,-1.62826,bioactive set
IMG1885,OC(CNC(C)C)COc1cccc2[nH]ccc12,-1.538066,bioactive set
IMG11608,[Br-].[Br-].C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,0.593905,bioactive set
IMG2167,CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N,-1.250932,bioactive set
IMG11607,O=C1C[C@H]2C[C@@H](O)[C@@H](C1)N2C,-1.075314,bioactive set
IMG11643,CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=N)N.CS(=O)(=O)O,-0.014869,bioactive set
IMG1630,OCc1cc(ccc1O)C(O)CNC(C)(C)C,2.305767,bioactive set
IMG11642,Cl.OCC\C(=C(\C)/N(C=O)Cc1cnc(C)nc1N)\SSCC1CCCO1,-0.391355,bioactive set
IMG2670,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,0.47706,bioactive set
IMG1812,CCC1(C(=O)NCNC1=O)c1ccccc1,0.686203,bioactive set
IMG2816,OC[C@@]12[C@H](O)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](CC[C@]21O)C1=CC(=O)OC1,-3.102223,bioactive set
IMG1870,Cl.C#CCN(C)Cc1ccccc1,1.803318,bioactive set
IMG2469,O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C.OC(=O)\C=C\C(=O)O,-1.807526,bioactive set
IMG2523,Cl.Cl.COc1ccccc1N1CCN(CC1)CC(O)COc1cccc2ccccc12,-2.016389,bioactive set
IMG2623,[Na+].OC1C(O)[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@H]([C@H](OP(=O)([O-])O)[C@@H]2O)n2cnc3c(N)ncnc23)O[C@H]1[n+]1cccc(c1)C(=S)N,-1.548025,bioactive set
IMG2615,OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,0.394441,bioactive set
IMG2832,Cl.O[C@@H](CNC(C)C)COc1cccc2ccccc12,0.135782,bioactive set
IMG11664,Cl.CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,-0.115162,bioactive set
IMG2351,Fc1ccc2\C(=C\c3ccc(cc3)S(=O)(=O)C)/C(=C(CC(=O)O)c2c1)C,-0.032964,bioactive set
IMG11665,CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C(=O)C,-0.841343,bioactive set
IMG1649,[Cl-].CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,2.081053,bioactive set
IMG11666,[Br-].[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@H]4OC(=O)C)[N+]3(C)CCCCC3)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,1.143064,bioactive set
IMG2489,Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(Cl)c1,2.376463,bioactive set
IMG11667,Cl.CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12,-0.044887,bioactive set
IMG1829,OC(=O)CCC(=O)N1CCCC1C(=O)O,0.147144,bioactive set
IMG11668,[Cl-].[Cl-].OC/C=C1\C[N+]2(CC=C)CC[C@]34[C@@H]2C[C@@H]\1C1=CN2c5ccccc5[C@@]56CC[N+]7(CC=C)C/C(=C\CO)/[C@H](C[C@@H]67)C(=CN(C41)c1ccccc31)C25,0.426422,bioactive set
IMG2648,CC#CCOC(=O)c1c(C)nc2sc3CC(O)CCc3c2c1N,3.834856,bioactive set
IMG11632,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(=C(CS[C@H]12)C[n+]1ccc(cc1)C(=O)N)C(=O)[O-],1.255982,bioactive set
IMG2492,OC(=O)c1ccccc1Nc1cccc(OCc2ccc3ccccc3n2)c1,-0.36288,bioactive set
IMG1816,[Na+].[Na+].[Fe+2].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.N#[OH2+],-0.927048,bioactive set
IMG11629,OC[C@H]1O[C@@H](n2cnc(n2)C(=O)N)[C@H](O)[C@@H]1O,0.419128,bioactive set
IMG2625,Br.OC[C@@H](C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1,-0.967586,bioactive set
IMG11630,Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N,-1.331027,bioactive set
IMG1801,Cl.Cl.Cl.Cl.NCCCNCCCCNCCCN	S-126,2.200564,bioactive set
IMG11631,COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F.OC(=O)\C=C\C(=O)O,-0.50806,bioactive set
IMG2394,OC(=O)[C@@H](N)Cn1oc(=O)[nH]c1=O,-1.081486,bioactive set
IMG2551,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C.[O-][N+](=O)O,-1.831652,bioactive set
IMG1938,OC(=O)c1ncccc1C(=O)O,0.904184,bioactive set
IMG2159,CCCn1c(=O)[nH]c(=O)c2[nH]cnc12,0.01038,bioactive set
IMG2333,Cl.CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12,-0.012063,bioactive set
IMG2768,Cl.CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,-0.97502,bioactive set
IMG2588,N=C(Nc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.CS(=O)(=O)O,1.649301,bioactive set
IMG2221,[Cl-][Pt+2]([Cl-])([NH3+])[NH3+],-1.215444,bioactive set
IMG1622,N#CN\C(=N\c1ccc(cc1)C1=NNC(=O)CC1C)\NC,0.31617,bioactive set
IMG2342,Cn1c2nc([nH]c2c(=O)n(C)c1=O)c1ccccc1,-1.14068,bioactive set
IMG2163,Cl.CCCN1CCC[C@H](C1)c1cccc(O)c1,-1.943167,bioactive set
IMG2733,CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C.O=C1O[C@@H]2[C@H]([C@H]1[C@]1(O)C[C@H]3O[C@@]43C(=O)O[C@H]2[C@]14C)C(C)(C)O,-0.717904,bioactive set
IMG1762,Cl.CCN(CC)CCNC(=O)c1ccc(N)cc1,-0.193012,bioactive set
IMG1848,Oc1cc(\C=C/c2ccc(O)c(O)c2)cc(O)c1,-0.96464,bioactive set
IMG1694,O=c1[nH]c2ccccc2c2ccccc12,1.251353,bioactive set
IMG2598,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(ncnc12)N[C@H](C)Cc1ccccc1,-0.927048,bioactive set
IMG2229,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)Nc1ccccc1,-2.201967,bioactive set
IMG2088,Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1,0.355726,bioactive set
IMG2762,C/C(=C\C=C/C(=C\C(=O)O)\C)/C=C\C1=C(C)CCCC1(C)C,-1.40537,bioactive set
IMG2203,O=C1NCN(c2ccccc2)C21CCN(CC2)CC1COc2ccccc2O1,0.004489,bioactive set
IMG1619,Cl.Cl.COc1ccccc1OCC(O)CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C,-0.779203,bioactive set
IMG2262,OC[C@H]1O[C@@H](n2cnc(n2)C(=O)N)[C@H](O)[C@@H]1O,0.094262,bioactive set
IMG11618,Cl.CCN(CC)CCOC(=O)C1(CCCC1)c1ccc(cc1)[N+](=O)[O-],-1.120481,bioactive set
IMG1773,Nc1nc2ccc(cc2s1)OC(F)(F)F,0.430911,bioactive set
IMG2501,[Na+].[Na+].CC1OC1P(=O)([O-])[O-],0.031561,bioactive set
IMG2232,Cl.CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21,-0.073221,bioactive set
IMG2188,Cl.COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,0.734737,bioactive set
IMG2076,OC(=O)[C@@H](Cc1ccccc1)[C@H](N)C(=O)O,0.070416,bioactive set
IMG2404,[Na+].[Na+].CC(C)CC(NP(=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-],-1.144187,bioactive set
IMG2139,Cc1cccc(/C=C\c2ccccc2)n1,-1.445628,bioactive set
IMG2649,O=c1c2ccccc2nc2c3[nH]c4ccccc4c3CCn12,6.129681,bioactive set
IMG2032,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)N[C@H](C)c1ccccc1,0.018516,bioactive set
IMG11645,[Na+].O=C(N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2[C@H](=O)[O-])c1c(C)onc1c1c(F)cccc1Cl,-0.480006,bioactive set
IMG1846,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,-0.364984,bioactive set
IMG2155,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O,0.390653,bioactive set
IMG2438,CN1CCN(CC1)c1c(F)cc2c3c1OCC(C)n3cc(C(=O)O)c2=O,-1.1202,bioactive set
IMG1602,Br.Br.NC(=N)SCCc1ccc(CCSC(=N)N)cc1,-0.660674,bioactive set
IMG2410,Cl.Cl.C=CCN1CC[C@@]23[C@@H]4Oc5c(O)ccc(CC1[C@]3(O)CC/C/4=N\N=C1\CC[C@@]3(O)C4Cc6ccc(O)c7O[C@H]\1[C@]3(CCN4CC=C)c67)c25,-0.032122,bioactive set
IMG1713,CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)\C=C\C(=O)O,1.326117,bioactive set
IMG2316,Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C,0.410432,bioactive set
IMG2360,Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1.CS(=O)(=O)O,0.001403,bioactive set
IMG2748,Cl.OC(CNC(C)(C)C)c1ccccc1Cl,-0.018516,bioactive set
IMG2530,Cl.CNCCC(Oc1ccccc1OC)c1ccccc1,0.34717,bioactive set
IMG1825,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)NCCCNC(=O)/C(=C\c1ccc(O)c(O)c1)\C#N,-0.046289,bioactive set
IMG11623,O[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=C2)CCC2C3CC[C@]3(C)[C@H](CC[C@]23O)c2ccc(=O)oc2)O[C@@H](C)[C@H](O)[C@H]1O,-1.994647,bioactive set
IMG2354,Cl.Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1,0.695601,bioactive set
IMG11620,Cl.Cl.CN(C)CCCSC(=N)N,1.046699,bioactive set
IMG1720,Cl.NC1CCN(CC1)c1cccc(Cl)n1,-0.052742,bioactive set
IMG11619,OC(=O)\C=C/C(=O)O.C1CN=C(O1)NC(C1CC1)C1CC1.C1CN=C(O1)NC(C1CC1)C1CC1,0.049235,bioactive set
IMG2327,COc1ccc(cc1)NC(=O)\C=C/c1ccc(Cl)cc1,1.998715,bioactive set
IMG11622,CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C,-1.173223,bioactive set
IMG2493,CC(=O)SC1CC2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@]43CCC(=O)O4)C12,-1.268466,bioactive set
IMG11621,Cl.CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O,-0.272546,bioactive set
IMG2800,Br.CN1CCc2c(cc(O)c(O)c2Cl)C(C1)c1cccc(C)c1,-0.906428,bioactive set
IMG11656,CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.OC(C(=O)O)C(O)C(O)C(O)C(=O)O,-2.077687,bioactive set
IMG2295,OC[C@@H](C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1ccccc1.[O-][N+](=O)[O-],-0.304387,bioactive set
IMG11655,Cl.CCNC1(CCCCC1=O)c1cccs1,-1.63878,bioactive set
IMG2828,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,0.454336,bioactive set
IMG11658,N#Cc1ccc(cc1)C(c1ccc(C#N)cc1)n1cncn1,-0.275772,bioactive set
IMG2486,[Cl-].C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12,9.827212,bioactive set
IMG11657,CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+](=O)[O-],-1.242376,bioactive set
IMG2814,Br.Oc1ccc(cc1O)C1CNCc2sccc12,-0.439888,bioactive set
IMG11659,OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,-0.666285,bioactive set
IMG1937,[Br-].CCCC[N+]1(C)C2CC(OC(=O)[C@H](CO)c3ccccc3)CC1C1OC21,1.736689,bioactive set
IMG2198,[Br-].OC[C@@H](C(=O)OC1CC2C3OC3C(C1)[N+]2(C)C)c1ccccc1,0.678909,bioactive set
IMG11669,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,2.721809,bioactive set
IMG11670,Cl.COc1cc(ccc1OC)C[C@](C)(N)C(=O)O,-0.061719,bioactive set
IMG1746,[Cl-].[Cl-].O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C	S-117,-0.071538,bioactive set
IMG11634,Cl.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc\23)CC1,0.911478,bioactive set
IMG2184,Oc1ccc2CC3N(CCC45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O)CC1CC1.CS(=O)(=O)O,1.656174,bioactive set
IMG2289,N#C/C(=C\c1c[nH]c2ccccc12)/C(=O)c1ccc(O)c(O)c1,0.54453,bioactive set
IMG1905,OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C,73.970813,bioactive set
IMG1734,NC(=O)CN1CC(O)CC1=O,-1.440578,bioactive set
IMG2348,Oc1ccc(cc1)CCC(=O)c1c(O)cc(O)cc1O,-0.987785,bioactive set
IMG1634,Cl.NCC(O)c1ccc(O)cc1,-1.308584,bioactive set
IMG2449,NC(=O)c1cnccn1,-2.104899,bioactive set
IMG2836,Clc1ccc(c(Cl)c1)C1=C(C(=O)NC1=O)c1cn(C)c2ccccc12,-1.53484,bioactive set
IMG2137,Cl.NC1CC1c1ccccc1,0.935604,bioactive set
IMG11610,Cl.Oc1noc2CNCCc12,0.549159,bioactive set
IMG2817,CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1,-1.628681,bioactive set
IMG1727,Oc1ccc(cc1)\C=C/c1ccc(/C=C\c2ccc(O)cc2)c(Br)c1,0.73095,bioactive set
IMG1957,Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c(=O)[nH]c2ccccc12)c1ccc(F)cc1,-1.669219,bioactive set
IMG2773,Cl.CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1,-0.857053,bioactive set
IMG1807,N=c1sc2ccccc2c2=NCCCn12,-0.942898,bioactive set
IMG2018,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCc3ccccc3)ncnc12,1.558265,bioactive set
IMG2384,[Cl-].CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,-1.735848,bioactive set
IMG1955,Cl.NCCNS(=O)(=O)c1cccc2c(Cl)cccc12,0.801225,bioactive set
IMG2657,NC(=O)CN1CCCC1=O,-1.20815,bioactive set
IMG1729,COc1cccc(c2cc(=O)c3ccccc3o2)c1N,2.277993,bioactive set
IMG2734,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,-0.137325,bioactive set
IMG2472,Cl.CCCN1CCO[C@H]2[C@H]1COc1ccc(O)cc21,-1.103929,bioactive set
IMG2447,CCCCCCCCCCCCCCCC(=O)NCCO,-0.84513,bioactive set
IMG1599,CSC[C@H]1CN(CCC)[C@@H]2Cc3c[nH]c4cccc([C@H]2C1)c34.CS(=O)(=O)O,-1.932787,bioactive set
IMG2396,Cl.CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,-0.454757,bioactive set
IMG2150,c1cnc2c(c1)ccc1cccnc21,-0.504413,bioactive set
IMG2691,Cc1ccc(=O)n(c1)c1ccccc1,0.271564,bioactive set
IMG2767,Cl.CCCN1CCC[C@@H](C1)c1cccc(O)c1,0.187261,bioactive set
IMG2125,C=C/C(=C\[C@@]1(C)SC(=O)C(=C1O)C)\C,0.771348,bioactive set
IMG2677,NC(=N)NC(=N)Nc1ccccc1,-1.144327,bioactive set
IMG2052,Cl.O=C(OCCN1CCOCC1)C1(CCCCC1)c1ccccc1,0.538078,bioactive set
IMG2168,Cl.CCCN(CCc1ccccc1)C1CCc2c(cccc2O)C1,0.453775,bioactive set
IMG2808,COc1cc(cc(OC)c1OC)[C@H]1[C@H]2C(=O)OCC2[C@@H](O)c2cc3OCOc3cc12,10.086993,bioactive set
IMG1949,C/C(=C\c1ccc(cc1)C(=O)O)/c1ccc2c(c1)C(C)(C)CCC2(C)C,-0.159628,bioactive set
IMG1674,Cl.Cl.CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@@H]12,-1.575799,bioactive set
IMG1677,OC(=O)\C=C\C(=O)O.OC(=O)\C=C\C(=O)O.N1CCN(CC1)c1ccc2ccccc2n1,-2.095922,bioactive set
IMG2005,C1CCn2nnnc2CC1,-0.260623,bioactive set
IMG2526,O[C@@H]1CC[C@@]2(C)[C@@H](CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(=O)C)C1,-1.666273,bioactive set
IMG11609,Cl.CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC,-0.189646,bioactive set
IMG2302,[Na+].[Na+].[Na+].Clc1nc(Nc2ccc(cc2)S(=O)(=O)[O-])nc(n1)Nc1ccc(Nc2cc(c(N)c3c2C(=O)c2ccccc2C3=O)S(=O)(=O)[O-])cc1S(=O)(=O)[O-],0.499924,bioactive set
IMG1617,COc1cc2CCN(C)C[C@H](c3ccccc3)c2cc1OC.OC(=O)\C=C\C(=O)O,1.47789,bioactive set
IMG2179,Cl.COC1(COc2ccccc2O1)C1=NCCN1,-0.267636,bioactive set
IMG2531,Nc1ccc(CCN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1,-1.219231,bioactive set
IMG1725,O=C(/C=C\c1ccccc1)c1c(O)c(Cc2c(O)c(C)c(O)c(C(=O)C)c2O)c(O)c2C=CC(C)(C)Oc12,0.007995,bioactive set
IMG2016,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCc2ccccc2C1.OC(=O)C(=O)O,-0.58072,bioactive set
IMG1770,Cl.Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1,1.249109,bioactive set
IMG2121,Cl.C1CN=C(N1)C1CCCc2ccccc12,-0.265672,bioactive set
IMG11625,OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](O)C[C@](C)(OC(=O)/C=C\c4ccccc4)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,-0.902781,bioactive set
IMG2130,Fc1ccc2\C(=C\c3ccc(cc3)S(=O)C)/C(=C(CC(=O)O)c2c1)C,-0.593064,bioactive set
IMG11624,C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12,5.040761,bioactive set
IMG11661,O=C(COc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2[C@H](=O)O.O=C(COc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2[C@H](=O)O.C(CNCc1ccccc1)NCc1ccccc1,-0.148967,bioactive set
IMG2780,O=C1Nc2ccccc2/C\1=C\c1[nH]c(C)cc1C,0.16075,bioactive set
IMG11660,Cl.O=C(Nc1c(C)cccc1C)C(C)N,-0.812727,bioactive set
IMG2022,O=C1N=C2Nc3cccc(Cl)c3CN2[C@@H]1C,-1.199032,bioactive set
IMG1730,O=C1Nc2ccc(cc2/C\1=C\c1cc2CCCCc2[nH]1)S(=O)(=O)N(C)C,-0.570059,bioactive set
IMG2806,O=C(Nc1ccccn1)C1=C(O)c2ccccc2S(=O)(=O)N1C,-0.602041,bioactive set
IMG11636,O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)COC(=O)C)[C@@]4(C)CC(=O)[C@H]23)C1,0.054705,bioactive set
IMG2042,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.OC(=O)C(O)C(O)C(=O)O,-0.548458,bioactive set
IMG2044,Br.Oc1c(O)cc2C(CNCCc2c1Cl)c1ccccc1,-0.687606,bioactive set
IMG1669,Cl.Oc1ccc(cc1)[C@H](O)[C@@H](C)CN1CCC(CC1)Cc1ccccc1,-1.184023,bioactive set
IMG2280,Fc1ccc(cc1)C(=C1CCN(CC1)CCc1c(C)nc2sccn2c1=O)c1ccc(F)cc1,-0.166922,bioactive set
IMG1626,Cl.Cl.Nc1nc2NC[C@@H](Nc2c(=O)[nH]1)C(O)C(C)O,-1.888602,bioactive set
IMG2366,Cc1ccc(O)c(/N=N\c2ccccc2)n1,-1.772739,bioactive set
IMG2845,C/C(=C\C=C/C(=C/C(=O)O)\C)/C=C\C1=C(C)CCCC1(C)C,-2.097465,bioactive set
IMG11650,COc1nc(C)nc(Cl)c1NC1=NCCN1,-0.061438,bioactive set
IMG1581,Cl.COc1ccc(CCCOc2cc(CCn3cncc3)ccc2OC)cc1,-0.387567,bioactive set
IMG11648,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12,0.798841,bioactive set
IMG2497,CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc12,-1.127775,bioactive set
IMG11649,CCNCC.Oc1ccc(O)c(c1)S(=O)(=O)O,-0.820021,bioactive set
IMG1645,OCc1cc(ccc1O)C(O)CNC(C)(C)C.OCc1cc(ccc1O)C(O)CNC(C)(C)C.OS(=O)(=O)O	A-109,-0.484354,bioactive set
IMG11646,CCN(CC)c1cc(C)nc2ncnn12,-1.895756,bioactive set
IMG2570,Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1,-0.377187,bioactive set
IMG11647,OC(=O)CC(O)(CC(=O)O)C(=O)O.CN1[C@@H]2CC[C@H]1CC(C2)OC1c2ccccc2CCc2ccccc12,0.538078,bioactive set
IMG1570,Cl.NNC(=O)N,2.742289,bioactive set
IMG11628,CN1CCC(=C2c3ccsc3CCc3ccccc23)CC1.OC(=O)CC(O)C(=O)O,-0.721972,bioactive set
IMG2807,Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O.OC(=O)C(O)C(O)C(=O)O,-1.675952,bioactive set
IMG1830,CCCCCCCCCCCCCCSCC(=O)O,-0.707945,bioactive set
IMG2708,Oc1cc2OC(c3ccc(O)c(O)c3)C(O)C(=O)c2c(O)c1,-0.068171,bioactive set
IMG2601,Cl.NCCNC(=O)c1ncsc1c1cccc(F)c1,-0.070135,bioactive set
IMG1608,Nc1ncnc2c1ncn2C1CCCO1,-0.734456,bioactive set
IMG2474,COc1cc2c(OC[C@H]3Oc4c(ccc5O[C@H](Cc45)C(=C)C)C(=O)[C@@H]23)cc1OC,-0.081778,bioactive set
IMG2335,COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.OS(=O)(=O)O	Q-105,-0.597552,bioactive set
IMG11663,Cl.CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F,-0.71033,bioactive set
IMG2134,COc1cc(CCNC[C@@H](O)c2ccc(O)cc2)ccc1OC,-0.738945,bioactive set
IMG2103,Cl.CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,-0.054986,bioactive set
IMG2491,Cl.Cl.CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12,-1.226525,bioactive set
IMG2750,Br.C/N=c1\nc(c2ccccc2)n(s\1)c1ccccc1,-0.459666,bioactive set
IMG2418,N#C/C(=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)/C(=S)N,-0.007575,bioactive set
IMG2692,CCCn1cnc2n(C)c(=O)n(CCCCC(=O)C)c(=O)c12,0.517318,bioactive set
IMG1784,Brc1c(Br)c(Br)c2nn[nH]c2c1Br,0.032964,bioactive set
IMG2260,[Br-].O=C(OCC[N+](C)(C(C)C)C(C)C)C1c2ccccc2Oc2ccccc12,-0.049235,bioactive set
IMG2069,COc1ccc2NC(=O)\C(=C\c3cnc[nH]3)/c2c1,-0.21784,bioactive set
IMG1693,COc1cc(OC)c(\C=C2/C(=O)Nc3ccccc\23)c(OC)c1,0.595589,bioactive set
IMG11611,Cc1ccc2c(c1)c1CCCC3NCCn2c13.CS(=O)(=O)O,-0.895206,bioactive set
IMG2830,CCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccc(cc1)N1CCCCC1,0.059896,bioactive set
IMG2347,COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.COc1ccc2nccc([C@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1.OS(=O)(=O)O	Q-106,-0.409309,bioactive set
IMG2238,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,-0.01038,bioactive set
IMG2191,Cl.Clc1ccc(cc1)C(=O)N[C@H]1CN2CCC1CC2,-1.701061,bioactive set
IMG11614,Cl.CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12,0.803469,bioactive set
IMG2726,Cl.CC1CCN(CC1)CC[C@H]1CCCN1S(=O)(=O)c1cccc(O)c1,-0.384481,bioactive set
IMG2074,COc1ccc2s\c(=C\C(=O)C)\n(CC)c2c1,-0.152614,bioactive set
IMG2021,C=CC1=C(C)C2=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=CC1=N2)c(C)c5CCC(=O)O)C(=C4C)CCC(=O)O)c(C)c3C=C,0.737823,bioactive set
IMG2166,COCCOC(=O)C1=C(C)NC(=C(C(=O)OC(C)C)C1c1cccc(c1)[N+](=O)[O-])C,-0.265252,bioactive set
IMG1894,Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1,0.203112,bioactive set
IMG1726,SCC(Cc1ccccc1)C(=O)NCC(=O)O,-0.4873,bioactive set
IMG2258,CCCCCCC/C=C\CCCCCCCCC(=O)O,0.085284,bioactive set
IMG2142,Cl.Cl.NCCCCN,-0.323744,bioactive set
IMG2459,Oc1ccc(cc1n1c(=O)[nH]c2cc(ccc12)C(F)(F)F)C(F)(F)F,0.360916,bioactive set
IMG2727,NNCCc1ccccc1.OS(=O)(=O)O,-0.004489,bioactive set
IMG2794,N#Cc1ccccc1N1CCN(CNC(=O)c2cccc(C)c2)CC1.OC(=O)\C=C\C(=O)O,0.565851,bioactive set
IMG2743,COc1ccc(cc1)CN(CCN(C)C)c1ccccn1.OC(=O)\C=C\C(=O)O,2.113877,bioactive set
IMG1828,Cl.Cl.CCN(CC)CCCC(C)Nc1c2cc(OC)ccc2nc2cc(Cl)ccc12,1.229611,bioactive set
IMG2197,Cl.CN(C)C(C)CN1c2ccccc2Sc2ccccc12,-0.031561,bioactive set
IMG2760,[Na+].[Na+].[Na+].[Na+].O=Cc1c(COP(=O)([O-])[O-])c(\N=N/c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(C)c1O	P-178,-0.136343,bioactive set
IMG2249,Cl.OC(CNC(C)C)COc1cccc2ccccc12,0.081918,bioactive set
IMG2226,OC[C@H]1O[C@H](OC2C(O)C(N)CC(N)C2OC2OC(CO)C(O)C(O)C2N)[C@H](O)[C@@H]1OC1OC(CN)C(O)C(O)C1N.OS(=O)(=O)O,-0.82956,bioactive set
IMG2556,Cl.CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C,0.266093,bioactive set
IMG2488,Cl.CNCCCC1c2ccccc2C=Cc2ccccc12,-0.965201,bioactive set
IMG2809,S=C(Nc1ccccc1)Nc1nccs1,0.158926,bioactive set
IMG2685,Cl.Nc1ccc(cc1)c1ccc2ccccc2n1,3.701458,bioactive set
IMG2535,OCC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C,0.377328,bioactive set
IMG2165,OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Nc3ccccc3)nc12,-1.286982,bioactive set
IMG2675,Fc1ccc(cc1)c1sc(NC(=O)N)c(c1)C(=O)N,-1.715508,bioactive set
IMG2313,COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1,-0.537797,bioactive set
IMG2441,N#CC(=Cc1cc(O)c(O)c(OC)c1)C#N,2.115279,bioactive set
IMG2611,Cl.Cl.O=C(Nc1ccc(nc1)Oc1cccnc1C)N1CCc2cc(C)c(Cl)cc12,-2.402694,bioactive set
IMG2377,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)NCCc1ccccc1,-2.077967,bioactive set
IMG1998,Brc1ccc2OCc3noc(=O)n3c2c1,1.814399,bioactive set
IMG2711,CC(=C)C1CCC(=CC1)C(=O)O,-1.998294,bioactive set
IMG1911,Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1,-0.04124,bioactive set
IMG1804,Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1,-0.019357,bioactive set
IMG11612,Cl.CC(C)NCC(O)c1ccc2ccccc2c1,-0.059896,bioactive set
IMG2802,C=CCN1C[C@@H](C)N(C[C@@H]1C)[C@H](c1ccc(cc1)C(=O)N(CC)CC)c1cccc(OC)c1,-0.406504,bioactive set
IMG11613,Cl.Cl.COc1ccccc1N1CCN(CC1)CC(O)COc1cccc2ccccc12,0.044887,bioactive set
IMG2364,CCCCCCCC/C=C\CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,0.09328,bioactive set
IMG2415,[I-].O=C1CCCN1CC#CC[N+](C)(C)C,1.346877,bioactive set
IMG1661,[NH4+].[SH-]C(=S)N1CCCC1,0.944582,bioactive set
IMG1916,O=c1onc2cnc3ccccc3n12,-1.862512,bioactive set
IMG2608,CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(=C[C@@H]23)C)[C@H]2[C@]1(OC(=O)C)C2(C)C,4.192125,bioactive set
IMG2715,CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12,-1.58688,bioactive set
IMG1789,Cl.CCCCCCCCCC(=O)NC(CN1CCOCC1)[C@H](O)c1ccccc1,0.20227,bioactive set
IMG2079,*.*.S.S.S.S.S.Cc1scc(n1)\C=C(\C)/[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]2(C)O[C@H]2C1,0.372418,bioactive set
IMG1710,N#C/C(=C\c1ccc(O)c(O)c1)/C(=O)N[C@@H](C)c1ccccc1,-1.601048,bioactive set
IMG1587,[I-].CC(COc1ccc(cc1)\C=C/c1ccccc1)[N+](C)(C)C,0.15037,bioactive set
IMG2252,CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,-1.235923,bioactive set
IMG2082,[Na+].[Na+].[Na+].[Na+].O=Cc1c(COP(=O)([O-])[O-])c(\N=N\c2cc3c(cc(cc3S(=O)(=O)[O-])[N+](=O)[O-])c(c2)S(=O)(=O)[O-])nc(C)c1O,1.00602,bioactive set
IMG2744,Cl.CN1CCc2c(cccc2Cl)CC1,0.159908,bioactive set
IMG2548,OC(=O)\C=C\C(=O)O.[O-][N+](=O)c1ccc2nc(ccc2c1)N1CCNCC1,1.978095,bioactive set
IMG2096,N#C/C=C/S(=O)(=O)c1ccc(C)cc1,0.061438,bioactive set
IMG2532,Cl.COc1ccccc1N1CCNCC1,1.213901,bioactive set
IMG2281,CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1,1.86658,bioactive set
IMG2337,C[C@H](O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O,-0.110814,bioactive set
IMG2276,Cl.OC(COc1ccc(cc1)C(=O)N)CN1CCC(=CC1)c1ccc(F)cc1,1.303674,bioactive set
IMG1593,COc1cc2c(ncnc2cc1OC)Nc1cccc(Cl)c1,-1.136191,bioactive set
IMG1910,CN(C)c1ccc(cc1)\C=C1\C(=O)Nc2ccccc/12,1.134227,bioactive set
IMG2843,Cl.Oc1ccc(CCN[C@H](C)[C@@H](O)c2ccc(O)cc2)cc1,-0.770506,bioactive set
IMG11601,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.[O-]C(=O)c1ccccc1,-0.054705,bioactive set
IMG2609,Fc1ccccc1C(=O)c1cc(O)c(O)c(c1)[N+](=O)[O-],0.778501,bioactive set
IMG11627,COc1ccc2c(c1)C(=O)N(CCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)C(=O)C2(C)C,-0.886229,bioactive set
IMG2299,OC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(O)C[C@@]3(CC[C@H]12)CC4=C,0.090615,bioactive set
IMG1629,Cl.OC(=O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,0.302704,bioactive set
IMG2407,[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[NH3+][Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])O[Ru]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+],0.265252,bioactive set
IMG1790,ClCC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,-1.393167,bioactive set
IMG2200,Cl.CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1,0.04124,bioactive set
IMG2811,[Br-].COc1ccc(cc1)c1ccc(N)[n+](CCCC(=O)O)n1,-0.766719,bioactive set
IMG2248,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1,0.173234,bioactive set
IMG11605,OC(=O)[C@H]1[C@H]2[C@@]3(C=C[C@H](O)[C@@]2(C)C(=O)O3)[C@@H]2CC[C@]3(O)C[C@]12CC3=C,-0.538358,bioactive set
IMG2329,Cl.CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(N)c2OCCOc12,-1.782698,bioactive set
IMG11604,Cl.C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)[C@@H]([C@@H](O)[C@H]12)[C@H](N(C)C)C(=C(C(=O)N)C3=O)O,-1.504962,bioactive set
IMG2169,Cl.Cl.Cl.NCCCNCCCCN,-0.271564,bioactive set
IMG11603,C=CCOC(Cn1cncc1)c1ccc(Cl)cc1Cl,0.38883,bioactive set
IMG2336,COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3c(cccc23)N(C)C)CC1.OC(=O)\C=C\C(=O)O,0.007575,bioactive set
IMG11602,COc1cc2ccc(=O)oc2cc1O,0.396825,bioactive set
IMG2775,Cl.Cl.CNc1nc(NC)nc(c1)NS(=O)(=O)c1ccc(N)cc1,1.484483,bioactive set
IMG11606,Cl.CC(C)NCC(O)c1ccc(cc1)NS(=O)(=O)C,-0.785234,bioactive set
IMG2560,O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc(c1)[N+](=O)[O-],4.921391,bioactive set
IMG1614,OCc1cc(ccc1O)C(O)CNCCCCCCOCCCCc1ccccc1.OC(=O)c1ccc2ccccc2c1O,1.914692,bioactive set
IMG11651,Cl.CCNCC(O)c1cccc(O)c1,0.653941,bioactive set
IMG11652,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,0.743153,bioactive set
IMG11641,O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]5S[C@H]5C[C@]4(C)[C@H]3CC[C@]12C,0.329636,bioactive set
IMG2495,CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N,2.158062,bioactive set
IMG11640,CN[C@@H]1[C@@H](O[C@H]2C[C@@H](N)[C@H](OC2[C@@H]1O)O[C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O,0.289238,bioactive set
IMG1798,OC[C@@H](N)C(=O)O,-0.09328,bioactive set
IMG11639,Cl.CCC1(CCCCN(C)C1)c1cccc(O)c1,-0.96464,bioactive set
IMG2120,Br.CN1CCc2cc(O)c(O)cc2C(C1)c1ccccc1,1.992402,bioactive set
IMG11638,CCCC1C(=O)n2c3cc(C)ccc3nc(N(C)C)n2C1=O,0.498241,bioactive set
IMG2254,COc1ccc(cc1)n1nc(cc1c1ccc(Cl)cc1)C(F)(F)F,-0.026651,bioactive set
IMG11637,O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2C(=O)C)C1,0.075325,bioactive set
IMG2039,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0.875709,bioactive set
IMG1811,O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@@H]2C(=O)C)C1,0.991011,bioactive set
IMG2589,OC(=O)C(N)Cc1cccc(c1)c1ccccc1CP(=O)(O)O,-0.406504,bioactive set
IMG2475,CCCCCCCCCCCCCCCCCCNC(=O)OCC(OC)COP(=O)([O-])OCC[n+]1ccsc1,-0.667688,bioactive set
IMG11615,COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1,-0.635706,bioactive set
IMG11616,Cl.CC12CC3CC(C)(C1)CC(N)(C3)C2,0.458965,bioactive set
IMG1652,OCCOS(=O)=O.OCCOS(=O)=O.NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1,0.283206,bioactive set
IMG1728,N#Cc1[n+]([O-])onc1c1ccccc1,2.397223,bioactive set
IMG2690,Cl.CCCNC(C)C(=O)Nc1ccccc1C,0.193012,bioactive set
IMG11654,COC(=O)C1=C(C)NC(=C(C(=O)OC(C)C)C1c1cccc2nonc12)C,-1.084852,bioactive set
IMG2405,C1CN=C(O1)NC(C1CC1)C1CC1,-0.682556,bioactive set
IMG1785,Cn1cnc2c1c(=O)[nH]c(=O)n2C,0.850039,bioactive set
IMG2442,Cl.N1CCN(CC1)c1cccc2ccccc12,0.104081,bioactive set
IMG2820,Cl.CCCN(CCC)CCc1cccc2NC(=O)Cc12,3.657554,bioactive set
IMG1893,[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2cc(cc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2cc(cc(c12)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-],-1.108979,bioactive set
IMG1665,CC(=O)O[C@H]1Cc2ccccc2N(C(=O)N)c2ccccc12,0.549159,bioactive set
IMG2148,[Na+].CCCCCN(C)CCC(O)(P(=O)([O-])O)P(=O)(O)O,0.417165,bioactive set
IMG1591,[Br-].[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([C@H]4OC(=O)C)[N+]3(C)CCCCC3)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1,-0.354043,bioactive set
IMG2196,Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1,-1.300167,bioactive set
IMG2470,[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0.289378,bioactive set
IMG2521,NCC(CP(=O)(O)O)c1ccc(Cl)cc1,0.95917,bioactive set
IMG2053,CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12.OC(=O)\C=C\C(=O)O,-1.183462,bioactive set
IMG2428,OC(=O)[C@H]1NCCC[C@H]1C(=O)O,-0.83475,bioactive set
IMG2583,OC(=O)[C@@H](N)COP(=O)(O)O,-0.649452,bioactive set
IMG1994,OC(=O)\C=C\C(=O)O.c1cnc(nc1)N1CCN(CC1)Cc1ccc2OCOc2c1,-1.130019,bioactive set
IMG2553,[Na+].CCCC(CCC)C(=O)[O-],-0.906568,bioactive set
IMG1604,[Na+].CC(=O)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)[O-],-0.293165,bioactive set
IMG1741,OC(=O)CCCC[C@H]1SSCC1,0.648611,bioactive set
IMG2170,CCOC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1cccc(c1)[N+](=O)[O-])C,-0.422074,bioactive set
IMG2307,N#CC(Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc12,0.046289,bioactive set
IMG1607,C=CCN1CC[C@@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]3(O)CC/C/4=N\NC(=O)c1ccccc1)c25,-0.08318,bioactive set
IMG1633,Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12,-0.735859,bioactive set
IMG2646,OCCNc1nc(NCc2ccccc2)c2ncn(C)c2n1,-0.93336,bioactive set
IMG1961,Cl.Cl.CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2cccnc12,0.812166,bioactive set
IMG1573,Cl.CN(C)CCOC(c1ccccc1)c1ccccc1C,0.408748,bioactive set
IMG2544,Br.Br.NC(=N)SCCc1cccc(CCSC(=N)N)c1,0.437363,bioactive set
IMG17323,COc1ccc(cc1)NCc1ccccc1,0.950195,diverse set
IMG17322,Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1,-0.37869,diverse set
IMG17235,CCOc1ccc(cc1)\C=C/C(=O)c1ccc(OC)cc1,-0.154167,diverse set
IMG17228,COP(=O)(OC)C(Nc1ccc(Br)cc1)c1c[nH]c2ccccc12,-1.330076,diverse set
IMG17315,COc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1,2.176171,diverse set
IMG17227,[O-][N+](=O)c1cccc(/C=N\N=C\c2ccccc2)c1,0.687187,diverse set
IMG17314,CCOc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1,0.45252,diverse set
IMG17226,CCOc1ccc(cc1)\C=C/C(=O)c1ccc(Cl)cc1,3.78483,diverse set
IMG17313,Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1,2.51366,diverse set
IMG17225,COc1cc(/C=N\Cc2ccccc2)ccc1O,0.627156,diverse set
IMG17367,CSc1oc2ccc3ccccc3c2n1,-0.745455,diverse set
IMG17229,O=C(CCC(=O)Nc1ccc(I)cc1)OCC(=C(Cl)Cl)Cl,-1.771555,diverse set
IMG17316,[O-][N+](=O)c1cccc(\N=C/c2cccc(c2)[N+](=O)[O-])c1,-1.227628,diverse set
IMG17364,O=C(N/N=C(\C)/c1ccco1)c1ccc(cc1)[N+](=O)[O-],2.149147,diverse set
IMG17276,FC(F)(F)COc1nc(nc(n1)N1CCNCC1)N1CCCCC1,-1.147408,diverse set
IMG17363,O=C(Nc1cccc2ccccc12)c1ccccc1C(=O)Nc1cccc2ccccc12,-0.802181,diverse set
IMG17275,CCC(NC(=O)C)Cc1ccccc1,-0.407144,diverse set
IMG17362,COC(=O)c1ccc(cc1)\N=C/c1cccc(OC)c1O,1.081351,diverse set
IMG17274,Cl.Nc1ccc(Cl)c(c1)NC(=O)CC(=O)C(C)(C)C,-0.60852,diverse set
IMG17466,O=C(N1CCOCC1)c1ccccc1,-0.970129,diverse set
IMG17378,Oc1ccc(cc1)/C(=N\NC(=O)c1ccncc1)\C,-0.322189,diverse set
IMG17465,Cc1cccc(c1)C(=O)NNC(=O)c1ccccc1,-0.007542,diverse set
IMG17510,CC(=O)Nc1ccc(cc1)NC(=O)c1ccc(I)cc1,-0.938306,diverse set
IMG17422,O=C(N/N=C/c1ccccc1O)Cc1ccccc1,2.27069,diverse set
IMG17509,COc1cc(ccc1OC)/C(=N\NC(=O)C1CC1c1ccccc1)\C,0.698242,diverse set
IMG17260,O=P(CCN1CCOCC1)(c1ccccc1)c1ccccc1,-1.338611,diverse set
IMG17347,Brc1ccccc1\N=C/c1c(O)ccc2ccccc12,0.179023,diverse set
IMG17261,CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1c[nH]c2ccccc12,-2.412327,diverse set
IMG17348,CCOC(=O)c1ccc(\N=C/c2ccc(O)cc2)cc1,-0.927967,diverse set
IMG17258,CCC1(c2ccccc2)C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,-1.129057,diverse set
IMG17259,O=C(NNc1ccc2ccccc2c1)Cc1ccccc1,-1.475987,diverse set
IMG17346,OC(=O)c1cnn(c2ccccc2)c1N,1.566201,diverse set
IMG17262,COc1ccccc1NC(=O)CCCc1ccccc1,-1.505882,diverse set
IMG17349,Cc1ccc(/N=C\c2ccc(cc2)OC(=O)c2ccccc2)cc1,-1.366332,diverse set
IMG17537,COc1ccccc1/C=N\NC(=O)COc1c(C)cc(C)cc1C,-1.018485,diverse set
IMG17450,O=C(N/N=C1/C(=O)Nc2ccccc\12)c1ccccc1O,1.330384,diverse set
IMG17538,CC(=O)Nc1ccc(cc1)\N=C/c1cc(C)ccc1O,-1.697481,diverse set
IMG17451,CCOP(=O)(OCC)C(=O)c1ccccc1Cl,-0.085749,diverse set
IMG17539,CC(NC(=O)c1ccccc1)C(=O)O,-0.750371,diverse set
IMG17452,C/C(=N\NC(=O)C)/c1cc(O)ccc1O,1.195874,diverse set
IMG17540,O=C(NCc1c(ccc2ccccc12)OC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1,-0.225307,diverse set
IMG17453,[Cl-].Oc1ccc[n+]c1c1ccc(cc1)C(C)(C)C,0.973175,diverse set
IMG17541,CCC/C(=N\NC(=O)c1ccco1)/c1ccccc1,-0.041491,diverse set
IMG17454,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])c1ccccc1Br,1.422087,diverse set
IMG17497,Oc1ccc(O)c(/C=N\NC(=O)c2ccco2)c1,0.131578,diverse set
IMG17410,COc1cc(\C=N\NC(=O)c2ccn[nH]2)ccc1OC,-0.022353,diverse set
IMG17406,CC(C)Cc1ccc(cc1)C(C)C(=O)N/N=C/c1ccc(cc1)N(C)C,-0.383641,diverse set
IMG17494,O=C(N/N=C/c1ccccc1O)Cc1cccc2ccccc12,-0.985242,diverse set
IMG17407,CCOC(c1ccc(Cl)cc1)P(=O)(OCC)OCC,0.62649,diverse set
IMG17495,COc1ccc(cc1)C1SCC(=O)N1CC12CC3CC(CC(C3)C2)C1,1.983754,diverse set
IMG17408,Oc1ccc(cc1)C(=O)N/N=C/c1cc(Br)cc(Br)c1O,-0.518152,diverse set
IMG17496,CC(=O)\C(=N\Nc1ccccc1)/C(=O)C(F)(F)F,1.295687,diverse set
IMG17366,Cc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(C)(C)C,-0.052454,diverse set
IMG17279,Cc1ccc(/C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])o1,0.711239,diverse set
IMG17311,Cl.COc1ccc2[nH]cc(CCN(Cc3ccccc3)Cc3ccccc3)c2c1,0.122902,diverse set
IMG17224,O=C(/C=C\c1cccc(c1)[N+](=O)[O-])c1ccccc1,0.07784,diverse set
IMG17312,[O-][N+](=O)c1ccc(cc1)n1ccc2ccccc12,-0.300515,diverse set
IMG17234,C=CCS(=O)(=O)Nc1ccccc1,-0.708261,diverse set
IMG17321,NC(=O)CCCc1c[nH]c2ccccc12,-0.419538,diverse set
IMG17233,CCc1ccc(cc1)NC(c1ccccc1)P1(=O)OCCCO1,-0.483211,diverse set
IMG17320,COc1ccc(/C=N\NC(=O)Nc2ccccc2)c(OC)c1,4.249174,diverse set
IMG17232,CC(=O)Oc1c2ccccc2c(OC(=O)C)c2ccccc12,0.143865,diverse set
IMG17319,Clc1cc(cc(Cl)c1O)c1cc(Cl)c(O)c(Cl)c1,-0.184871,diverse set
IMG17231,[Br-].COc1ccc(cc1)C(=O)C[n+]1cccc2cc(OC)ccc12,-0.868173,diverse set
IMG17318,Cc1ccc(cc1)/C(=N\NC(=O)c1ccccc1O)\C,-0.458018,diverse set
IMG17230,Fc1ccc(cc1)/C(=N\N=C(\C)/c1ccc(F)cc1)\C,0.008791,diverse set
IMG17317,O=C(N/N=C/c1ccco1)c1ccc(cc1)[N+](=O)[O-],-0.048608,diverse set
IMG17277,Clc1cc(\N=C/c2c[nH]c3ccccc23)cc(Cl)c1,0.247403,diverse set
IMG17390,Cc1ccc(cc1)S(=O)(=O)Nc1cccc2ccc(nc12)n1nc(C)cc1C,-1.4084,diverse set
IMG17478,COc1ccccc1N1C(=O)CC(=O)NC1=O,-0.061065,diverse set
IMG17391,c1ccc(cc1)N1CCC(=N1)c1ccccc1,5.119085,diverse set
IMG17479,O=C(N\N=C\C=C/c1ccccc1)c1ccccc1Br,-0.909074,diverse set
IMG17392,Oc1ccc2ccccc2c1/C=N\NC(=O)c1ccco1,-0.270029,diverse set
IMG17480,Oc1ccc(O)c(c1)/C(=N\NC(=O)c1cccc(Br)c1)\C,-0.398555,diverse set
IMG17393,Cc1ccc(cc1C)n1nnc2ccccc2c1=O,0.138972,diverse set
IMG17481,O=C(N/N=C/c1ccccc1O)COc1ccc(Br)cc1,-0.028165,diverse set
IMG17394,CCOC(=O)N/N=C1/C(=O)Nc2ccccc\12,1.180209,diverse set
IMG17278,[Br-].O=C(C[n+]1ccc(CCSc2ccccc2)cc1)C12CC3CC(CC(C3)C2)C1,0.022353,diverse set
IMG17365,Cc1nc(N)c2c(n1)sc1CCCCc21,0.041491,diverse set
IMG17513,OC(CC(N)C(Cl)(Cl)Cl)c1ccc(cc1)[N+](=O)[O-],0.450673,diverse set
IMG17426,Clc1cccc(c1)N1C(=O)CC(N2CCCCC2)C1=O,1.931747,diverse set
IMG17512,CC(=O)N/N=C/c1cccc(I)c1,-1.272978,diverse set
IMG17425,CCOC(=O)COc1ccccc1C(=O)C,-1.038311,diverse set
IMG17511,O=C(N\N=C\C=C/c1cccc(c1)[N+](=O)[O-])COc1cccc(Cl)c1,-0.694555,diverse set
IMG17424,COc1ccc(cc1)/C=C1\S/C(=N/c2ccccc2)/NC/1=O,1.520162,diverse set
IMG17423,OC1=CC(=O)c2cccc3cccc1c23,0.384375,diverse set
IMG17514,COc1ccccc1/C=N\NC(=O)COc1ccc(Br)cc1,0.012308,diverse set
IMG17427,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1OC(F)(F)C(F)C(F)(F)F,2.299022,diverse set
IMG17361,Cc1ccc(\N=C/c2ccccc2O)c(O)c1,-0.261541,diverse set
IMG17218,CC(C)CSCCc1ccncc1.OC(=O)C(=O)O,0.347547,diverse set
IMG17305,O=C(N/N=C/c1ccccc1)c1cccc(c1)[N+](=O)[O-],1.835021,diverse set
IMG17216,CC(C)COC(=O)\C=C/c1ccccc1,-0.428729,diverse set
IMG17303,[O-][N+](=O)c1ccc(\C=N/c2nccs2)cc1,0.414943,diverse set
IMG17217,C/C(=N\Nc1ccccc1)/c1cc2ccccc2oc1=O,-0.963276,diverse set
IMG17304,Oc1ccccc1/C=N\c1ccc(cc1)[N+](=O)[O-],0.2515,diverse set
IMG17214,O=C(CCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12,2.072296,diverse set
IMG17215,O/N=C(\Cc1ccccc1)/c1cn(C)c2ccccc12,-0.29652,diverse set
IMG17302,C/C(=N\Nc1cccc2cccnc12)/c1ccccc1,2.34129,diverse set
IMG17486,COc1ccc(/C=N\NC(=O)c2ccco2)cc1,0.779925,diverse set
IMG17399,COc1cc(OC)ccc1\C=N\NC(=O)c1[nH]nc(C)c1,-0.317553,diverse set
IMG17483,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])Cc1cccc2ccccc12,-1.415234,diverse set
IMG17396,COc1cc(ccc1OC)CC(=O)N,0.466082,diverse set
IMG17482,CCOC(=O)c1c(NC(=O)CNC2CCCCC2)sc2CCCCc12,0.072516,diverse set
IMG17395,COc1ccc(/C=N\NC(=O)C(C)c2ccc(cc2)CC(C)C)cc1,-0.004879,diverse set
IMG17485,Cc1ccc(cc1)N/N=C(\C(=O)C)/C(=O)c1ccccc1,1.000487,diverse set
IMG17398,c1ccc(nc1)N/N=C/c1cccnc1,0.851044,diverse set
IMG17484,OC(=O)C12CC3CC(CC(S)(C3)C2)C1,-0.333332,diverse set
IMG17397,CC(C)(C)NS(=O)(=O)c1ccccc1,-0.948144,diverse set
IMG17527,O=C(N/N=C/c1ccc2OCOc2c1)Cc1cccc2ccccc12,-0.063007,diverse set
IMG17440,CCOP(=O)(OCC)C(=O)c1ccccc1F,1.144347,diverse set
IMG17526,O=C(N/N=C/c1ccccc1)COc1c(C)cc(C)cc1C,-0.057974,diverse set
IMG17439,OCc1cccc(\N=C/c2ccc(Cl)cc2Cl)c1,-0.674538,diverse set
IMG17529,O=C(Oc1ccc2ccccc2c1CNC(=O)c1ccccc1)c1cccc(c1)[N+](=O)[O-],-0.882305,diverse set
IMG17442,[Cl-].Cc1ccc(O)c(CCc2ccccc2)[n+]1,-0.357785,diverse set
IMG17528,Brc1ccc(O)c(/C=N\c2ccc(cc2)S(=O)(=O)N)c1,-1.272577,diverse set
IMG17441,COc1ccc(/C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])cc1,-0.404671,diverse set
IMG17530,OCCCC(=O)N/N=C/c1ccc(Cl)cc1Cl,-1.102866,diverse set
IMG17443,COc1cc2ccccc2cc1C(=O)N/N=C\c1cc(Cl)cc(Cl)c1OC,1.978221,diverse set
IMG17455,COc1cc(OC)ccc1/C=N\NC(=O)c1ccn[nH]1,0.628257,diverse set
IMG17542,O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1c1ccccc1,-0.405021,diverse set
IMG17543,CC(=O)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12,1.463033,diverse set
IMG17411,O=C(N/N=C/c1cccc(I)c1)Cc1ccccc1,-0.007429,diverse set
IMG17499,OC(=O)\C=C1\OC(=O)c2ccccc/12,-0.250992,diverse set
IMG17248,CC(=O)N1c2ccccc2C(C)(CC1(C)C)c1ccccc1,-0.667249,diverse set
IMG17335,O1CCN(CC1)CCOc1ccc2ccccc2c1,-0.186117,diverse set
IMG17247,[O-][N+](=O)c1cccc(/C=N\Cc2ccccc2)c1,-0.320319,diverse set
IMG17250,Brc1ccc(cc1)NC(c1c[nH]c2ccccc12)P(=O)(OC(C)C)OC(C)C,-1.334004,diverse set
IMG17337,COc1ccc(cc1)\C=N/c1cccc2c(cccc12)\N=C\c1ccc(OC)cc1,2.441827,diverse set
IMG17249,CC(=N\N=C\c1cccc(c1)[N+](=O)[O-])C,0.683259,diverse set
IMG17336,Oc1ccc2ccccc2c1/C=N\c1cccc(c1)C(=O)C,1.257346,diverse set
IMG17251,O=C(\C=C/C(=O)Nc1ccc(Cl)cc1Cl)OCC(=C(Cl)Cl)Cl,-0.966729,diverse set
IMG17338,[O-][N+](=O)c1cccc(\C=N/c2cccc(c2)C(=O)C)c1,0.25116,diverse set
IMG17471,Brc1ccc(/C=N\NC(=O)c2cccc(O)c2)cc1,0.866301,diverse set
IMG17263,c1ccc(cc1)/C=N\N=C/c1ccccc1,0.004879,diverse set
IMG17350,c1cc(\N=C/c2c[nH]c3ccccc23)c2cccc(\N=C/c3c[nH]c4ccccc34)c2c1,2.104159,diverse set
IMG17264,COc1cc(ccc1OC)\C=C/[N+](=O)[O-],0.206255,diverse set
IMG17351,O=C(N/N=C(\C)/c1ccccc1O)Nc1ccccc1,0.346825,diverse set
IMG17265,CCC(C)NC(=S)Nc1ccccc1,0.274745,diverse set
IMG17352,CCCCCCCNC(=O)CCC(=O)O,0.619972,diverse set
IMG17266,FC(F)(F)c1cccc(\N=C/c2c[nH]c3ccccc23)c1,1.130386,diverse set
IMG17353,O=C(N/N=C(\C)/c1ccco1)c1cccc(c1)[N+](=O)[O-],1.684206,diverse set
IMG17267,[Br-].Fc1ccc(SCCc2cc[n+](cc2)CC(=O)c2ccccc2)cc1,-0.038211,diverse set
IMG17354,Cl.NCCc1c[nH]c2ccc(F)cc12,-0.288657,diverse set
IMG17223,O/N=C/c1c(C)cc(C)c(Cc2c(C)cc(C)c(/C=N\O)c2C)c1C,-0.206668,diverse set
IMG17310,CC(=O)Nc1ccc(OCc2ccccc2)cc1,1.564772,diverse set
IMG17219,CCOC(=O)C\C(=N\c1ccnn1c1ccccc1)\C,-0.567956,diverse set
IMG17306,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C)cc1,0.048608,diverse set
IMG17220,[Br-].COc1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1,-0.231788,diverse set
IMG17307,O=C(N/N=C/c1ccc(cc1)N(C)C)c1cc2ccccc2cc1O,-1.169557,diverse set
IMG17221,Clc1ccc(cc1)N1C(=O)C2C3c4ccccc4C(C)(C2C1=O)c1ccccc31,-0.837259,diverse set
IMG17308,CCCCC/C(=N\O)/c1ccccc1,-0.087655,diverse set
IMG17222,CCOc1ccc(cc1)C(Nc1ccc(C)cc1)P1(=O)OCCCO1,-0.251204,diverse set
IMG17309,CC/C(=N\NC(=O)Nc1ccccc1)/c1ccccc1,-0.236553,diverse set
IMG17243,CCOc1ccc(cc1)C(=O)\C=C/c1ccccc1F,3.785449,diverse set
IMG17330,Brc1ccc(O)c(/C=N\C(C)c2ccccc2)c1,0.221695,diverse set
IMG17244,COP(=O)(OC)C(Nc1ccc(cc1)[N+](=O)[O-])c1ccc(Cl)cc1,-1.020193,diverse set
IMG17331,O=C(N/N=C(\C)/c1cccc(c1)[N+](=O)[O-])Nc1ccccc1,-1.814297,diverse set
IMG17345,[Br-].OC(=O)CC[n+]1c(C)oc2ccccc12,-0.132073,diverse set
IMG17344,O=C(/C=C\c1ccccc1)C(C)(C)O,-0.517411,diverse set
IMG17257,COc1cccc(c1)N1C(=O)c2ccccc2C1=O,-0.292888,diverse set
IMG17328,O=C(N/N=C/c1ccco1)c1ccccc1O,0.897128,diverse set
IMG17470,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])COc1ccc(Br)cc1,-0.582304,diverse set
IMG17383,COc1ccccc1c1nc(N)nc(N)n1,-0.991439,diverse set
IMG17469,[O-][N+](=O)c1cccc(\C=N\Nc2ncnc3sc4CCCCc4c23)c1,-0.548316,diverse set
IMG17382,Clc1ccc(\C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])c(Cl)c1,-0.145582,diverse set
IMG17468,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])c1ccccc1Br,-0.924043,diverse set
IMG17381,Oc1ccccc1\C=N\Nc1ccccn1,-0.015413,diverse set
IMG17467,Cc1ccccc1n1c(=O)cc(O)[nH]c1=S,-0.615204,diverse set
IMG17380,CS\C(=C/c1sc2ccccc2[n+]1CC)\C.COS(=O)(=O)[O-],-1.231129,diverse set
IMG17379,Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)c2cccnc12,-1.153784,diverse set
IMG17488,C#CCOC(=O)CCC(=O)Nc1c(Cl)cc(Cl)cc1Cl,-1.354946,diverse set
IMG17400,O=C(N/N=C(\C)/c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1,-0.841799,diverse set
IMG17487,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])C1CC1c1ccccc1,-0.122775,diverse set
IMG17532,C/C(=N\NC(=O)C1CC21CCC2)/C=C\c1ccccc1,0.132073,diverse set
IMG17444,COc1ccc(/C=N\NC(=O)c2ccnn2C)cc1,0.645221,diverse set
IMG17531,CC(=O)N/C(=C/c1ccccc1)/C(=O)N1CCCCC1,0.285905,diverse set
IMG17301,COc1ccc(cc1)n1ccc2ccccc12,0.39288,diverse set
IMG17300,O=C(CCC(=O)Nc1ccccc1)OC1CCC(CC1)C(C)(C)C,0.007542,diverse set
IMG17213,O=C(Nc1ccc(Cl)c(Cl)c1)N(C)C,-0.03752,diverse set
IMG17503,COc1cc(/C=N\NC(=O)COc2ccc(Br)cc2)ccc1OC,-0.150695,diverse set
IMG17416,c1ccc(/C=C\C=N/n2cnnc2)cc1,-0.829415,diverse set
IMG17501,O=C(N/N=C/c1ccc(cc1)c1ccccc1)c1ccncc1,-0.492434,diverse set
IMG17414,NC(=O)CP(=O)(c1ccccc1)c1ccccc1,0.68578,diverse set
IMG17502,Clc1ccc(c(Cl)c1)C(=O)CC(NC(=O)C)C(Cl)(Cl)Cl,-0.2515,diverse set
IMG17415,O=C(CSC1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1ccc2ccccc2c1,1.094781,diverse set
IMG17412,O/N=C/C(=O)Nc1ccc(OC)cc1,-1.800514,diverse set
IMG17500,Cc1ccc(cn1)C(=O)N/N=C/c1ccc(o1)c1ccc(C)c(Cl)c1,-1.666312,diverse set
IMG17413,[O-][N+](=O)c1cc(ccc1SCCNc1ccccc1)[N+](=O)[O-],0.683197,diverse set
IMG17519,COc1cc(/C=N\NC(=O)CCC(C)O)ccc1O,-0.527526,diverse set
IMG17432,COc1cc2ccccc2cc1C(=O)N/N=C\c1ccc(cc1)[N+](=O)[O-],-0.951042,diverse set
IMG17517,CCSc1nc(=O)n(c2ccccc2)c(C)c1C(=O)C,1.055065,diverse set
IMG17430,COc1cc(/C=N\NC(=O)c2ccncc2)ccc1OC,-1.042463,diverse set
IMG17518,O=C(Oc1ccc2ccccc2c1CNC(=O)c1ccccc1)c1ccc(cc1)[N+](=O)[O-],-0.03738,diverse set
IMG17431,[Cl-].Oc1ccc[n+]c1c1ccccc1,-0.05203,diverse set
IMG17515,O=C(N/N=C/c1cccc(I)c1)COc1cccc(C)c1,-0.426181,diverse set
IMG17428,O=C(N1CCNCC1)c1ccccc1,0.709557,diverse set
IMG17516,O=C(N/N=C/c1cc(C)ccc1O)Cc1cccc2ccccc12,-0.700799,diverse set
IMG17429,CCOP(=O)(OCC)CN1CCOCC1,-0.167407,diverse set
IMG17493,CCOC(=O)c1c(/N=C\c2cccc(c2)[N+](=O)[O-])sc2CCCCc12,-0.306247,diverse set
IMG17533,O=C(N\N=C\C=C/c1cccc(c1)[N+](=O)[O-])COc1ccccc1C,0.061065,diverse set
IMG17446,[Cl-].COC(=O)C([NH3+])c1ccccc1,0.523481,diverse set
IMG17445,[O-][n+]1c(C)cc(Cl)c2ccccc12,-1.421061,diverse set
IMG17535,O/N=C(/CC(O)C(Cl)(Cl)Cl)\c1ccc(cc1)[N+](=O)[O-],-1.219971,diverse set
IMG17448,Cc1ccc(C)c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F,-0.008482,diverse set
IMG17534,COc1cc(\C=N\NC(=O)c2cccc(Br)c2)ccc1O,-1.19132,diverse set
IMG17447,O=C(c1ccccc1)N(C(=O)c1ccccc1)C(=O)c1ccccc1,-0.956653,diverse set
IMG17355,Br/C=C(\C)/C(=O)OCCOc1ccccc1,-0.78698,diverse set
IMG17536,O=C(N/N=C/c1ccc2OCOc2c1)COc1ccc(Br)cc1,0.633135,diverse set
IMG17449,Brc1ccc(cc1)NS(=O)(=O)c1ccc(Br)cc1,-0.989131,diverse set
IMG17268,Cc1ccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])o1,-0.697249,diverse set
IMG17356,[Br-].OC(=O)CC[n+]1c(/C=C\Nc2ccccc2)oc2ccccc12,-0.536434,diverse set
IMG17409,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1Br,-0.201681,diverse set
IMG17253,CCC(NC(=O)\C=C/c1ccccc1)Cc1ccccc1,-0.063346,diverse set
IMG17340,Cc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)[N+](=O)[O-])\C,2.773072,diverse set
IMG17252,C/C(=N\N=C(\C)/c1cccs1)/c1cccs1,1.891956,diverse set
IMG17339,c1csc(n1)\N=C/c1c[nH]c2ccccc12,-0.052536,diverse set
IMG17255,COP(=O)(OC)C1(CCCCC1)Nc1ccc(C)cc1,0.05203,diverse set
IMG17342,O/N=C(\C)/c1ccc(OC)cc1OC,-0.742074,diverse set
IMG17472,COc1cc2ccccc2cc1C(=O)N/N=C/c1ccc2OCOc2c1,1.53523,diverse set
IMG17341,O=C(OCC1CCCO1)\C=C/C(=O)O,-0.727969,diverse set
IMG17333,COc1ccc(cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1,0.971422,diverse set
IMG17246,COc1ccc(cc1)C(=O)/C=C\c1ccc(cc1)N(C)C,-0.017186,diverse set
IMG17256,OC(=O)CSCCc1ccncc1,-0.038227,diverse set
IMG17475,COc1cc(/C=N\NC(=O)c2ccco2)ccc1OC,-0.313384,diverse set
IMG17388,COc1ccc(/C=N\NC(=O)c2[nH]nc(C)c2)cc1,2.363327,diverse set
IMG17207,OP(=O)(O)O.c1ccc(CCSCCc2ccncc2)cc1,0.232187,diverse set
IMG17294,O=C(N/N=C/c1ccccc1)c1ccc(cc1)[N+](=O)[O-],1.854453,diverse set
IMG17204,O/N=C(\Cc1ccccc1)/c1c2ccccc2n(C)c1C,-1.355427,diverse set
IMG17291,Oc1ccccc1/C=N\Nc1cccc2cccnc12,-0.469918,diverse set
IMG17203,O=C(NOCONC(=O)c1ccccc1)c1ccccc1,1.013389,diverse set
IMG17206,CC(=O)CC(c1ccccc1)c1c(=O)oc2ccccc2c1O,-1.213428,diverse set
IMG17293,Cc1cc(ccc1\N=C/c1ccccc1O)c1ccc(\N=C/c2ccccc2O)c(C)c1,-1.48137,diverse set
IMG17205,CCOC(=O)C1(CCC1)C(=O)OCC,1.882174,diverse set
IMG17292,Cc1ccc(o1)C1N(CCN1Cc1ccccc1)Cc1ccccc1,-0.104794,diverse set
IMG17289,O=C(CCC(=O)Nc1ccccc1C)OC1CCC(CC1)C(C)(C)C,-0.152474,diverse set
IMG17202,ClC(=C(Cl)COC(=O)c1ccccc1C(=O)O)Cl,-0.332329,diverse set
IMG17290,CCOC(=O)C1C(C=C(Cl)Cl)CC(O)(CC1=O)c1ccccc1,1.311203,diverse set
IMG17212,CCOc1ccc(cc1)C1C(=O)c2ccccc2C1=O,0.621519,diverse set
IMG17299,CNc1nc(Nc2ccc(cc2)C(=O)C)nc(n1)OC(C(F)(F)F)C(F)(F)F,-0.572475,diverse set
IMG17209,[Br-].COc1ccc(cc1)C(=O)C[n+]1cccc2cc(C)ccc12,0.05723,diverse set
IMG17296,CN(C)c1ccc(/C=N\NC(=O)c2ccccc2)cc1,0.063007,diverse set
IMG17208,CCOC(=O)C\C(=N\c1cnn(c1)c1ccccc1)\C,-0.413731,diverse set
IMG17295,Oc1ccc(/C=N\N=C/c2ccc(O)cc2)cc1,0.876795,diverse set
IMG17211,COc1ccc(cc1)\N=C/c1c[nH]c2ccccc12,-0.905733,diverse set
IMG17298,O=C(NN=C1CCCC1)c1ccccc1O,-0.082328,diverse set
IMG17210,O=C1C=CC(=O)N1c1ccccc1I,-0.143865,diverse set
IMG17297,O=C(N/N=C/c1ccco1)Nc1ccccc1,0.875324,diverse set
IMG17240,C=CCCCCC(=O)Nc1ccc(I)cc1,2.274406,diverse set
IMG17327,CCOC(=O)c1ccc(\N=C/c2cccc(c2)[N+](=O)[O-])cc1,-0.012308,diverse set
IMG17236,COc1cc(/C=N\Cc2ccccc2)ccc1OC,-0.17941,diverse set
IMG17237,O=C(c1ccccc1)C1CC(=C(CC1C(=O)O)c1ccccc1)c1ccccc1,2.978264,diverse set
IMG17324,Cc1ccc(cc1)S(=O)(=O)N1CCn2c(nc3ccccc23)C1,1.572301,diverse set
IMG17238,O=C(\C=C/c1ccccc1)OCC(=O)c1ccc(Br)cc1,0.015413,diverse set
IMG17325,[O-][N+](=O)c1ccc(cc1)C1N(CCN1Cc1ccccc1)Cc1ccccc1,-1.567178,diverse set
IMG17239,CCOP(=O)(OCC)C(Nc1ccc(Br)cc1)c1c[nH]c2ccccc12,-1.058302,diverse set
IMG17326,COc1ccc(/C=N\NC(=O)c2ccccc2)cc1,3.121906,diverse set
IMG17473,O=C1CS/C(=N\N=C2C3CC4CC(C3)CC2C4)/N1,-0.213509,diverse set
IMG17386,CC(NC(=O)C(Cl)(Cl)Cl)c1ccccc1,-0.154358,diverse set
IMG17474,O=C1\C(=C\NCCN/C=C2\C(=O)C3(C)CCC\2C3(C)C)/C2CCC1(C)C2(C)C,0.446348,diverse set
IMG17387,CCOC(=O)N/N=C/c1cccnc1,0.296905,diverse set
IMG17273,O=C(CCCc1ccccc1)Nc1cccc2ccccc12,-0.232187,diverse set
IMG17360,O=C(Oc1ccc(\C=N/c2ccc(cc2)[N+](=O)[O-])cc1)c1ccccc1,-1.305769,diverse set
IMG17272,Cc1ccc(cc1)NC(c1c[nH]c2ccccc12)P1(=O)OC(C)C(C)O1,0.209293,diverse set
IMG17359,Oc1ccc(cc1)\C=N/c1cccc(C)c1,-1.002196,diverse set
IMG17271,[O-][N+](=O)c1cc(ccc1NCc1ccccc1)[N+](=O)[O-],0.204669,diverse set
IMG17358,O=C(N/N=C/c1cccnc1)c1ccccc1,0.104794,diverse set
IMG17270,COc1ccc(cc1)\C=N/C(C)c1ccccc1,-0.337084,diverse set
IMG17357,COc1ccc2nc(cc(C)c2c1)N1CCOCC1,7.827217,diverse set
IMG17269,Brc1ccc(cc1)N1C(=O)CC(=O)NC1=O,-0.798909,diverse set
IMG17384,OC(=O)CNc1ccccc1C(=O)O,-0.019848,diverse set
IMG17254,C/C(=N/OCO/N=C(\C)/c1ccccc1)/c1ccccc1,1.083483,diverse set
IMG17385,CCc1nc(C)ccc1O.OC(=O)c1ccccc1O,-0.222849,diverse set
IMG17334,CCCCCC(=O)C1CCCCC1=O,-0.799919,diverse set
IMG17343,NC(=S)Cc1c[nH]c2ccccc12,0.654873,diverse set
IMG17457,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1Br,-0.524256,diverse set
IMG17370,CN(C)c1ccc(\C=N\Nc2ccccn2)cc1,1.32792,diverse set
IMG17458,Cc1c(C)sc2ncnc(NCc3ccccc3)c12,0.92981,diverse set
IMG17371,Clc1ccc(\C=N\NC(=O)c2ccccc2O)c(Cl)c1,3.084845,diverse set
IMG17368,CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1,1.267889,diverse set
IMG17456,O=C1CC(=O)N(C(=O)N1)c1ccccc1C,-0.88938,diverse set
IMG17369,CC[n+]1c(C)sc2cc(C)ccc12.Cc1ccc(cc1)S(=O)(=O)[O-],-0.022587,diverse set
IMG17459,COc1c(/C=N\NC(=O)COc2ccc(Br)cc2)cc(Cl)cc1Cl,-0.586895,diverse set
IMG17372,Clc1cc(ccc1F)NS(=O)(=O)c1cccc(c1)C(F)(F)F,0.891064,diverse set
IMG17492,O=C(N/N=C/c1ccc(Cl)cc1)COc1ccc(Br)cc1,1.480166,diverse set
IMG17405,CN(C)c1ccc(\C=N/n2cnnc2)cc1,-1.085647,diverse set
IMG17489,COc1ccc(cc1)N1C(=O)CC(=O)NC1=O,-0.57462,diverse set
IMG17402,[O-][N+](=O)c1cccc(c1)c1ccccc1,0.022587,diverse set
IMG17401,Brc1cc(Br)c2cccnc2c1N,-0.843615,diverse set
IMG17491,Cl.CN(C)CCOC(=O)c1ccccc1,-1.181694,diverse set
IMG17404,[O-][N+](=O)C(F)(F)C(C)OS(=O)(=O)c1ccccc1,-0.77896,diverse set
IMG17490,C=CCn1c(=O)c2ccc(N3CCOCC3)c3cccc(c23)c1=O,0.868843,diverse set
IMG17403,CCN(CC)C(=O)CP(=O)(c1ccccc1)c1ccccc1,-0.244414,diverse set
IMG17463,O=C(N/N=C/c1ccccc1Cl)COc1ccc(Br)cc1,0.03738,diverse set
IMG17376,O=C(N/N=C/c1ccc2OCOc2c1)c1ccco1,4.336087,diverse set
IMG17462,I.C1CN=C(N1)NCC12CC3CC(CC(C3)C2)C1,-0.083307,diverse set
IMG17375,[Cl-].Cc1ccc(cc1)c1[n+]cccc1O,-0.428534,diverse set
IMG17461,Clc1ccc(/C=N\NC(=O)c2[nH]nc(C)c2)cc1,0.317508,diverse set
IMG17374,Cl.Cl.Cc1ccc(cc1)Cc1cnc(CN2CCOCC2)c(O)c1,-0.092647,diverse set
IMG17460,CC(=O)Nc1ccc(cc1)\N=C\c1c(O)ccc2ccccc12,-0.081837,diverse set
IMG17373,[Cl-].CC(C)OC(=O)C([NH3+])Cc1ccccc1,0.784316,diverse set
IMG17464,CCCOC(=O)/C(=N/NC(=O)c1ccco1)\C,-0.183182,diverse set
IMG17377,COc1c(/C=N\NC(=O)c2[nH]ncc2)cc(Cl)cc1Cl,-0.471905,diverse set
IMG17433,O=C(N/N=C/c1c(O)ccc2ccccc12)Cc1ccccc1,0.007429,diverse set
IMG17520,O=C(N/N=C1/C(=O)Nc2ccccc\12)C1CC1c1ccccc1,-0.351886,diverse set
IMG17521,CC(=O)Nc1ccc(cc1)NC(=O)c1ccccc1Br,0.572621,diverse set
IMG17508,Clc1ccc(O)c(/C=N\NC(=O)c2ccco2)c1,0.253018,diverse set
IMG17421,COc1ccc(/C=N\NC(=O)c2[nH]ncc2I)cc1,3.60369,diverse set
IMG17507,Brc1ccc(cc1)N/N=C(\C(=O)C)/C(=O)c1ccccc1,-0.200383,diverse set
IMG17420,[Cl-].Oc1ccc[n+]c1CCc1ccccc1,-0.754203,diverse set
IMG17506,O.Cl.O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C,0.083307,diverse set
IMG17419,Oc1ccc(cc1)C(=O)N/N=C(\C)/c1ccc(F)cc1,1.086005,diverse set
IMG17505,COc1c(/C=N\NC(=O)Cc2cccc3ccccc23)cc(Cl)cc1Cl,-0.72901,diverse set
IMG17418,CCN(CC)CP(=O)(c1ccccc1)c1ccccc1,0.613137,diverse set
IMG17504,Brc1cc2OCOc2cc1/C=N\NC(=O)c1ccncc1,1.29791,diverse set
IMG17417,CC(C)Cc1ccc(cc1)C(C)C(=O)N/N=C/c1ccccc1O,-0.531786,diverse set
IMG17245,O=S(=O)(c1ccccn1)C(C)(C)C,-0.57128,diverse set
IMG17332,NCCc1c[nH]c2c(Br)cc(C)cc12,-0.956519,diverse set
IMG17389,O=C(N/N=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1,1.299911,diverse set
IMG17476,O=C(N/N=C(\C)/C1CC1)C1CC1c1ccccc1,2.692897,diverse set
IMG17477,Cc1ccc(cc1)S(=O)(=O)N1CCOCC1,1.056348,diverse set
IMG17241,NN=C(c1ccccc1)c1ccccc1,-0.258606,diverse set
IMG17242,[Br-].CCc1cc2ccccc2c[n+]1CC(=O)C,-0.05723,diverse set
IMG17329,C/C(=N\NC(=O)c1cc2ccccc2cc1O)/c1ccccc1,3.453151,diverse set
IMG17525,COc1ccc(/C=N\NC(=O)COc2ccc(Br)cc2)cc1,1.189269,diverse set
IMG17438,CCCCOC(=O)N\N=C\C=C/c1ccccc1,2.397644,diverse set
IMG17434,COS(=O)(=O)[O-].Oc1cc2ccccc2[n+](C)c1,0.482997,diverse set
IMG17522,O=C(N/N=C/c1ccc(o1)c1ccc(C)c(Cl)c1)Cc1ccccc1,-0.46114,diverse set
IMG17523,COc1cc(\C=N\NC(=O)c2ccncc2)ccc1O,1.251908,diverse set
IMG17436,O=c1cc(C)c2ccc(O)c(O)c2o1,-0.400519,diverse set
IMG17524,OC(CC(O)C(Cl)(Cl)Cl)c1ccc(cc1)[N+](=O)[O-],-0.259459,diverse set
IMG17437,Oc1ccccc1\C=N/c1cccc2c(cccc12)/N=C\c1ccccc1O,0.008482,diverse set
IMG17199,[O-][N+](=O)c1ccc2c(Cc3cc(ccc23)C2CC2)c1,1.98759,diverse set
IMG17286,O=C(N\N=C(\C)/c1ccccc1)c1cccc(c1)[N+](=O)[O-],0.445722,diverse set
IMG17200,COP(=O)(OC)C(Nc1ccc(Br)cc1)c1ccc(Cl)cc1,-0.796165,diverse set
IMG17287,O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)Nc1ccccc1,-0.242345,diverse set
IMG17197,CN1CCC(O)(C(C)C1)c1ccccc1,0.504591,diverse set
IMG17284,O=C(Oc1ccc(cc1)\C=N/c1cccc(c1)C(=O)C)c1ccccc1,-0.361562,diverse set
IMG17198,CCOP(=O)(OCC)C(O)c1ccccc1,1.784307,diverse set
IMG17285,COc1cc(/C=N\NC(=O)c2ccccc2)ccc1OC,-1.040557,diverse set
IMG17201,O=C1c2ccccc2C(=O)C1c1ccncc1,6.796746,diverse set
IMG17288,CC1=CC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O,2.367734,diverse set
IMG17192,Cc1ccnc(NCn2nnc3ccccc23)c1,0.17941,diverse set
IMG17193,OC(=O)CCC(=O)c1c(C)[nH]c2ccccc12,-0.841482,diverse set
IMG17280,c1ccc(cc1)/C=N\Nc1cccc2cccnc12,9.883875,diverse set
IMG17194,COc1ccc(cc1)C(=O)COC(=O)c1cccc(I)c1,-0.299729,diverse set
IMG17281,Cc1ccc(/C=N\c2ccc(cc2)c2ccc(\N=C/c3ccc(C)o3)cc2)o1,-0.669188,diverse set
IMG17195,O=c1oc2ccccc2cc1C(=O)N(c1ccccc1)c1ccccc1,0.109272,diverse set
IMG17282,Oc1ccccc1/C=N\c1ccc2ccccc2c1,4.289481,diverse set
IMG17196,OP(=O)(O)O.n1ccc(CCSCc2ccccc2)cc1,-0.601792,diverse set
IMG17283,CC(=O)Nc1ccc(/N=C\c2ccc(cc2)OC(=O)C)cc1,-0.86662,diverse set
IMG17675,OCCNc1ccc([N+](=O)[O-])c2cccnc12,0.081028,diverse set
IMG17674,[O-][N+](=O)c1ccc(/C=C\c2ccccc2)c(c1)S(=O)(=O)Oc1ccccc1,-0.03814,diverse set
IMG17587,COc1cccc(/C=N\c2ccc(cc2)N2CCOCC2)c1O,-1.381482,diverse set
IMG17580,OC(c1ccc(COC(O)(C(F)(F)F)C(F)(F)F)o1)(C(F)(F)F)C(F)(F)F,0.005046,diverse set
IMG17667,CC(C)(S)P(=O)(O)c1ccccc1,2.112959,diverse set
IMG17579,OCCOc1ccccc1OCCO,-0.426361,diverse set
IMG17666,O=C(Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1)c1ccccc1,2.167868,diverse set
IMG17578,COc1cc(\C=C/C(=O)c2cccnc2)ccc1OC,-0.00089,diverse set
IMG17665,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C)ccc1C,2.138039,diverse set
IMG17577,[O-][N+](=O)c1cccc(c1)C(=O)C12CN3CN(CN(C3)C2)C1,-0.097946,diverse set
IMG17719,Cl.[O-][N+](=O)c1ccccc1N1CCNCCC1,-0.828978,diverse set
IMG17581,Oc1ccc(/C=N\NC(=O)c2ccccc2I)cc1,0.831353,diverse set
IMG17668,OC(COc1ccccc1)CN1CCn2c3ccc(C)cc3c3CCCC1c23,0.05669,diverse set
IMG17716,Oc1cccc(c1)C(=O)N/N=C/c1ccc2OCOc2c1,0.900953,diverse set
IMG17628,COc1cc2c(CCN(C(=O)C)C2c2ccccc2[N+](=O)[O-])cc1OC,-0.018402,diverse set
IMG17715,Cc1ccc(C)c(c1)NS(=O)(=O)C,0.180013,diverse set
IMG17627,O=C(NCc1ccccc1)CC(C)SC(=O)C,-1.806062,diverse set
IMG17714,CC(=O)N1N=C(CC1c1ccccc1)c1ccccc1,1.720731,diverse set
IMG17626,Oc1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)O,-0.420722,diverse set
IMG17818,S=C(Nc1ccccc1Cl)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,-0.634867,diverse set
IMG17730,COc1ccc(cc1)N1C(=S)S/C(=C/c2ccc(F)cc2)/C1=O,0.486019,diverse set
IMG17817,Brc1ccc(cc1)S(=O)(=O)N/N=C1\C(=O)Nc2ccccc/12,0.309717,diverse set
IMG17862,FC(F)(C(F)(F)F)C(F)(F)\C(=N\Nc1ccccc1)\C=N\Nc1ccccc1,-0.173928,diverse set
IMG17774,Nc1ncc(Cc2cccc(c2)[N+](=O)[O-])s1,2.618568,diverse set
IMG17861,S=C(SCc1ccccc1)NC1CCS(=O)(=O)C1,-2.572563,diverse set
IMG17612,CCCNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],-0.363142,diverse set
IMG17699,OC(=O)C(C)N1C(=O)c2ccccc2C1=O,0.559479,diverse set
IMG17613,CNC.OC(c1[nH]ccc1)(C(F)(F)F)C(F)(F)F,-0.387628,diverse set
IMG17700,Clc1ccc(cc1)C(OP(=O)(C)O)C(F)(F)F,-1.470969,diverse set
IMG17610,[O-][N+](=O)c1ccccc1S(=O)(=O)N1CCCC1,0.117238,diverse set
IMG17611,CCN(CC)C(=O)CSP(=O)(c1ccccc1)c1ccccc1,-1.153387,diverse set
IMG17698,CCOC(=O)C(=C1OC(=O)c2ccccc12)C(=O)OCC,-0.686066,diverse set
IMG17614,CC(=O)NNC(=O)c1cccc(C)c1,-0.169179,diverse set
IMG17701,CC(=O)Oc1ccc(cc1)N1C(=O)C2C(C=CC(c3ccccc3)C2C1=O)c1ccccc1,1.48759,diverse set
IMG17889,OC1CSc2nc3ccccc3n12,-0.185207,diverse set
IMG17802,COc1ccc(cc1)C1NC(=O)N(C)C(=C1[N+](=O)[O-])C,1.17906,diverse set
IMG17890,Cc1ccccc1C(=O)NC(Oc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,2.104797,diverse set
IMG17803,NC(=O)N/N=C1\CC2CCC\1(C)C2(C)C,-0.054315,diverse set
IMG17891,CCS/C(=N\c1ccccc1)/Nc1ccccc1,2.083724,diverse set
IMG17804,COc1ccc(cc1)NC(=O)CCN1C(=S)S/C(=C\c2ccccc2)/C1=O,1.58138,diverse set
IMG17892,COC(=O)C1=C(C)NC(=S)NC1c1c(OC)ccc2ccccc12,-1.146412,diverse set
IMG17805,Fc1ccc(cc1)/C=C1\SC(=S)N(Cc2ccccc2)C/1=O,-0.852723,diverse set
IMG17893,CCCCCC(=O)NC(NC(C)(C)C)C(Cl)(Cl)Cl,-0.569718,diverse set
IMG17806,Fc1ccc(cc1)S(=O)(=O)c1ccc(cc1)c1ccccc1,0.059955,diverse set
IMG17849,COc1ccc(cc1)C(=O)NC(NC(C)(C)C)C(Cl)(Cl)Cl,2.274273,diverse set
IMG17762,Nc1cc(N)cc(c1)C(F)(F)C(F)(F)C(F)(F)F,-0.439272,diverse set
IMG17758,S=C(Nc1cccc(c1)C(=O)O)NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl,-0.079989,diverse set
IMG17846,COC(=O)C1=C(C)NC(=S)NC1c1ccccc1Cl,1.149677,diverse set
IMG17759,COc1ccc(cc1)\C(=C(\Cl)/c1ccc(OC)cc1)/C=O,0.054315,diverse set
IMG17847,O=C(OCC1COc2ccccc2O1)c1ccc(cc1)[N+](=O)[O-],-0.391041,diverse set
IMG17760,S=c1ccn(c(=O)[nH]1)c1nc(sc1c1ccccc1)c1ccccc1,0.018402,diverse set
IMG17848,Cc1ccc(cc1)c1cnc(o1)c1ccncc1,2.153473,diverse set
IMG17718,COC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1ccccc1)C,-0.948146,diverse set
IMG17631,Nc1ccc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1,-0.923807,diverse set
IMG17663,O=C(NN=C1CCCCC1)c1ccccc1,-1.289472,diverse set
IMG17576,OCC(=O)N/N=C/c1ccc(cc1)N(C)C,-0.049418,diverse set
IMG17664,[O-][N+](=O)c1ccc(cc1)Sc1cccc2cccnc12,0.501305,diverse set
IMG17586,Clc1ccc(cc1)c1cn2ccsc2n1,2.409468,diverse set
IMG17673,CCCOc1ccc(cc1)C=C1C(=O)c2ccccc2C1=O,-0.499672,diverse set
IMG17585,[Br-].Cc1ccc2n(c1)cc(C)[n+]2CC(=O)c1ccc(cc1)c1ccccc1,-1.998392,diverse set
IMG17672,Clc1ccc(cc1)\C=C\c1nc2ccccc2c(=O)n1c1ccccc1,-1.076366,diverse set
IMG17584,COc1cc(CC/N=C/c2ccccc2[N+](=O)[O-])ccc1OC,-0.628041,diverse set
IMG17671,OC(=O)\C=C/c1ccc(cc1)C(C)C,-0.581591,diverse set
IMG17583,CCCCSC(=O)Nc1ccccc1,-1.199985,diverse set
IMG17670,[I-].Cn1c(/C=C\c2ccccc2)cc[n+]1C,-1.016411,diverse set
IMG17582,COc1ccc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1,-0.574467,diverse set
IMG17669,COc1ccccc1/C=N\NC(=O)COc1ccc(Cl)cc1,-0.571054,diverse set
IMG17629,Clc1ccc(cc1)c1cn2ccc(C)cc2n1,-0.021073,diverse set
IMG17742,O=C(COc1ccc(C)cc1)O/N=C(\N)/c1ccc(Br)cc1,0.605187,diverse set
IMG17830,CCCCCOc1ccc(C=O)cc1,-0.95794,diverse set
IMG17743,S=C(Nc1cccc2ccccc12)NC(NC(=O)c1cccc(c1)[N+](=O)[O-])C(Cl)(Cl)Cl,-0.513474,diverse set
IMG17831,Cc1ccc(cc1)NNS(=O)(=O)c1ccc(Cl)cc1,0.591534,diverse set
IMG17744,S=C(Nc1ccc(cc1)C(=O)O)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,0.884629,diverse set
IMG17832,Cc1ccc(cc1)S(=O)(=O)NNC(=O)c1ccco1,-1.590878,diverse set
IMG17745,O=C(Cc1ccccc1)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,-0.507538,diverse set
IMG17833,[I-].Cn1c(c[n+]2ccccc12)c1ccccc1,-1.671609,diverse set
IMG17746,COC(=O)c1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,-0.593018,diverse set
IMG17630,CCC(NC(=O)/C=C\c1cccc(Br)c1)c1ccccc1,-0.476076,diverse set
IMG17717,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,-0.193962,diverse set
IMG17865,CCCc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,0.085183,diverse set
IMG17778,CC(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,0.71263,diverse set
IMG17864,COc1cccc(c1)C1(CCCC1)c1ccc(O)cc1,-2.291339,diverse set
IMG17777,COC(=O)c1ccccc1NC(=S)NC(NC(=O)/C=C\c1ccccc1)C(Cl)(Cl)Cl,-1.086457,diverse set
IMG17863,OCCNS(=O)(=O)c1ccc(C)cc1,-0.34563,diverse set
IMG17776,CCCCCC(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,-1.420808,diverse set
IMG17775,COc1cccc(\C=N/c2sc3cc(ccc3n2)C(=O)OC)c1,-1.06197,diverse set
IMG17866,CC(NC(=O)c1cc(C)c(Cl)cc1Cl)C1CC1,1.220168,diverse set
IMG17779,S=C(Nc1cccc2ccccc12)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,1.538937,diverse set
IMG17713,Fc1ccc2[nH]c3C(=O)CCCc3c2c1,2.166087,diverse set
IMG17570,O=Cc1cc(Br)cc(c1O)C(C)(C)C,-0.41998,diverse set
IMG17657,O=CN1CCn2c3ccc(cc3c3CCCC1c23)C1CCCCC1,-1.8025,diverse set
IMG17568,CCOC(=O)c1ccc(cc1)P(=S)(CC)CC,-0.310013,diverse set
IMG17655,O=C(COc1ccccc1C)Nc1ccc(cc1)C(=O)C,3.196003,diverse set
IMG17569,Cc1n(C)n(c2ccccc2)c(=O)c1/N=C\c1ccccc1,-0.3345,diverse set
IMG17656,FC(F)(F)COP(=O)(OCC(F)(F)F)Oc1ccccc1,1.165556,diverse set
IMG17566,Cc1ccc(cc1)S(=O)(=O)\N=C1\CN(C)C(=O)N\1C,-0.285527,diverse set
IMG17567,Ic1cccc(\C=C/C(=O)c2c(O)cc(C)oc2=O)c1,3.61064,diverse set
IMG17654,Cc1ccc(cc1)NC(=O)Nc1ccc(Cl)c(Cl)c1,4.837783,diverse set
IMG17838,COc1ccc(cc1)C(=O)NC(Oc1ccccc1)C(Cl)(Cl)Cl,1.115247,diverse set
IMG17751,Oc1ccccc1/C=N\c1ccc(cc1)OC(F)(F)C(F)F,0.681169,diverse set
IMG17835,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2OCOc2c1,-0.009349,diverse set
IMG17748,CCOC(=O)COc1ccccc1O,-0.800782,diverse set
IMG17834,CCOC(=O)c1ccccc1NC(=O)c1ccco1,-0.931673,diverse set
IMG17747,COc1ccc(cc1)C(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,-0.023299,diverse set
IMG17837,CC(=O)c1ccc2[nH]c3ccc(cc3c2c1)C(=O)C,-0.677162,diverse set
IMG17750,[Cl-].OC(COc1c(C)cc(C)cc1C)C[NH2+]C(C)(C)CC(C)(C)C,-0.231508,diverse set
IMG17836,O=C(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1,3.160831,diverse set
IMG17749,Cc1ccc(cc1)C(=O)NCc1ccc(cc1)[N+](=O)[O-],0.075092,diverse set
IMG17879,Cc1ccc(cc1)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,-0.114715,diverse set
IMG17792,[Br-].COc1ccc(cc1)c1cs\c(=[N+]\c2ccccc2)\n1C,6.996005,diverse set
IMG17878,OC(=O)CCN1C(=S)S/C(=C\c2ccc(F)cc2)/C1=O,-0.885074,diverse set
IMG17791,O=C1NC(=C([N+](=O)[O-])C(N1)c1ccccc1Cl)C,0.023299,diverse set
IMG17881,OP(=O)(/C=C\c1ccccc1)/C=C\c1ccccc1,0.129259,diverse set
IMG17794,Clc1ccc(cc1)/C=C1\SC(=S)N(Cc2ccccc2)C/1=O,-1.096697,diverse set
IMG17880,CC(=O)Oc1ccc(cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,-1.19954,diverse set
IMG17793,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1Cl,-0.030274,diverse set
IMG17882,O=C(Cc1ccccc1)NC(NC(C)(C)C)C(Cl)(Cl)Cl,0.098094,diverse set
IMG17795,CCC(=O)NC(N(Cc1ccccc1)Cc1ccccc1)C(Cl)(Cl)Cl,3.767057,diverse set
IMG17807,Cc1ccc(cc1)NC(=S)NC(NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl,0.979904,diverse set
IMG17894,O=S1(=O)C=CC(Nc2ccccc2)C1,0.347708,diverse set
IMG17895,COc1cc(CCNC(=S)Nc2ccccc2)ccc1OC,-0.444912,diverse set
IMG17763,Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,-0.887004,diverse set
IMG17850,CCOC(=O)C(=Cc1ccc(o1)c1ccccc1Cl)C(=O)OCC,2.279912,diverse set
IMG17851,Cc1ccc(cc1)C(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,0.575506,diverse set
IMG17600,O=C1CC(N(C)C(=O)N1C)P(=O)(c1ccccc1)c1ccccc1,2.072297,diverse set
IMG17687,CCOc1ccccc1NC(=O)C1CC1(c1ccccc1)c1ccccc1,-0.651637,diverse set
IMG17599,COc1cc(/C=N\CCc2ccccc2)ccc1OC,3.646851,diverse set
IMG17602,COc1ccc(cc1)C(\N=C\c1ccc(OC)cc1)\N=C\c1ccc(OC)cc1,-0.809092,diverse set
IMG17689,Clc1cccc(c1)C(OP(=O)(C)O)C(F)(F)F,0.538999,diverse set
IMG17601,CCN(CC)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],1.342897,diverse set
IMG17688,Cc1ccc(cc1)S(=O)(=O)N1CC1,-1.533595,diverse set
IMG17603,Cc1cccc(c1)C(=O)N/N=C/c1nc2ccccc2[nH]1,0.169179,diverse set
IMG17690,O=C1C2C(C(C=CC2c2ccccc2)c2ccccc2)C(=O)N1Cc1ccccc1,-1.973164,diverse set
IMG17823,Cl.CC1NC(C)CN(C1)c1ccccc1[N+](=O)[O-],0.113083,diverse set
IMG17615,O=C(NC(C(C)C)C(=O)O)c1ccccc1,0.09661,diverse set
IMG17702,Cc1ccc(C)c(c1)N1C(=O)C=CC1=O,1.467704,diverse set
IMG17616,CC(=O)SC(C)CC(=O)Nc1ccccc1,-1.592659,diverse set
IMG17703,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)c(Cl)c1,1.782169,diverse set
IMG17617,COc1cc(CC/N=C/c2ccc(O)cc2)ccc1OC,0.650895,diverse set
IMG17704,Cc1ccc(NS(=O)(=O)C)c(C)c1,-0.974264,diverse set
IMG17618,c1ccc(cc1)c1cn2ccsc2n1,5.207158,diverse set
IMG17705,c1[nH]nc(n1)\N=C/c1c2ccccc2cc2ccccc12,-0.101359,diverse set
IMG17619,O1CCN(CC1)C(N1CCOCC1)c1ccccc1,-0.110708,diverse set
IMG17706,CC1=CC(C)C(C(C)C1)C1OCC(CN2CCCCC2)O1,-0.892346,diverse set
IMG17575,Ic1ccc(cc1)c1cn2ccsc2n1,2.221887,diverse set
IMG17662,OC(=O)CNC(=O)Cc1ccccc1,1.13632,diverse set
IMG17571,O=C(N/N=C/c1ccco1)C1CC1(c1ccccc1)c1ccccc1,-0.458119,diverse set
IMG17658,COc1cc(/C=N\NC(=O)COc2ccc(Cl)cc2)ccc1OC,0.001187,diverse set
IMG17572,Fc1ccc(cc1)C(=O)c1ccc(cc1)N1CCCCC1,0.891901,diverse set
IMG17659,CC(=O)Nc1ccc(cc1)NC(=O)C,-0.292205,diverse set
IMG17573,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)c(OC)c1,-0.359728,diverse set
IMG17660,OC(=O)c1cc(C)c(cc1C)C(=O)O,-1.073101,diverse set
IMG17574,CCOC(=O)c1ccc2c(c1)nc(C)n2c1ccccc1,0.701352,diverse set
IMG17661,Cc1cccc(c1)n1c(C)nc2cc(ccc2c1=O)[N+](=O)[O-],0.255698,diverse set
IMG17595,COc1cc(CC/N=C/c2cccc(c2)[N+](=O)[O-])ccc1OC,1.276858,diverse set
IMG17682,COc1cc(OC)c(C(=O)C)c(OC)c1,2.690988,diverse set
IMG17596,Br.O=C(Cn1cccc(C)c1=N)c1ccc(cc1)c1ccccc1,7.50473,diverse set
IMG17683,Brc1ccccc1C(=O)Sc1nnnn1c1ccccc1,-1.450934,diverse set
IMG17697,Cl.Clc1ccc(N2CCNCC2)c(c1)[N+](=O)[O-],-0.73311,diverse set
IMG17696,Cc1ccc(C)c(c1)C(=O)c1ccccc1C(=O)O,-1.004242,diverse set
IMG17609,O=Cc1ccc(cc1)OC(=O)c1ccco1,0.995634,diverse set
IMG17680,Oc1ccc(\C=N\NC(=O)c2cccc(Br)c2)cc1,1.333844,diverse set
IMG17822,Nc1nc2CC(C)(C)CC(=O)c2s1,-1.53864,diverse set
IMG17735,COc1ccccc1NC(=S)NC(NC(=O)c1ccco1)C(Cl)(Cl)Cl,0.299774,diverse set
IMG17821,OC(=O)C1CSC(N1)c1ccccc1Cl,0.517629,diverse set
IMG17734,CCC(=O)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,0.233289,diverse set
IMG17820,Cc1ccc(cc1)NNS(=O)(=O)c1ccc(C)cc1,-1.554965,diverse set
IMG17733,S=C(Nc1ccccc1O)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,0.257776,diverse set
IMG17819,OP(=O)(Cc1ccccc1)Cc1ccccc1,-0.521042,diverse set
IMG17732,S=C(Nc1ccccc1C)NC(NC(=O)c1ccccc1C)C(Cl)(Cl)Cl,-0.988363,diverse set
IMG17731,CCOC(=O)C(=CNc1ccc(Cl)c(Cl)c1)C(=O)OCC,0.130298,diverse set
IMG17840,S=C(Nc1cccc2ccccc12)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,0.632196,diverse set
IMG17752,O=C(Nc1c(nc2ncccn12)c1ccccc1)c1ccccc1,1.145224,diverse set
IMG17839,Clc1ccc(cc1)C(=O)NC(N1CCOCC1)C(Cl)(Cl)Cl,-1.158581,diverse set
IMG17884,Cl.[O-][N+](=O)c1cccc(c1)C1NCCC2(O)CCCCC12,-0.081028,diverse set
IMG17796,CC(=O)N/C(=C\c1ccccc1)/C(=O)O,-0.175857,diverse set
IMG17883,O=S1(=O)CCC(=C1)Nc1ccccc1,0.407663,diverse set
IMG17653,O=C(N/N=C(\C)/c1ccc(Br)cc1)CNS(=O)(=O)c1ccccc1,0.650895,diverse set
IMG17652,O/N=C1/C(/C(=N\O)/c2ccccc\12)c1cccc2ccccc12,0.227798,diverse set
IMG17565,OCC(=O)N/N=C/c1ccc(Br)cc1,-1.115544,diverse set
IMG17855,C[n+]1cn(C)c2ccccc12.[O-]S(=O)(=O)C12CC3CC(CC(C3)C2)C1,-1.565946,diverse set
IMG17768,S=C(Nc1cc(ccc1Cl)C(F)(F)F)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,-0.791284,diverse set
IMG17853,[O-][N+](=O)c1ccc(cc1)C12CC3CC(CC(O)(C3)C2)C1,0.545232,diverse set
IMG17766,O=C(/C=C\c1ccccc1)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,0.382434,diverse set
IMG17854,COc1ccc(cc1)NC(=O)COc1ccc(C)cc1,0.338358,diverse set
IMG17767,CC(=O)Nc1cccc(c1)NC(=S)NC(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0.205983,diverse set
IMG17764,COC(=O)c1ccc2nc(\N=C/c3ccccc3O)sc2c1,-2.176476,diverse set
IMG17852,O=C(c1ccccc1)c1ccc(N)c(c1)[N+](=O)[O-],0.05951,diverse set
IMG17765,CCCCCCC(=O)NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl,0.959869,diverse set
IMG17871,O=C(Cc1ccccc1)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,-0.55191,diverse set
IMG17784,CC(C)CCNc1ncnc2sc3CCCCc3c12,0.98955,diverse set
IMG17869,O=C1CCC(=O)N1c1ccc(cc1)c1ccc(cc1)N1C(=O)CCC1=O,-1.69758,diverse set
IMG17782,Oc1ccc(cc1)C1NC(=NC(=N1)c1ccccc1)c1ccccc1,0.991331,diverse set
IMG17870,OCc1scc(n1)c1ccccc1,2.36658,diverse set
IMG17783,C=CCNC(=S)Nc1ccccc1C,-0.075092,diverse set
IMG17867,[O-][N+](=O)c1cccc(\C=C2\SC(=S)N(C/2=O)c2c(C)n(C)n(c3ccccc3)c2=O)c1,-1.079185,diverse set
IMG17780,COc1ccccc1C(=O)NC(Nc1ccc(C)cc1)C(Cl)(Cl)Cl,-0.474741,diverse set
IMG17868,COc1ccc(cc1)\C=N/c1ccc(cc1)C(=O)O,-0.76472,diverse set
IMG17781,[Br-].c1ccc(cc1)\[N+]=c1/scc(c2ccccc2)n/1Cc1ccccc1,-0.340436,diverse set
IMG17845,CC(=O)c1ccc(cc1)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,-0.380505,diverse set
IMG17885,OC(=O)c1c2CCCCc2nc2ccccc12,-0.05951,diverse set
IMG17798,CCC(=O)NC(NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl,1.600673,diverse set
IMG17797,Oc1ccccc1Cn1c(nc2ccccc12)c1ccccc1O,-0.016028,diverse set
IMG17887,S=C(Nc1cccc(c1)C(F)(F)F)NC(=O)c1ccccc1,-0.388519,diverse set
IMG17800,CCOc1ccc(cc1)NC(=S)NC(NC(=O)C)C(Cl)(Cl)Cl,-0.368929,diverse set
IMG17886,Cc1cccc(c1)NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,-0.181645,diverse set
IMG17799,COc1ccccc1NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,-0.192478,diverse set
IMG17707,Cc1ccc(c(C)c1)C(=O)c1ccccc1C(=O)O,-1.190636,diverse set
IMG17888,CCOP(=O)(OCC)/C(=C/N1CCCCC1)\NC(=O)c1ccccc1,0.290573,diverse set
IMG17801,S=C(Nc1cccc(c1)C(=O)O)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,-0.606374,diverse set
IMG17620,O=C(\C=C/c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-],0.049418,diverse set
IMG17708,[O-][N+](=O)c1ccc(cc1N)N1CCNCC1,-0.919504,diverse set
IMG17761,O=c1cc(C)c2ccc(OCC(=O)N3CCOCC3)cc2o1,1.383411,diverse set
IMG17605,Fc1ccc(cc1)C(=O)N1CCOCC1,1.177131,diverse set
IMG17692,Oc1ccccc1/C=N\NC(=O)c1cccc2ccccc12,-0.614833,diverse set
IMG17604,CCOC(=O)C(NC(=O)C)Cc1ccc(O)cc1,0.738898,diverse set
IMG17691,CCOc1ccccc1N1C(=O)C=CC1=O,-0.625369,diverse set
IMG17607,Br.Clc1ccc(cc1)C(=O)Cn1ccc(=NCc2ccccc2)cc1,-1.900743,diverse set
IMG17694,COc1ccc(/C=N\n2cnnc2)c(OC)c1,-0.370859,diverse set
IMG17824,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc2OCOc2c1,-0.940132,diverse set
IMG17693,COc1ccc(cc1)NS(=O)(=O)c1cccc(N)c1,-0.180013,diverse set
IMG17685,CC(=O)N1N=C(CC1c1cccc(c1)[N+](=O)[O-])c1ccccc1,-0.412708,diverse set
IMG17598,COc1cccc(/C=N\c2ccc(cc2)NC(=O)C)c1O,-0.996228,diverse set
IMG17608,NC(=O)N\N=C(\C)/c1ccc(N)cc1,1.139437,diverse set
IMG17827,COc1ccc(cc1)C(=O)NC(Nc1cccc(c1)[N+](=O)[O-])C(Cl)(Cl)Cl,-0.727322,diverse set
IMG17740,CCOC(=O)/C(=N\Nc1ccccc1)\S(=O)(=O)c1ccc(C)cc1,-0.097649,diverse set
IMG17559,OC(=O)CCNC(=O)c1ccccc1,-0.878248,diverse set
IMG17646,O/N=C1\CCCc2c/1[nH]c1ccc(Br)cc21,-2.260768,diverse set
IMG17556,COc1cc(ccc1OC)C(=O)/C=C\c1ccc(F)cc1,-0.950668,diverse set
IMG17643,NNC(=O)c1ccc(Cc2ccccc2)o1,0.580403,diverse set
IMG17555,Cc1ccc(c2nsnc12)S(=O)(=O)NC1CCCCC1,0.016028,diverse set
IMG17558,Clc1ccc(O)c(\C=N/c2c(C)n(C)n(c3ccccc3)c2=O)c1,-1.096697,diverse set
IMG17645,CCOC(=O)c1c(NC(=O)CSc2ccccc2)sc2CCCCc12,0.403359,diverse set
IMG17557,CCCP(=O)(CC(=O)O)c1ccccc1,0.903328,diverse set
IMG17644,c1ccc2nc3c(nc2c1)c1ccccc1c1ccccc31,-0.757448,diverse set
IMG17641,[O-][N+](=O)c1ccccc1C1CC(=NN1C(=O)C)c1ccccc1,-1.850731,diverse set
IMG17554,CCOC(=O)c1c(N)n(c2ccc(C)cc2)c2nc3ccccc3nc12,-1.522464,diverse set
IMG17642,CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2\C(=N\O)/CCCc12,0.243974,diverse set
IMG17564,[Br-].O=C(C[n+]1c(C)n(C)c2ccccc12)c1ccc(cc1)[N+](=O)[O-],-0.059955,diverse set
IMG17651,Cc1cccc(c1)C(=O)OC1=C(c2ccccc2)C(=O)c2ccccc12,0.374123,diverse set
IMG17561,Fc1cc(ccc1N1CCOCC1)C(=O)C,0.585597,diverse set
IMG17648,OCCCNS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C,0.009349,diverse set
IMG17560,[O-][N+](=O)c1ccc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1,-1.372281,diverse set
IMG17647,CC(=O)Nc1ccc(cc1)\N=C/c1cccc(c1)[N+](=O)[O-],-0.001187,diverse set
IMG17563,CC1NC(=O)c2[nH]c3ccccc3c2C1,-1.884419,diverse set
IMG17650,C=CC/N=C/c1c(sc2CCCCc12)NC(=O)c1ccccc1,0.101359,diverse set
IMG17562,Brc1ccc(cc1)C1NC(=S)NC(=C1C(=O)Nc1ccccc1)C,-0.058174,diverse set
IMG17649,O=C(OCc1ccccc1)C(=O)OCc1ccccc1,-1.379404,diverse set
IMG17592,Cc1cccc(c1)C(=O)NN=C1CCCCC1,2.128393,diverse set
IMG17679,O=C(Nc1ccc(cc1)Oc1ccccc1)c1ccccc1,3.329269,diverse set
IMG17588,N/N=C(/c1cccc(c1)[N+](=O)[O-])\C12CN3CN(CN(C3)C2)C1,1.654988,diverse set
IMG17589,COc1cc(cc(OC)c1OC)C1N2C(Cc3c1[nH]c1ccccc31)C(=O)N(CC)C2=S,-0.375459,diverse set
IMG17676,COc1ccc(CCN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1OC,-1.275819,diverse set
IMG17590,OP(=O)(Cc1ccccc1)c1ccccc1,1.630502,diverse set
IMG17677,Fc1c(N/N=C/c2c[nH]c3ccccc23)c(F)c(F)c(F)c1F,-0.030274,diverse set
IMG17591,c1ccc(cc1)\C=N/C(\N=C\c1ccccc1)c1ccccc1,-1.737203,diverse set
IMG17678,FC1(OC(F)(F)C(F)(F)C1(F)F)C(F)(F)C(OP(=O)(C)O)c1ccccc1,-0.085183,diverse set
IMG17825,O=P(Oc1ccccc1)(Oc1ccccc1)OC1C=CS(=O)(=O)C1,-1.113169,diverse set
IMG17738,CNC(=S)N/C(=N/c1ccc(C)cc1)/c1ccccc1,-0.855691,diverse set
IMG17826,CC(=O)c1ccc2[nH]c3ccccc3c2c1,0.215629,diverse set
IMG17739,S=C(Nc1ccccc1C)NC(=O)c1ccccc1OC(=O)C,0.053425,diverse set
IMG17625,O=C(N/N=C/c1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1,-0.534547,diverse set
IMG17712,CCOc1ccccc1N1C(=O)C2C3c4ccccc4C(C(=O)C)(C2C1=O)c1ccccc31,-1.157245,diverse set
IMG17624,COc1ccccc1NCC(C)(C)CC=C(C)C,0.006827,diverse set
IMG17711,COc1cccc(c1)C(OP(=O)(C)O)C(F)(F)F,-2.140265,diverse set
IMG17623,CCCNS(=O)(=O)c1ccc(C)cc1,-0.42458,diverse set
IMG17710,O=CNC(Cc1ccccc1)C(=O)O,-1.325534,diverse set
IMG17622,CN(C)CCP(=O)(c1ccccc1)c1ccccc1,0.00089,diverse set
IMG17709,COc1ccccc1C(=O)N/N=C1\C(=O)Nc2ccccc/12,4.419287,diverse set
IMG17621,CCOC(=O)N/N=C(\C)/CC(=O)Nc1ccccc1Cl,1.271515,diverse set
IMG17736,COc1ccc(cc1)C(=O)NC(NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl,1.173421,diverse set
IMG17606,COc1ccc(CC/N=C/c2ccc(cc2)[N+](=O)[O-])cc1OC,-0.074498,diverse set
IMG17737,Brc1ccccc1OCc1nc2ccccc2n1C,4.347015,diverse set
IMG17686,Cl.CN(C)CCNc1ccc(cc1Cl)[N+](=O)[O-],-0.59747,diverse set
IMG17695,CC(CC1OCC(CN2CCCCC2)O1)CC(C)(C)C,-0.098094,diverse set
IMG17809,O=C(c1ccc(cc1)[N+](=O)[O-])c1ccc(C)c(C)c1,-0.67553,diverse set
IMG17722,S=C(Nc1ccc(cc1)C(=O)O)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,-0.838327,diverse set
IMG17810,Nc1nnc(c2ccccc2)c(n1)c1ccccc1,-0.42651,diverse set
IMG17723,CCC(=O)NC(NC(=S)Nc1ccc(cc1)C(=O)O)C(Cl)(Cl)Cl,0.352902,diverse set
IMG17720,CC(=O)Nc1ccccc1NC(=O)c1ccc2ccccc2c1,-0.357948,diverse set
IMG17808,O=P(C1CCCO1)(c1ccccc1)c1ccccc1,-0.249465,diverse set
IMG17721,O=Cc1ccc(o1)c1ccc(cc1)[N+](=O)[O-],1.258753,diverse set
IMG17811,OC1=C(CC2=C(O)CC(C)(C)CC2=O)C(=O)CC(C)(C)C1,1.772226,diverse set
IMG17724,Cc1ccc(cc1)C(=O)NC(NC(=S)Nc1ccc(cc1)C(=O)O)C(Cl)(Cl)Cl,2.546889,diverse set
IMG17844,OCCc1ccc2sc(C)nc2c1,-0.05669,diverse set
IMG17757,S=C(Nc1ccccc1O)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,-0.193814,diverse set
IMG17841,O=C1CNCC(=O)N1CCc1ccccc1,2.328588,diverse set
IMG17754,FCC(=O)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl,2.469126,diverse set
IMG17753,Clc1ccc(cc1)\C=N/c1sc(C)c(n1)c1ccccc1,-0.667219,diverse set
IMG17843,CCC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1,-1.343639,diverse set
IMG17756,O=C(Cc1ccccc1)NC(NC(=S)Nc1cccc(c1)C(=O)O)C(Cl)(Cl)Cl,-0.108334,diverse set
IMG17842,COc1ccccc1NS(=O)(=O)/C=C\c1ccccc1,-1.136766,diverse set
IMG17755,S=C(Nc1ccccc1C(=O)O)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl,-0.235812,diverse set
IMG17815,COP(=O)(OC)C(=O)c1ccccc1,-1.032438,diverse set
IMG17728,[O-]C(=O)c1cccnc1.CC([NH3+])C1CC2CCC1C2,0.021073,diverse set
IMG17814,O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1,1.437875,diverse set
IMG17727,CNC(=S)NC(/N=C(\OC)/c1ccc(C)cc1)C(Cl)(Cl)Cl,2.455176,diverse set
IMG17813,Oc1ccc(cc1)S(=O)(=O)c1ccc(O)c(c1)C12CC3CC(CC(C3)C2)C1,-0.060697,diverse set
IMG17726,CC(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1C,2.946983,diverse set
IMG17812,CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],0.992518,diverse set
IMG17725,CC(=O)NC(NC(=S)Nc1cccc(c1)C(=O)O)C(Cl)(Cl)Cl,-0.378576,diverse set
IMG17816,Cc1ccccc1C(=O)NC(Oc1ccccc1C(=O)N)C(Cl)(Cl)Cl,-0.303781,diverse set
IMG17729,Cc1ccc(cc1)S(=O)(=O)C1CS(=O)(=O)CC1O,-1.041788,diverse set
IMG17785,S=C(Nc1ccccc1)NC(NC(=O)c1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl,3.733073,diverse set
IMG17872,CCCCSC(=S)NC1CCS(=O)(=O)C1,0.213552,diverse set
IMG17873,CC(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1,0.484684,diverse set
IMG17860,O=C(Cc1ccccc1)NC(Sc1ccccc1)C(Cl)(Cl)Cl,-0.906593,diverse set
IMG17773,CCOC(=O)c1c(NC(=O)C)sc(Cl)c1c1ccccc1,-0.27692,diverse set
IMG17859,COc1cc2sc(C)nc2cc1C,-0.115606,diverse set
IMG17772,CC(=O)NC(O)C(=O)c1ccccc1,0.785941,diverse set
IMG17858,O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccn1,0.227205,diverse set
IMG17771,O=C(NC(Sc1ccncn1)C(Cl)(Cl)Cl)c1ccccc1,-0.123174,diverse set
IMG17857,OC(=O)c1cccc(/N=C\c2ccc(cc2)\C=N/c2cccc(c2)C(=O)O)c1,-0.35958,diverse set
IMG17770,OC(=O)C(F)(F)C12OC3C4C5CC(C6C5C3C26)C14,-0.695119,diverse set
IMG17856,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,0.085777,diverse set
IMG17769,O=C(c1ccccc1)C(NC(=O)c1ccccc1)Nc1cc(ccc1Cl)C(F)(F)F,0.082364,diverse set
IMG17597,Br.O=C(Cn1ccc(=NCc2ccccc2)cc1)c1cccc(c1)[N+](=O)[O-],-1.00439,diverse set
IMG17684,CCOC(=O)c1c(/N=C\c2cc(OC)ccc2O)sc(C)c1C,1.253262,diverse set
IMG17741,O=C(Nc1sc(nc1c1ccccc1)c1ccccc1)c1ccccc1,-0.393416,diverse set
IMG17828,O=C(Cc1ccccc1)NC(NC(=S)Nc1cccc(c1)[N+](=O)[O-])C(Cl)(Cl)Cl,0.03814,diverse set
IMG17829,Clc1cccc(c1)NC(=S)NC(NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl,-0.450551,diverse set
IMG17593,CCCCNc1ccc(cc1)C(=O)O,-0.341178,diverse set
IMG17594,[O-][N+](=O)c1cc(ccc1Sc1cscc1)[N+](=O)[O-],-1.574554,diverse set
IMG17681,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccncc1,1.800274,diverse set
IMG17877,CCOP(=O)(OCC)C(NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl,0.198563,diverse set
IMG17790,S=C(Nc1ccccc1C(=O)O)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,0.213403,diverse set
IMG17786,Cc1ccccc1Nc1nc2CCCCc2s1,-0.563931,diverse set
IMG17874,COc1cccc(/C=N\c2ccc(C)cc2)c1OC,-0.455448,diverse set
IMG17787,CCCC(=O)NC(NC(=S)Nc1ccc(C)cc1C)C(Cl)(Cl)Cl,-0.466875,diverse set
IMG17875,O/N=C(/c1ccccc1)\C12CC3CC(CC(C3)C2)C1,0.030274,diverse set
IMG17788,Brc1ccc(cc1)C(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,-0.588417,diverse set
IMG17876,CCCc1ccc(OCC(=O)Nc2ccc(C)c(c2)[N+](=O)[O-])cc1,-0.784457,diverse set
IMG17789,CC(=O)NC(NC(=S)Nc1cc(ccc1Cl)C(F)(F)F)C(Cl)(Cl)Cl,-0.005046,diverse set
IMG17551,COC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)N(C)C,-0.769023,diverse set
IMG17638,C/C(=N\c1ccccc1)/Nc1ccccc1,0.189214,diverse set
IMG17552,CCCCCCC(=O)Nc1ccncc1,-2.291339,diverse set
IMG17639,OCC1OC(C)(OC1CO)C(C)(C)C,-1.825206,diverse set
IMG17549,Oc1ccc2ccccc2c1/C=N\NC(=O)C1CC1(c1ccccc1)c1ccccc1,0.804195,diverse set
IMG17636,O=C(NN=c1c(=O)c2ccccc2c1=O)c1ccncc1,-1.319895,diverse set
IMG17550,O=C(N1CCOCC1)c1cccc(F)c1F,-1.644897,diverse set
IMG17637,O=C(\C=C\C(=O)O)Nc1ccccc1O,0.66618,diverse set
IMG17553,Clc1ccc(cc1)c1cn2cc(C)ccc2n1,-0.770804,diverse set
IMG17640,Oc1ccc(cc1)\C=N/c1cccc2ccccc12,1.790777,diverse set
IMG17544,O=C1CC(=O)N(C)c2ccccc2N1C,-0.238929,diverse set
IMG17545,C/C=C/c1ccc(OC)c(OC(=O)C)c1,-0.293838,diverse set
IMG17632,CCCCNS(=O)(=O)c1ccccc1,0.173483,diverse set
IMG17546,COc1ccc(cc1)P(=O)(CC(=O)O)c1ccc(OC)cc1,0.192478,diverse set
IMG17633,O=C(/C=C\c1ccccc1)Nc1ccc2ccccc2c1,0.507241,diverse set
IMG17547,Cn1n(c2ccccc2)c(=O)c(/N=C\c2ccco2)c1C,0.167992,diverse set
IMG17634,CC(=O)Oc1ccc(cc1)N1C(=O)C2C3c4ccccc4C(C(=O)C)(C2C1=O)c1ccccc31,-0.915349,diverse set
IMG17548,COc1ccc(cc1)NC(=S)NC(=O)c1ccccc1,-0.221417,diverse set
IMG17635,O/N=C1\CCCc2c/1[nH]c1ccc(cc21)C1CCCCC1,-1.907866,diverse set
IMG18027,C1CCCC(=NNc2ccccc2)CCC1,0.00579,diverse set
IMG18026,Oc1ccc(cc1)/C=C1\SC(=S)N(Cc2ccccc2)C/1=O,-0.128779,diverse set
IMG17939,[O-][N+](=O)c1ccccc1C(=O)NC(N1CCCCC1)C(Cl)(Cl)Cl,-1.089672,diverse set
IMG17932,COC(=O)c1ccccc1NC(=S)NC(NC(=O)C)C(Cl)(Cl)Cl,-0.95764,diverse set
IMG18019,O=C(N/N=C\c1c[nH]c2ccccc12)c1cccs1,5.245058,diverse set
IMG17931,O/N=C(\c1ccc(OCC(C)C)cc1)/c1ccccc1,-0.64461,diverse set
IMG18018,Cc1ccc(cc1)NC(=S)NC(NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl,0.970436,diverse set
IMG17930,O=C(COc1ccc(Br)cc1Br)Nc1ccc(Cl)cc1,3.726301,diverse set
IMG18017,COc1ccc(/C=N\NC(=O)CSCc2ccccc2Br)cc1,1.315634,diverse set
IMG17929,Oc1ccc(cc1)C1(c2ccc(O)cc2)c2ccccc2C(=O)N1c1ccccc1,1.759016,diverse set
IMG18071,[Na+].[O-]C(=O)CC(=O)NN=C1CCCCC1,1.214591,diverse set
IMG17933,Fc1c(CSc2nc3ccccc3[nH]2)c(F)c(F)c(F)c1F,1.038954,diverse set
IMG18020,CCCCCc1cc(O)c2c(C)cc(=O)oc2c1,-0.612621,diverse set
IMG18068,CCC1CN(C)CCC1(O)c1ccccc1,-0.59257,diverse set
IMG17980,O=C1CC(C)(C)CC(=O)C1C(C1=C(O)CC(C)(C)CC1=O)c1c2ccccc2cc2ccccc12,0.250303,diverse set
IMG18067,CC(=O)CS(=O)(=O)c1ccccc1,0.963859,diverse set
IMG17979,Brc1ccc(/C=N\OC(=O)c2ccccc2C)cc1,-0.377437,diverse set
IMG18066,O=C1N(CNc2ccccc2)C(=O)C2(C)CCC1C2(C)C,-0.300449,diverse set
IMG17978,Brc1ccc(cc1)N1C(=O)CSC1=O,-0.168667,diverse set
IMG18170,O=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccccc1,0.379082,diverse set
IMG18082,OCC/C(=C/c1ccccc1)/C(=O)NN,-1.301981,diverse set
IMG18169,Nc1ccc(cc1)C(=O)N/N=C/c1ccccc1,4.050912,diverse set
IMG18214,OCC(O)C(O)C(O)CNc1ccc(C)c(C)c1,-0.11895,diverse set
IMG18126,Clc1ccccc1/C=N\NC(=O)C1CC21CCC2,1.859988,diverse set
IMG18213,CC(=O)N(C)c1ccc(cc1)\N=C/c1cc2OCOc2cc1[N+](=O)[O-],0.185681,diverse set
IMG17964,Cc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1,-0.875147,diverse set
IMG18051,COc1ccc(cc1)NC(=S)NC(NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl,-0.577701,diverse set
IMG17965,CC(C)CC(=O)NC(NC(=S)Nc1cc(C)ccc1C)C(Cl)(Cl)Cl,-0.602577,diverse set
IMG18052,C=CCOC(=O)C1CC=CCC1C(=O)Nc1cccc2ccccc12,0.036922,diverse set
IMG17962,Cc1ccc(cc1)NC(=O)c1ccc(o1)[N+](=O)[O-],0.064479,diverse set
IMG17963,CCC(=O)NC(NC(=S)Nc1sc2CCCCc2c1C(=O)N)C(Cl)(Cl)Cl,-1.042635,diverse set
IMG18050,O=C(CSCc1ccccc1C)N/N=C/c1cccs1,-0.818103,diverse set
IMG17966,NC(=O)COc1cc(C)ccc1C(C)C,-0.509183,diverse set
IMG18053,CCCCN1C(=S)S/C(=C/c2ccc3OCOc3c2)/C1=O,-0.550358,diverse set
IMG18241,O=C(Nc1ccc(cc1)N(C)C(=O)C)Nc1ccc(Cl)cc1,0.656512,diverse set
IMG18154,O=C(N/N=C/c1ccc(C)o1)COc1ccc2ccccc2c1,-0.086317,diverse set
IMG18242,O=C(/C=C\c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F,0.513901,diverse set
IMG18155,COc1ccc(O)c(/C=N\NC(=O)c2ccccc2OCc2cccc(Br)c2)c1,-0.441487,diverse set
IMG18243,c1ccc(cc1)C#Cc1ccc(cc1)\C=N/c1nccs1,0.60701,diverse set
IMG18156,Brc1cccc(c1)C(=O)n1nnc2ccccc12,-0.545747,diverse set
IMG18244,O=C(Nc1ccc(C)cc1)Nc1ccc(Cl)cc1,3.14978,diverse set
IMG18157,Brc1ccc(cc1)OC(C)C(=O)N/N=C/c1ccccc1,0.410785,diverse set
IMG18245,Brc1ccc(cc1)C(=O)N/N=C/c1c(C)[nH]c2ccccc12,-0.39924,diverse set
IMG18158,COc1ccc(\C=N\NC(=O)C(O)c2ccc(Br)cc2)cc1,-0.593034,diverse set
IMG18201,Cc1ccsc1\C=N/c1cccc2c(=O)[nH][nH]c(=O)c12,1.705045,diverse set
IMG18114,O=C(N/N=C/c1ccccc1)COc1cc(ccc1C)C(C)C,-0.684749,diverse set
IMG18110,Clc1cccc(c1)OC(C)C(=O)N/N=C/c1ccccc1,-1.349232,diverse set
IMG18198,CC(C)CC1OC2c3ccccc3OC(C)(C)C2C1,-0.017013,diverse set
IMG18111,COc1ccc(O)c(/C=N\NC(=O)COc2ccccc2C)c1,0.052398,diverse set
IMG18199,COc1ccc(/C=N\c2ccc(cc2)c2nc3ccc(C)cc3s2)cc1,6.810495,diverse set
IMG18112,CCCCNC(=O)c1ccc(Cl)cc1,0.240938,diverse set
IMG18200,CCN(CC)c1ccc(cc1)NC(=O)Nc1ccc(Cl)cc1,2.033266,diverse set
IMG18070,Cc1ccc(cc1)C(=O)OCC(=O)c1ccc(Cl)cc1,0.055222,diverse set
IMG17983,Cc1ccc(cc1)S(=O)(=O)Nc1cccc2ccccc12,1.583129,diverse set
IMG18015,O=C(Oc1cccc(OC(=O)c2ccco2)c1C)c1ccco1,-0.055222,diverse set
IMG17928,COc1ccccc1C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,-1.016115,diverse set
IMG18016,CCOC(=O)N/N=C(\C)/c1ccc(Br)cc1,-0.359852,diverse set
IMG17938,COc1ccccc1NC1SC(=O)N(c2cccc(C)c2)C1=O,-0.420185,diverse set
IMG18025,[O-][N+](=O)c1ccccc1Oc1ccccc1,-1.104791,diverse set
IMG17937,Brc1ccc(cc1)C(=O)NN=C1CCCCC1,-0.294766,diverse set
IMG18024,CN(C)/C=N/C(=O)CN1CCCC1=O,-0.19097,diverse set
IMG17936,O=C(\C=C/c1ccco1)NC(=S)Nc1c(C)cc(C)cc1[N+](=O)[O-],-0.958498,diverse set
IMG18023,Cc1ccc(cc1)S(=O)(=O)O\N=C1\CCOc2ccccc/12,-0.684141,diverse set
IMG17935,Cc1ccc(cn1)CCS(=O)(=O)c1ccc(cc1)C(C)(C)C,-1.586238,diverse set
IMG18022,COC(=O)C1(C)CCC(C(=O)Nc2ccccc2)C1(C)C,-0.04525,diverse set
IMG17934,CCCC1(CCCCC1)NC(=O)C=C,0.232932,diverse set
IMG18021,Cc1cccc(c1)C(=O)Oc1cccc2cccnc12,0.829362,diverse set
IMG17981,O=C(CCc1ccccc1)N/N=C(\C)/C1CC1,-0.110765,diverse set
IMG18094,Clc1ccc(cc1)C(=O)\C=C(\O)/C(=O)NCc1ccccc1,-0.659944,diverse set
IMG18182,OCN1C(=O)c2cc(F)ccc2C1=O,-0.078526,diverse set
IMG18095,CC(=O)N(C(=O)C)c1cccc(c1)C(=O)c1cccc(c1)N(C(=O)C)C(=O)C,1.014542,diverse set
IMG18183,Clc1ccc(/C=N\NC(=O)C2CC2c2ccccc2)cc1,-0.862924,diverse set
IMG18096,Clc1ccc(cc1)C(=O)CNc1ccc2ccccc2c1,0.88923,diverse set
IMG18184,OC(=O)C1C(C)C=CC(C)C1C(=O)O,1.362099,diverse set
IMG18097,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccccc1,-0.3022,diverse set
IMG18185,COc1cc(/C=N\NC(=O)C2CC2c2ccccc2)cc(OC)c1OC,-0.542781,diverse set
IMG18098,COc1cccc(/C=N\NC(=O)CSCc2cccc(Br)c2)c1,0.962394,diverse set
IMG17982,O=C(COc1ccccc1)NN=C1CCCC1,0.203016,diverse set
IMG18069,Brc1ccccc1C1OCC2(CO1)COC(OC2)c1ccccc1Br,-1.35999,diverse set
IMG18217,CCOC(=O)CC(C)(O)c1ccccc1,-0.83626,diverse set
IMG18130,CCC/C(=N\NC(=O)CN1CCOCC1)/c1ccc(OC)cc1,1.598641,diverse set
IMG18216,COc1cc(\C=N/c2cccc(c2)[N+](=O)[O-])cc(OC)c1OC,-0.133283,diverse set
IMG18129,Cc1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1,1.326071,diverse set
IMG18215,Cl.COc1ccc(/C=C\C2=CCN(C)CC2)cc1,-1.252084,diverse set
IMG18128,O=C(\C=C/c1ccccc1)Nc1cccc(\C=C/C(=O)c2ccccc2)c1,2.768983,diverse set
IMG18127,CCOC(=O)C(=O)N/N=C/c1ccccc1,-1.394303,diverse set
IMG18218,Brc1ccc(/C=N\NC(=O)C2CC2c2ccccc2)s1,-1.13074,diverse set
IMG18131,Clc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2cccc(c2)C(F)(F)F)C1=O,7.255235,diverse set
IMG18065,S=C1O/C(=C/c2cccc(c2)[N+](=O)[O-])/C(=O)N1C,-0.889837,diverse set
IMG17922,Brc1ccc(cc1)N/N=C1\C(=NNC/1=O)C,0.234111,diverse set
IMG18009,CCCc1cc(O)c2c(C)cc(=O)oc2c1,1.071336,diverse set
IMG17920,OCCOc1ccc(cc1)\C(=N\O)/C,-1.010253,diverse set
IMG18007,COc1cccc(c1)C(=O)NC(NC(=S)Nc1cccc2ccccc12)C(Cl)(Cl)Cl,1.043993,diverse set
IMG17921,CC(=O)NC(NC(=S)Nc1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl,0.872717,diverse set
IMG18008,O=C(N/N=C1/C(=O)Nc2ccccc\12)c1ccccc1C,0.341016,diverse set
IMG17918,O=C(N/N=C/c1ccccc1)c1cc2ccccc2n1C,4.321373,diverse set
IMG17919,O=C(COc1ccc(Br)cc1Br)Nc1ccc(C)cc1,6.435059,diverse set
IMG18006,O=C(N/N=C/c1ccc(Br)cc1)CSCc1ccccc1Br,-1.099608,diverse set
IMG18190,O=C(N/N=C/c1sccc1C)c1ccccc1I,0.429049,diverse set
IMG18103,Fc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(C)cc1C,-0.057545,diverse set
IMG18187,C1CCC2(CC1)OCC1(CO2)COC2(CCCCC2)OC1,-0.121809,diverse set
IMG18100,O=C(N/N=C/c1ccc(C)o1)COc1ccccc1C,-0.052398,diverse set
IMG18186,CCOc1ccc(cc1)\N=C/c1cc(Br)c(OC)cc1OC,0.020802,diverse set
IMG18099,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])c1ccccc1OCc1ccccc1,0.595572,diverse set
IMG18189,O=C(NNC(=O)C1C2CCCCC12)Nc1ccc(Cl)cc1,-0.26753,diverse set
IMG18102,COc1ccc(/C=N\NC(=O)C(C)Oc2ccc3ccccc3c2)cc1,0.067874,diverse set
IMG18188,Oc1ccc(/C=N\c2ccc(cc2)c2nc3ccc(C)cc3s2)cc1,3.192099,diverse set
IMG18101,OC(=O)C1CC=CCC1C(=O)OC(C)C(=C(Cl)Cl)Cl,-0.303058,diverse set
IMG18231,O=C(CC(O)(c1ccccc1)C(F)(F)F)C(C)(C)C,0.247336,diverse set
IMG18144,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])COc1ccc(C)cc1,-0.708053,diverse set
IMG18230,CN(C(=O)C)c1ccc(cc1)NC(=O)C(F)(F)F,-0.342053,diverse set
IMG18143,C=CCc1cccc(/C=N\NC(=O)COc2ccc3ccccc3c2)c1O,0.086317,diverse set
IMG18233,Clc1ccc(cc1)NC(=O)N1CCc2ccccc12,1.126415,diverse set
IMG18146,COc1cccc(/C=N\NC(=O)C(C)Oc2cccc3ccccc23)c1,1.16902,diverse set
IMG18232,Cc1cc(ccc1/N=C\c1ccc(cc1)C#Cc1ccccc1)[N+](=O)[O-],-1.709156,diverse set
IMG18145,COc1ccccc1NC(=O)c1cccc(Br)c1,0.505287,diverse set
IMG18234,CCOC(=O)c1ccc(\N=C/c2ccc(C)s2)cc1,-1.251405,diverse set
IMG18147,Clc1ccc(cc1)OC(C)C(=O)N/N=C\c1cccc(Br)c1,1.3364,diverse set
IMG18159,Brc1ccc(cc1)C(=O)N/N=C/c1cccc2ccccc12,1.372679,diverse set
IMG18246,Cc1ccc(/N=C\c2cc3OCOc3cc2[N+](=O)[O-])c(C)c1,0.283972,diverse set
IMG18247,CCCNC(=O)Nc1ccc(cc1)C(=O)O,-0.313459,diverse set
IMG18115,O=C(ON=C1CCCCC1)c1ccc(cc1)[N+](=O)[O-],-0.622236,diverse set
IMG18203,OC(=O)CCCCC1SCC2NC(=O)NC12,-1.283573,diverse set
IMG17952,CC(=O)NC(NC(=S)Nc1c(C)n(C)n(c2ccccc2)c1=O)C(Cl)(Cl)Cl,-0.384479,diverse set
IMG18039,O=C(N/N=C/c1cccc2ccccc12)CSCc1ccccc1Br,1.596854,diverse set
IMG17951,COc1cc(ccc1NC(=O)C)Cc1ccc(NC(=O)C)c(OC)c1,-1.180564,diverse set
IMG17954,CC(C)CC(=O)NC(NC(=S)Nc1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl,-0.530021,diverse set
IMG18041,COc1ccc(/C=N\NC(=O)C2C3CCCCC23)cc1,-0.036922,diverse set
IMG17953,S=C(Nc1cccc(c1)[N+](=O)[O-])NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl,-0.656191,diverse set
IMG18040,Cc1ccc(NC(=S)NC(NC(=O)Cc2cccc3ccccc23)C(Cl)(Cl)Cl)c(C)c1,-0.651544,diverse set
IMG17955,CCOC(=O)/C(=N\Nc1ccccc1Br)\c1csc(N)n1,1.027373,diverse set
IMG18042,CCCCN1C(=S)S/C(=C/c2cccc(O)c2)/C1=O,0.546998,diverse set
IMG18175,COc1cc(OC)c(Br)cc1/C=N\c1ccc(cc1)N(C)C(=O)C,-0.449708,diverse set
IMG17967,Cl.CN(C)CCOC(c1ccccc1)c1ccc(Cl)cc1,0.587995,diverse set
IMG18054,Nc1c(=O)oc2ccccc2c1NCCc1ccccc1,0.452425,diverse set
IMG17968,Cc1ccc(cc1)S(=O)(=O)O/N=C/c1ccc(Br)cc1,0.086425,diverse set
IMG18055,Clc1ccc(cc1)N(CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)C,0.017013,diverse set
IMG17969,O=C1CN(C(=O)CN1C(=O)c1ccccc1)C(=O)c1ccccc1,0.274965,diverse set
IMG18056,O=C1CCS(=O)(=O)c2ccccc12,0.549322,diverse set
IMG17970,O=C(NNC(=O)CCC(=O)O)CCc1ccccc1,-0.232503,diverse set
IMG18057,COc1ccc(cc1)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,0.164092,diverse set
IMG17971,O=C(COc1ccccc1)NN=C1CCCCC1,-0.065122,diverse set
IMG18058,[Na+].CN(C)c1ccc(/C=N\Nc2ccc(cc2)S(=O)(=O)[O-])cc1,1.299872,diverse set
IMG17927,CCOc1ccc(cc1)NC1SC(=O)N(c2ccc(C)cc2)C1=O,-1.225028,diverse set
IMG18014,Clc1ccc(/C=N\OC(=O)c2ccccc2)c(Cl)c1,-1.324033,diverse set
IMG17923,Brc1ccc(/C=N\OC(=O)c2ccccc2Br)cc1,0.160089,diverse set
IMG18010,[O-][N+](=O)c1ccc(cc1)c1cnc2ccccc2n1,6.319719,diverse set
IMG17924,O=c1sc2ccccc2c(O)c1C(c1ccccc1)c1c(=O)sc2ccccc2c1O,-1.219881,diverse set
IMG18011,CN1CCc2[nH]c3ccc(C)cc3c2C1,0.028308,diverse set
IMG17925,O=C(/C=C\c1ccco1)NC(=S)N1CCCCCC1,-0.884941,diverse set
IMG18012,Clc1cc(Cl)c(c(Cl)c1)N1N=C(N)CC1=O,-1.488984,diverse set
IMG17926,O=C(CCc1ccccc1)NNC(=O)c1ccccc1,-1.099608,diverse set
IMG18013,[I-].CCOC(=O)CSc1cn2CCCc2[n+]1C,-1.581413,diverse set
IMG17947,S=C(NC(=O)\C=C/c1ccco1)Nc1cccc(c1)[N+](=O)[O-],0.731392,diverse set
IMG18034,O=C(Nc1ccccc1C)c1ccc2c(c1)C(=O)N(C2=O)c1ccccc1C,-2.06865,diverse set
IMG17948,Brc1ccc(cc1)C(=O)N/N=C/c1ccco1,-0.068875,diverse set
IMG18035,CCOC(=O)c1c(C)n(C)c2ccc(cc12)OS(=O)(=O)c1ccc(C)cc1,-0.40428,diverse set
IMG18049,CC(=O)N/N=C(\C)/c1cc(C)c(C)cc1C,-0.00579,diverse set
IMG18048,COC(=O)c1ccc(cc1)C(=O)OCC(=O)c1ccc(Br)cc1,-0.43316,diverse set
IMG17961,Clc1ccc(cc1)S(=O)(=O)Nc1ccc(O)c(Br)c1,0.948347,diverse set
IMG18032,[O-][N+](=O)c1c(=O)oc2ccccc2c1N1CCCC1,-1.287148,diverse set
IMG18174,COc1cc(\C=N/c2ccc(cc2Br)[N+](=O)[O-])cc(OC)c1OC,0.304309,diverse set
IMG18087,COc1ccccc1/C=N\NC(=O)CSCc1cccc(Br)c1,-0.240116,diverse set
IMG18173,OC(=O)C1CC(=C(C)CC1C(=O)O)C,-1.450811,diverse set
IMG18086,O=C(N/N=C/c1ccccc1Br)CN1CCCCC1,-0.04071,diverse set
IMG18172,Clc1ccc(cc1)\C=N/N1C(=O)c2ccccc2C1=O,-1.479834,diverse set
IMG18085,SC1=NC2(CCCCC2)NN1c1ccccc1,-0.02048,diverse set
IMG18171,Clc1ccc(cc1)\C=C(\C)/[N+](=O)[O-],-0.841836,diverse set
IMG18084,S=C(Cc1ccc(cc1)CC(=S)N1CCOCC1)N1CCOCC1,-0.187968,diverse set
IMG18083,Clc1ccc(cc1)c1n[nH]c(c1)C(=O)Nc1ccccc1,1.651146,diverse set
IMG18192,O/N=C1/CC(O)(Oc2ccccc\12)C(F)(F)F,1.39323,diverse set
IMG18104,Brc1ccc(cc1)C(=O)ON=C1CCCC1,-1.019832,diverse set
IMG18191,O=C(CCCC(=O)Oc1ccccc1F)Nc1ccc(I)cc1,-0.058939,diverse set
IMG18236,CNC(=O)Nc1ccc(cc1)C(=O)NC,-0.872824,diverse set
IMG18148,O=C(N/N=C/c1ccc(cc1)C(C)C)C1C2CCCCC12,-0.211487,diverse set
IMG18235,[O-][N+](=O)c1cc2OCOc2cc1/C=N\c1ccc(cc1)Oc1ccccc1,-0.128994,diverse set
IMG18005,COc1cccc(/C=N\Nc2ccc(cc2)[N+](=O)[O-])c1,1.987694,diverse set
IMG18004,CCCCN1C(=S)S/C(=C/c2ccc(OC)cc2)/C1=O,-0.635675,diverse set
IMG17917,CCCC(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,-1.010968,diverse set
IMG18207,Brc1ccc(s1)C(C1C(=O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O,-1.322961,diverse set
IMG18120,Clc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2cccc(c2)C(F)(F)F)C1=O,-1.135386,diverse set
IMG18205,Clc1ccc(/C=N\NC(=O)C2CC32CCC3)cc1,1.138496,diverse set
IMG18118,Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N)cc1,5.525849,diverse set
IMG18206,CN1C2C=CC(C1=O)C1C(=O)N(c3ccccc3)C(=O)C21,-1.614081,diverse set
IMG18119,[O-][N+](=O)c1ccccc1NC(=O)C1CC1(c1ccccc1)c1ccccc1,1.552819,diverse set
IMG18116,O=C(/C=C1\NCCOC/1=O)c1ccccc1,-1.293724,diverse set
IMG18204,N=C(N/N=C/c1ccccc1)SC1CC(=O)N(c2ccccc2)C1=O,-2.469106,diverse set
IMG18117,O=C(\C=C/c1ccccc1)Nc1ccc(cc1)\C=C/C(=O)c1ccccc1,-0.644038,diverse set
IMG18223,Cc1ccc(/C=N\c2ccc(cc2)Oc2ccccc2)s1,-0.30531,diverse set
IMG18136,O=C(N/N=C/c1cc(Br)cc(Br)c1O)COc1cccc(C)c1,0.818496,diverse set
IMG18221,O=C(Nc1ccc(cc1)Oc1ccccc1)c1ccccc1C(=O)O,-0.61666,diverse set
IMG18134,OCCCNC(=O)c1ccc(Cl)cc1,-0.451817,diverse set
IMG18222,CCOc1ccc(cc1)NC(=O)Nc1ccc(Cl)cc1,0.022911,diverse set
IMG18135,CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccccc1O,-0.080885,diverse set
IMG18219,Oc1ccc(cc1)\C=N/c1ccc(cc1)N(C)C(=O)C,-0.567157,diverse set
IMG18132,Clc1cccc(c1)OC(C)C(=O)N/N=C/c1ccccc1O,0.886013,diverse set
IMG18220,O=C(/C=C\c1ccccc1)CC(O)(c1ccccc1)C(F)(F)F,-1.002568,diverse set
IMG18133,O=C(N/N=C/c1ccccc1)COc1ccc(C)cc1,0.091643,diverse set
IMG18197,COc1cc(OC)c(Br)cc1/C=N\NC(=O)C1C2CCCCC12,-0.020802,diverse set
IMG18237,Cl.COc1ccc(cc1)C(=O)OCCN1CCCCC1,-0.760415,diverse set
IMG18150,COc1ccc(cc1)NC(=O)CSCc1cccc(Br)c1,-1.277747,diverse set
IMG18149,CCC(=O)Oc1ccc(cc1)NC(=O)CCC(=O)O,-0.902633,diverse set
IMG18239,CC(O)C#CC1(C)CCCC(C)(C)O1,-1.07659,diverse set
IMG18152,COc1ccc(OC)c(c1)/C=C1\N=C(OC/1=O)c1ccccc1,0.04071,diverse set
IMG18238,OCc1cccc(\N=C/c2cc(OC)c(OC)c(OC)c2)c1,-1.252013,diverse set
IMG18151,O=C(Nc1ccccc1C(=O)N)c1ccc2ccccc2c1,4.01374,diverse set
IMG18059,Brc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)NC(=O)c1ccccc1,-0.505716,diverse set
IMG18240,Brc1ccc(/C=N\NC(=O)c2ccccc2I)s1,0.09293,diverse set
IMG18153,Clc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2ncccn2)C1=O,-0.597895,diverse set
IMG17972,CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c1ccc(Cl)cc1,-0.149009,diverse set
IMG18060,O=C(N/N=C/c1cccc(Br)c1)CC(=O)N/N=C/c1cccc(Br)c1,-0.078347,diverse set
IMG18113,CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccccc1,-0.998529,diverse set
IMG17957,CC(C)c1ccc(cc1)S(=O)(=O)N,-0.426619,diverse set
IMG18044,Brc1ccc(C)c(c1)N(CN1C(=O)c2ccccc2C1=O)C(=O)C,0.96797,diverse set
IMG17956,Cl.CN(C)CCOC(c1ccccc1)c1ccccc1C,1.099751,diverse set
IMG18043,[O-][N+](=O)c1c(=O)oc2ccccc2c1N1CCOCC1,-0.792619,diverse set
IMG17959,Brc1ccc(cc1)C(=O)NN=C1CCCC1,0.864854,diverse set
IMG18046,Brc1cc2occ(C(=O)c3ccccc3)c2c(Br)c1O,-0.495351,diverse set
IMG18176,Cc1ccc(cc1/N=C\c1ccc(cc1)C#Cc1ccccc1)[N+](=O)[O-],-0.885119,diverse set
IMG18045,CCn1c(C)nc2cc(Cl)ccc12,-0.549322,diverse set
IMG18037,O=c1cc(C)c(C(=O)OCC(=O)c2ccccc2)c(C)o1,1.268311,diverse set
IMG17950,CCOP(=O)(OCC)C(\N=C\c1ccccc1)C(F)(F)F,0.161019,diverse set
IMG17960,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(F)cc1,0.739434,diverse set
IMG18179,O=C(N/N=C/c1sccc1C)C1C2CCCCC12,2.593739,diverse set
IMG18092,Fc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(c2cccc(Cl)c2)C1=O,0.057545,diverse set
IMG17911,CN(C)c1nc(nc(n1)N(C)C)N(C)C,-0.199942,diverse set
IMG17998,Clc1ccc(/C=C2\OC(=S)N(C)C/2=O)c(Cl)c1,0.344483,diverse set
IMG17908,O=C(COc1ccc(cc1C)[N+](=O)[O-])Nc1ccc(C)cc1Br,2.487406,diverse set
IMG17995,COc1ccccc1/C=N\NC(=O)CSCc1ccccc1Br,1.540738,diverse set
IMG17907,CN(C)c1ccc(/C=N\CCCN2CCOCC2)cc1,-0.06548,diverse set
IMG17910,CC(=O)NC(NC(=S)Nc1cccc(c1)[N+](=O)[O-])C(Cl)(Cl)Cl,-0.878936,diverse set
IMG17997,Oc1ccc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)c(O)c1,-0.239437,diverse set
IMG17909,CC(C)CNC(=O)c1ccc(Br)o1,2.508494,diverse set
IMG17996,Fc1ccc(cc1)NC(=S)NC(NC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,-0.26846,diverse set
IMG17993,O=c1cc(Nc2ccccc2)c2ccccc2o1,-0.781074,diverse set
IMG17906,Brc1ccc(cc1)C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl,-0.863567,diverse set
IMG17994,CCOC(=O)N/N=C/c1c[nH]c2ccccc12,-0.207305,diverse set
IMG17916,O=C1SC(Nc2ccccc2C(=O)O)C(=O)N1c1ccccc1,0.244119,diverse set
IMG18003,OC(C/N=C/c1ccc(cc1)N(C)C)C/N=C/c1ccc(cc1)N(C)C,-1.611687,diverse set
IMG17913,[Na+].Brc1ccc(cc1)C(CC(=O)C)c1c(=O)oc2ccccc2c1[O-],-0.482734,diverse set
IMG18000,CCCCOC(=O)c1ccccc1N1C(=O)c2ccc(Br)cc2C1=O,0.911855,diverse set
IMG17912,Fc1ccc(cc1)C(=O)O/N=C/c1ccc(Br)cc1,-1.152364,diverse set
IMG17999,Cl.Cl.O=C(CN1CCN(CC1)Cc1ccccc1)Nc1c(C)cc(C)cc1C,0.468866,diverse set
IMG17915,Brc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1,0.369538,diverse set
IMG18002,O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(cc1)NC(=O)C,0.326934,diverse set
IMG17914,[O-][N+](=O)c1ccccc1/C=N\Nc1ccc2nn(nc2c1)c1ccccc1,-0.879794,diverse set
IMG18001,O=C1c2cc(ccc2C(=O)N1c1cccc2ccccc12)[N+](=O)[O-],-1.044637,diverse set
IMG17944,CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1,1.118444,diverse set
IMG18031,CCCCCCc1cc(O)c2c(C)cc(=O)oc2c1,1.370069,diverse set
IMG17940,CC(=O)Nc1ccc(cc1)C1(NC(=O)c2ccccc12)c1ccc(cc1)NC(=O)C,-1.675093,diverse set
IMG17941,CC(C)CC(=O)NC(NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl,-0.293408,diverse set
IMG18028,O=C(CSCc1ccccc1Br)N/N=C/c1ccc2OCOc2c1,0.370325,diverse set
IMG17942,COc1ccc(cc1)C(=O)NC(NC(=S)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl,0.02048,diverse set
IMG18029,Cc1cccc(c1)NC(=S)NC(NC(=O)Cc1cccc2ccccc12)C(Cl)(Cl)Cl,2.221127,diverse set
IMG17943,CC(C)CC(=O)NC(NC(=S)Nc1cccc(c1)[N+](=O)[O-])C(Cl)(Cl)Cl,-0.14615,diverse set
IMG18030,O=C(N/N=C1\C(=O)Nc2ccccc/12)c1cccs1,6.349349,diverse set
IMG18177,Oc1ccc(/C=N\c2ccc(cc2)c2nc3ccc(C)cc3s2)c(O)c1,5.795988,diverse set
IMG18090,NC(=O)N/N=C/c1cccc(CC=C)c1O,-0.627168,diverse set
IMG18178,O=C(NNC(=O)c1ccccc1C)Nc1ccc(Cl)cc1,1.165159,diverse set
IMG18091,COc1cccc(/C=N\NC(=O)COc2cccc(Cl)c2)c1,-0.402636,diverse set
IMG17977,Cc1oc(=O)c2c(scc2c2ccccc2)n1,0.198155,diverse set
IMG18064,CCCCN1C(=S)S/C(=C/c2ccc(O)c(OC)c2)/C1=O,-0.86782,diverse set
IMG17976,CC(C)CC(=O)NC(NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl,-0.62724,diverse set
IMG18063,COc1ccc(cc1)C(=O)Cc1ccc(OC)c(OC)c1,0.15866,diverse set
IMG17975,COc1ccccc1NC(=S)NC(NC(=O)C)C(Cl)(Cl)Cl,-0.75341,diverse set
IMG18062,COc1cc(ccc1OC)CC(=O)NC(NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl,-0.602363,diverse set
IMG17974,FCC(=O)NC(Nc1c(C)n(C)n(c2ccccc2)c1=O)C(Cl)(Cl)Cl,-0.481697,diverse set
IMG18061,O=C(CSCc1ccc(cc1)[N+](=O)[O-])N/N=C/c1ccc(N(C)C)c(Br)c1,1.792435,diverse set
IMG17973,Clc1ccc(cc1)NC(=O)c1ccc(o1)[N+](=O)[O-],2.089417,diverse set
IMG18088,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])COc1ccc(cc1)C(C)C,-0.606938,diverse set
IMG17958,CCN(CC)C(=S)NC(=O)/C=C\c1ccc(F)cc1,-1.116479,diverse set
IMG18089,COc1ccc(/C=N\NC(=O)COc2ccccc2C)cc1,0.209092,diverse set
IMG18038,CCCCC\C(=N\Nc1ccccc1)\C,1.402881,diverse set
IMG18047,COc1ccc(/C=N\NC(=N)N)cc1,0.786828,diverse set
IMG18161,O=C(N/N=C/c1cccc2ccccc12)COc1ccccc1,0.026128,diverse set
IMG18074,Brc1cccc(c1)/C=C1\SC(=NC/1=O)N1CCOCC1,-0.124919,diverse set
IMG18162,Cc1ccc2[nH]c(nc2c1)C(F)OC(F)(F)F,-1.11605,diverse set
IMG18075,Clc1ccc(OCc2nc3ccccc3[nH]2)c(Cl)c1,2.782851,diverse set
IMG18072,Clc1ccc(cc1)C(=O)\C=C1\NCCNC/1=O,0.668307,diverse set
IMG18160,CCOc1ccc(/C=C\[N+](=O)[O-])cc1,0.078526,diverse set
IMG18073,O=C1C(=O)c2ccccc2N1CNc1ccccn1,-0.146007,diverse set
IMG18163,CCOC(=O)c1ccc(\N=C/c2cc(OC)c(OC)c(OC)c2)cc1,-0.09293,diverse set
IMG18076,O=C(N/N=C/c1cccc2ccccc12)CSCc1cccc(Br)c1,-0.198155,diverse set
IMG18196,COc1ccc(cc1)\N=C/c1ccc2c(c1)c1ccccc1n2CC,-2.633985,diverse set
IMG18109,O=C(CSCc1cccc(Br)c1)N/N=C/c1ccco1,-1.12881,diverse set
IMG18193,OC(=O)CN1C(=O)c2cc(Br)ccc2C1=O,-1.291329,diverse set
IMG18106,O=C(Nc1cccc(c1)C(=O)/C=C\c1ccccc1)c1ccc2C(=O)N(c3ccccc3)C(=O)c2c1,-1.515862,diverse set
IMG18105,O=C1C(=CC(c2ccccc2)N1c1ccccc1)Nc1ccccc1,1.787252,diverse set
IMG18195,Cc1ccc(cc1)S(=O)(=O)N\N=C(\C)/c1ccccc1,-1.753905,diverse set
IMG18108,O=C(N/N=C/c1ccc(cc1)OCc1ccccc1)c1ccccc1Br,-0.929404,diverse set
IMG18194,Clc1ccc(/C=N\NC(=O)C2C3CCCCC23)cc1,-0.026128,diverse set
IMG18107,CCCCC1(C)NN(c2ccccc2)C(=N1)S,0.554826,diverse set
IMG18167,CC(=O)N(C)c1ccc(\N=C/c2ccc(cc2)[N+](=O)[O-])cc1,-1.281679,diverse set
IMG18080,COc1cccc(/C=N\NC(=O)COc2ccc3ccccc3c2)c1,-0.067874,diverse set
IMG18166,O=C(NNC(=O)Nc1ccccc1)Nc1ccc(Cl)cc1,0.71395,diverse set
IMG18079,O=C(N/N=C/c1cccc(Br)c1)COc1ccc2ccccc2c1,0.000393,diverse set
IMG18165,COc1ccc(NC(=O)c2ccccc2)cc1/N=C\c1ccc(cc1)C#Cc1ccccc1,2.524042,diverse set
IMG18078,CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccccc1Br,1.275853,diverse set
IMG18164,O=C(N/N=C/c1ccc(Br)s1)CCc1ccccc1,-0.700547,diverse set
IMG18077,O=C(N/N=C/c1ccccc1O)COc1ccc(cc1)C(C)C,-0.272177,diverse set
IMG18168,Clc1ccc(\N=C/c2sccc2C)c(c1)C(=O)c1ccccc1,0.1469,diverse set
IMG18081,Clc1ccc(cc1)N1C(=O)C=C(N2CCN(CC2)Cc2ccccc2)C1=O,-0.632494,diverse set
IMG18137,O=C(N/N=C/c1ccc(cc1)C(C)C)c1ccccc1O,0.149009,diverse set
IMG18224,Clc1ccc(\N=C/c2cc3OCOc3cc2[N+](=O)[O-])c(c1)C(=O)c1ccccc1,-0.500498,diverse set
IMG18225,CNC(=O)Nc1ccc(cc1)C(=O)O,1.830071,diverse set
IMG18212,O=C(N/N=C/c1sccc1C)Nc1ccccc1,0.673669,diverse set
IMG18125,CCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,-0.984125,diverse set
IMG18211,CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1,-0.022911,diverse set
IMG18124,CC(Oc1ccc2ccccc2c1)C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-],1.044494,diverse set
IMG18210,OC(=O)\C=C\C(=O)Nc1ccc(cc1)Oc1ccccc1,-1.833681,diverse set
IMG18123,OC(=O)CNC(=O)c1ccc(Cl)cc1,0.087962,diverse set
IMG18209,CC(=CC(=O)CC(O)(c1ccccc1)C(F)(F)C(F)F)C,-1.04839,diverse set
IMG18122,COc1ccc(OCC(=O)N/N=C/c2ccccc2O)cc1,0.777821,diverse set
IMG18208,CN(C(=O)C)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O,-0.027379,diverse set
IMG18121,COc1ccc(O)c(/C=N\NC(=O)C(C)Oc2cccc(Cl)c2)c1,-1.502208,diverse set
IMG17949,Cc1cccc(c1)NC1SC(=O)N(c2cccc(C)c2)C1=O,-0.340695,diverse set
IMG18036,COc1cccc(c1)/C(=N\NC(=O)C)\C,-0.1469,diverse set
IMG18093,CC(=O)Nc1ccc(cc1)NC(=O)/C(=C\c1ccccc1)\C,1.437658,diverse set
IMG18180,Cc1ccc(/C=N\NC(=O)c2ccc(N)cc2)cc1,0.495351,diverse set
IMG18181,O=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1,-0.39488,diverse set
IMG17945,[O-][N+](=O)c1ccc(cc1)C1OCCCO1,-0.419578,diverse set
IMG17946,Cc1ccc(cc1)S(=O)(=O)CCc1ccncc1,-0.628348,diverse set
IMG18033,OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(cc1)Oc1ccccc1)C2=O,-0.112159,diverse set
IMG18229,Brc1ccc(/C=N\NC(=O)C2CC32CCC3)s1,0.704764,diverse set
IMG18142,Cc1ccc(c(C)c1)N1C(=O)CC(N2CCN(CC2)c2cccc(c2)C(F)(F)F)C1=O,-0.57166,diverse set
IMG18138,CCOC(=O)C(=O)N/N=C(\C)/c1ccccc1,-0.876398,diverse set
IMG18226,CN1CCC(O)(CC1)c1ccccc1,-1.61258,diverse set
IMG18139,O=C1N(c2nccs2)C(=O)c2ccc(Oc3ccc(cc3)C(=O)O)cc12,2.994087,diverse set
IMG18227,COc1cc(\C=N/c2ccc(C)c(C)c2)cc(OC)c1OC,0.531022,diverse set
IMG18140,O=C(N1CCCCC1)c1ccc(Cl)c(c1)[N+](=O)[O-],-1.962425,diverse set
IMG18228,CCCC(C)(C)NC(=O)c1ccccc1,-1.196756,diverse set
IMG18141,OC(=O)C1C2C=CC(C2)C1C(=O)Nc1ccccc1,3.141345,diverse set
IMG17903,S=C(NCc1ccccc1)NC(=O)\C=C/c1ccccc1,-0.000393,diverse set
IMG17990,COc1cc(ccc1OC)CC(=O)NC(NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl,-0.750836,diverse set
IMG17904,O=C(COc1ccccc1)N/N=C(\C)/c1cccc(N)c1,0.370539,diverse set
IMG17991,COc1ccccc1C(=O)NNC(=O)c1cccnc1,-1.282465,diverse set
IMG17901,Brc1ccc(/C=N\OC(=O)c2cccc(C)c2)cc1,-1.297763,diverse set
IMG17988,Brc1cccc(c1)C(=O)COC(=O)c1ccccc1,1.641067,diverse set
IMG17902,O\N=C1/CCc2nonc2/C\1=N\N=C/c1ccc(cc1)N(C)C,1.128667,diverse set
IMG17989,Brc1ccc(cc1)N(CN1C(=O)c2ccccc2C1=O)C(=O)c1ccccc1,-0.258345,diverse set
IMG17905,Cc1ccc(cc1)NC1SC(=O)N(c2ccc(Br)cc2)C1=O,1.26992,diverse set
IMG17992,Cl.CCC(=O)OC1(CCN(C)CC1C)c1ccccc1,-0.439486,diverse set
IMG17896,Brc1cccc(/C=N\NC(=O)C2CC2C(=O)N/N=C/c2cccc(Br)c2)c1,-0.064479,diverse set
IMG17897,O=C(COc1cc(C)ccc1C(C)C)Nc1cccc(c1)C(=O)C,0.146007,diverse set
IMG17984,Cc1ccc2nc(cc(C(=O)O)c2c1)C(=O)O,0.370539,diverse set
IMG17898,FCC(=O)NC(Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl,-0.418505,diverse set
IMG17985,Sc1nc2ccccc2c(=O)n1c1ccccc1,2.221341,diverse set
IMG17899,Brc1ccc(cc1)NC(=S)NC(NC(=O)C)C(Cl)(Cl)Cl,2.050064,diverse set
IMG17986,COc1ccc(/C=N\NC(=O)CCc2ccccc2)cc1,0.493564,diverse set
IMG17900,CCC(=O)NC(NC(=S)Nc1ccccc1OC)C(Cl)(Cl)Cl,-0.345341,diverse set
IMG17987,COc1ccc(cc1)/C=C1\OC(=S)N(C)C/1=O,-0.093716,diverse set
IMG18379,CCCCOc1ccc(cc1)c1ncc(cn1)[N+](=O)[O-],7.703968,diverse set
IMG18378,CCOC(=O)CNC1CC(=O)N(c2ccc(Br)cc2)C1=O,-0.053281,diverse set
IMG18291,CSc1ccc(/C=N\NC(=O)c2ccccc2I)cc1,-0.070234,diverse set
IMG18284,Cc1cc(C)c(/C=N\NC(=O)C2CC2c2ccccc2)c(C)c1,-0.140468,diverse set
IMG18371,CCOc1cccc(/C=N\NC(=O)CNc2ccc(C)cc2)c1O,2.446089,diverse set
IMG18283,Clc1cccc(\C=N\NC(=O)C2C3CCCCC23)c1,1.821246,diverse set
IMG18370,O=C(N/N=C/c1cn(C)c2ccccc12)COc1ccc(C)cc1[N+](=O)[O-],1.242419,diverse set
IMG18282,Cc1ccc(/C=N\NC(=O)C2CC32CCC3)cc1,-0.082344,diverse set
IMG18369,Cc1ccc(cc1)/N=C1\CCCc2ccccc2N\1,10.079822,diverse set
IMG18281,Oc1ccc(cc1)/C=C(\NC(=O)c1ccccc1)/C(=O)NCc1ccccc1,0.048437,diverse set
IMG18423,ClC(=C(Cl)C(=C(N1CCOCC1)N1CCOCC1)[N+](=O)[O-])Cl,-0.511015,diverse set
IMG18285,COc1cccc(/C=N\c2ccc(Cl)cc2C(=O)c2ccccc2)c1O,-0.416562,diverse set
IMG18372,COc1ccc(cc1)C1N(N=C2C1CCc1cc(OC)ccc21)\C(=C\C(=O)C)\C,-1.244841,diverse set
IMG18420,Fc1cccc(c1)c1nnc(S)n1c1ccccc1,-0.237343,diverse set
IMG18332,Brc1ccc(cc1)\N=C/c1ccc(s1)[N+](=O)[O-],0.184062,diverse set
IMG18419,Cc1cc(C)c(cc1S(=O)(=O)Nc1ccccc1)S(=O)(=O)Nc1ccccc1,-0.377812,diverse set
IMG18331,CCn1c2ccc(/C=N\c3cccc(c3)[N+](=O)[O-])cc2c2ccccc12,-1.746168,diverse set
IMG18418,COc1ccccc1C(=O)Nc1cccc(c1)C(=O)O,4.974521,diverse set
IMG18330,Fc1ccc(cc1)\N=C/c1ccc(s1)[N+](=O)[O-],0.450468,diverse set
IMG18522,CC(=O)SCCC(=O)N1C(C)CCCC1C(=O)O,0.525546,diverse set
IMG18434,Cl.CN(C)CC(=O)N1c2cc(ccc2CCc2ccccc12)NC(=O)c1ccccc1,-0.89367,diverse set
IMG18521,CCCC(=O)C1=C(NC(CC)CO)CC(C)(C)CC1=O,0.67328,diverse set
IMG18566,CCCC(=O)C1=C(NC(C)C)CC(C)(C)C(C(=O)OC)C1=O,-0.341484,diverse set
IMG18478,CC(=O)c1cc2OCCOc2cc1N,-0.055703,diverse set
IMG18565,C=CCO/N=C(\CCC)/C1=C(N)CC(C)(C)CC1=O,-0.813748,diverse set
IMG18316,Clc1cccc(\C=N\NC(=O)c2cccc(C)c2)c1,0.087187,diverse set
IMG18403,O=C(N/N=C/c1ccc(I)cc1)COc1cccc(Cl)c1,1.523356,diverse set
IMG18317,COc1cc(/C=N\NC(=O)C2CC2c2ccccc2)ccc1O,-0.014531,diverse set
IMG18404,CCOc1cccc(/C=N\NC(=O)CNc2ccccc2C)c1O,-0.217968,diverse set
IMG18314,Brc1ccc(O)c(c1)C1N2CC3(C)CN1CC(C)(C2)C3=O,-0.135625,diverse set
IMG18315,COc1ccc(/C=N\NC(=O)COc2ccccc2)cc1O,0.508593,diverse set
IMG18402,CCSc1nc(=O)c(c(O)[nH]1)C(c1ccccc1)c1ccccc1,-0.024219,diverse set
IMG18318,COc1cccc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)c1O,-1.685621,diverse set
IMG18405,Clc1cccc(c1)C(=O)N/N=C(\C)/C1CC1,-0.033906,diverse set
IMG18593,Clc1ccccc1C(=O)NC(Nc1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl,-2.002886,diverse set
IMG18506,COC(C)(C)C(=O)C(CC(C)C(=O)C)C(=O)C(C)C,1.186716,diverse set
IMG18594,O=C(Nc1ccccc1)c1sc(nc1c1ccccc1)c1ccccc1,-0.489218,diverse set
IMG18507,Brc1ccc(cc1)NN1C(=O)C=CC1=O,-0.69992,diverse set
IMG18595,Cl.COC(=O)CC(N)c1ccccc1,0.048437,diverse set
IMG18508,O=C1Nc2cc(Br)c(C)cc2\C/1=N\NC(=O)c1ccccc1O,-0.784686,diverse set
IMG18596,COc1ccc(cc1)/N=C1\CCCc2ccccc2N\1,1.583903,diverse set
IMG18509,O=C1C/C(=N/NC(=O)C2CC2c2ccccc2)/CC(C)(C)C1,0.566718,diverse set
IMG18597,O=C(Nc1ccccc1C(F)(F)F)c1ccco1,-0.18164,diverse set
IMG18510,COC(=O)c1ccc(cc1)N1C(=O)C2C3C=CC(C3)C2C1=O,0.898514,diverse set
IMG18553,O=C(N/N=C/c1cccc2ccccc12)c1cccnc1,0.25914,diverse set
IMG18466,Cc1cc(N/N=C/c2cccnc2)nc(n1)c1ccccc1O,0.409296,diverse set
IMG18462,CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2n1C,5.347489,diverse set
IMG18550,O=C(Nc1ccc(cc1)c1nc2ccccc2s1)c1ccc(cc1)S(=O)(=O)N1CCCCC1,-1.288435,diverse set
IMG18463,Nc1ccc2CCc3ccccc3Nc2c1,1.290857,diverse set
IMG18551,CCc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,-0.285781,diverse set
IMG18464,O=C(N/N=C1\C(=O)Nc2ccc(C)c(Br)c/12)Nc1ccccc1,-0.343906,diverse set
IMG18552,COc1cc(OC)cc(c1)C(=O)NNC(=O)c1ccncc1,-0.455312,diverse set
IMG18422,CCN/C(=N\CC)/SC1CC(=O)N(c2ccccc2)C1=O,-0.828279,diverse set
IMG18335,CCOC(=O)c1ccc(\N=C/c2ccc(SC)cc2)cc1,-1.000232,diverse set
IMG18367,COc1ccc(cc1)N1C(=O)CC(SCC(=O)Nc2cccc(F)c2)C1=O,0.053281,diverse set
IMG18280,CSc1ccc(/C=N\NC(=O)C2CC2c2ccccc2)cc1,-0.118672,diverse set
IMG18368,Cc1cc(C)c2c(n1)sc(C(=O)OCc1ccccc1)c2N,3.005541,diverse set
IMG18290,CCCCC(=O)N/N=C/c1ccccc1,-0.302734,diverse set
IMG18377,O=C1CC(N2CCN(CC2)c2ncccn2)C(=O)N1c1ccc(Cl)c(Cl)c1,0.012109,diverse set
IMG18289,S=C(NCc1ccccc1)NC(=O)c1ccco1,-0.47953,diverse set
IMG18376,O=C(N/N=C/c1ccccc1Cl)COc1cccc(Br)c1,1.157654,diverse set
IMG18288,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])C1CC21CCC2,-0.435937,diverse set
IMG18375,COC(=O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,-0.377812,diverse set
IMG18287,CCn1c2ccc(/C=N\NC(=O)COc3ccccc3)cc2c2ccccc12,0.423827,diverse set
IMG18374,Clc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-],0.014531,diverse set
IMG18286,Cc1[nH]c2ccccc2c1/C=N\NC(=O)C1CC1(c1ccccc1)c1ccccc1,-0.944529,diverse set
IMG18373,COc1ccccc1Nc1scc(n1)c1ccccc1,2.840853,diverse set
IMG18333,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)C(C)C,2.155464,diverse set
IMG18446,CN1CC2(C)CN(CC(C)(C1)C2)C(=S)Nc1ccccc1,-0.184062,diverse set
IMG18534,CCc1[nH]c(=S)c2c(n1)c1ccccc1CC12CCCCC1,-0.847654,diverse set
IMG18447,O=C(/C=C\c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,-0.004844,diverse set
IMG18535,Cl.OC(COc1ccc(cc1)C12CC3CC(CC(C3)C2)C1)CNC(C)(C)C,1.474919,diverse set
IMG18448,CN(C)c1nc2ccc(OCCN3CCCCC3)cc2s1,0.968748,diverse set
IMG18536,O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(cc1)c1ccccc1,-0.421405,diverse set
IMG18449,[O-][N+](=O)\C(=C(\N1CCOCC1)/n1nnc2ccccc12)/C(=C(Cl)Cl)Cl,-0.217968,diverse set
IMG18537,O=C(Nc1ccc(cc1)Nc1ccccc1)C1CC1c1ccccc1,-0.702342,diverse set
IMG18450,O=S(=O)(N1CCCCC1)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)N1CCCCC1,-0.184062,diverse set
IMG18334,Clc1ccc(cc1)\N=C/c1cc(Cl)cc(Cl)c1O,1.867262,diverse set
IMG18421,NC(=O)c1ccccc1c1ccccc1C(=O)O,-0.607889,diverse set
IMG18569,Cc1ccc(\N=C/c2c(C)[nH]c3ccccc23)cc1Br,2.271714,diverse set
IMG18482,O=C(Nc1cccc2ccccc12)c1ccc(cc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F,0.150156,diverse set
IMG18568,OC(=O)\C=C/c1cccc(c1)NC(=O)c1ccccc1,-0.791951,diverse set
IMG18481,Fc1ccc(cc1)NC(=O)Nc1cccc(Br)c1,-0.833123,diverse set
IMG18567,S=C(N/N=C(\C)/c1ccco1)Nc1cccc(C)c1,-1.409528,diverse set
IMG18480,Brc1ccc(\N=C/c2ccc[nH]2)cc1,-1.806715,diverse set
IMG18479,O=C(c1ccncc1)C12CN3CN(CN(C3)C2)C1,-1.830934,diverse set
IMG18570,COc1ccc(/C=N\NC(=O)c2ccc(cc2)c2ccccc2)cc1,0.44078,diverse set
IMG18483,COc1ccc(cc1)NS(=O)(=O)c1cccc(c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1,2.664057,diverse set
IMG18417,COc1ccc2c(CCC3C2=NN(C(=O)C)C3c2ccc(cc2)[N+](=O)[O-])c1,0.360859,diverse set
IMG18274,COc1cc([N+](=O)[O-])c(cc1OC)C1N(CCN1Cc1ccccc1)Cc1ccccc1,0.155,diverse set
IMG18361,COc1ccc2CCC3C(=NN(\C(=C\C(=O)C)\C)C3c3cccc(F)c3)c2c1,-2.068277,diverse set
IMG18272,Clc1cccc(\C=N\NC(=O)C2CC2c2ccccc2)c1,-0.087187,diverse set
IMG18359,O=C(N/N=C/c1c(C)n(C)c2ccccc12)COc1ccc(C)cc1[N+](=O)[O-],0.263984,diverse set
IMG18273,O=C(N/N=C/c1c(C)cc(C)cc1C)COc1ccccc1,-0.808905,diverse set
IMG18360,Oc1ccc(/C=N\Nc2nc(Nc3ccc(F)cc3)nc(n2)N(C)C)cc1,0.537655,diverse set
IMG18270,OC(=O)C(C)c1n[nH]c(=O)c2ccccc12,0.0,diverse set
IMG18271,Cc1ccc(/C=N\NC(=O)C2C3CCCCC23)cc1,1.574215,diverse set
IMG18358,ON/C=C1/C(=Nc2ccccc\12)OC,0.576405,diverse set
IMG18542,Clc1ccc(cc1)c1nc2ccccn2c1,6.134596,diverse set
IMG18455,NNc1cc(C)nc(n1)c1ccccc1O,-0.070234,diverse set
IMG18539,Clc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O,-0.682967,diverse set
IMG18452,COC(=O)Nc1ccc2CCc3ccccc3N(C(=O)CCN3CCOCC3)c2c1,2.206323,diverse set
IMG18538,O=C(Nc1ccccc1)NC(Nc1ccccc1)C(Cl)(Cl)Cl,1.368356,diverse set
IMG18451,COc1ccc(cc1)C1Nc2ccc3ccccc3c2C2=C1C(=O)CCC2,-0.092031,diverse set
IMG18541,Cc1ccc(cc1)C(=O)NNC(=O)c1ccncc1,-0.469843,diverse set
IMG18454,C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])/CCc1ccccc1,0.217968,diverse set
IMG18540,O=C(COc1ccc2c(C)cc(=O)oc2c1)Nc1ccccc1Cl,0.164687,diverse set
IMG18453,Brc1ccc(cc1)C(=O)N\N=C1\CC(=O)CC(C)(C)C\1,-0.203437,diverse set
IMG18583,COc1ccc(cc1)/C=C1\SC(=S)N(CCCC(=O)N2CCN(C)CC2)C/1=O,-0.939686,diverse set
IMG18496,Cc1ccc(cc1)NN1C(=O)C=CC1=O,0.399609,diverse set
IMG18582,Clc1ccc(cc1)NC(NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl,-0.438358,diverse set
IMG18495,Cc1ccc(cc1)C(=O)\C=C(/N1CCCCC1)\c1ccccc1,0.581249,diverse set
IMG18585,COc1ccc2occ(C(O)c3ccccc3)c2c1,-0.881561,diverse set
IMG18498,O=C1C/C(=N/NC(=O)c2ccccc2O)/CC(C)(C)C1,-1.123748,diverse set
IMG18584,OC(=O)CC/C(=N\NC(=O)c1cccnc1)/c1ccccc1,-0.867029,diverse set
IMG18497,O=C(N/N=C1/C(=O)Nc2cc(Br)c(C)cc\12)Nc1ccccc1,1.399841,diverse set
IMG18586,O=C(Nc1cccc(c1)C(F)(F)F)c1ccco1,-0.012109,diverse set
IMG18499,O=C(N/N=C/c1cccnc1)c1nc(cc(n1)c1ccccc1)c1ccccc1,3.703039,diverse set
IMG18511,O=C(Nc1ccccc1)Oc1c(Cl)cc(Cl)cc1Br,0.666014,diverse set
IMG18598,COC(=O)C1C(=O)C(C(=O)CC1(C)C)C(=O)c1ccccc1,0.217968,diverse set
IMG18599,CCCC(=O)C1=C(Nc2cccc(c2)[N+](=O)[O-])CC(C)(C)CC1=O,0.070234,diverse set
IMG18467,CN(C)CCC(=O)N1c2ccccc2Sc2ccc(cc12)C(F)(F)F.OC(=O)\C=C/C(=O)O,-1.3732,diverse set
IMG18555,CC(=C1C(=O)CC(C)(C)CC1=O)Nc1ccccc1,-1.038982,diverse set
IMG18304,COc1ccc(/C=N\NC(=O)CCc2ccccc2)cc1O,-0.837967,diverse set
IMG18391,S=c1[nH]c(O)c(c(=O)[nH]1)C(c1ccccc1)c1ccccc1,0.024219,diverse set
IMG18303,CCOc1nnc(c2ccccc2)c2ccccc12,0.99781,diverse set
IMG18306,Cc1cc(C)c(/C=N\NC(=O)C2CC32CCC3)c(C)c1,-1.67109,diverse set
IMG18393,Cc1cccc(c1)n1c(/C=C\c2ccc(cc2)[N+](=O)[O-])nc2ccccc2c1=O,1.845465,diverse set
IMG18305,Clc1cccc(\C=N\NC(=O)c2ccccc2I)c1,1.530622,diverse set
IMG18392,O=C(N/N=C/c1ccccc1[N+](=O)[O-])COc1cccc(Br)c1,0.021797,diverse set
IMG18307,COc1cccc(/C=N\NC(=O)C2CC32CCC3)c1O,-0.087187,diverse set
IMG18394,Clc1cccc(c1)C(=O)N/N=C/c1ccc2OCOc2c1,5.28452,diverse set
IMG18527,CCOc1ccc(cc1)NC(NC(=O)Nc1ccccc1)C(Cl)(Cl)Cl,2.501792,diverse set
IMG18319,O=C(N/N=C/c1c(C)[nH]c2ccccc12)Nc1ccccc1,-0.353593,diverse set
IMG18406,COc1ccc2c(CCC3C2=NN(C(=O)C)C3c2cccc(c2)[N+](=O)[O-])c1,-1.063201,diverse set
IMG18320,CCn1c2ccc(/C=N\NC(=O)c3ccccc3C)cc2c2ccccc12,-1.620231,diverse set
IMG18407,O=C(/C=C\c1ccccc1)Nc1cccc2ccccc12,-0.014531,diverse set
IMG18321,Cc1cc(\N=C/c2ccc(s2)[N+](=O)[O-])ccc1C,0.0,diverse set
IMG18408,Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],-0.406874,diverse set
IMG18322,O=C(/C=C\c1cccs1)NC(=S)N1CCCCCC1,3.211399,diverse set
IMG18409,O=C(N/N=C/c1cccc(Cl)c1)COc1cc(ccc1C)C(C)C,-0.111406,diverse set
IMG18323,Clc1cc(/C=N\NC(=O)C2C3CCCCC23)c(O)c(Cl)c1,-1.106795,diverse set
IMG18410,OC(=O)C1CCCN1C(=O)OC(C)(C)C,-0.016953,diverse set
IMG18279,CCn1c2ccccc2c2cc(/C=N\NC(=O)c3ccc(cc3)[N+](=O)[O-])ccc12,-1.436169,diverse set
IMG18366,CCOc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccccc2OC)C1=O,0.273671,diverse set
IMG18275,Cc1cccc(c1)C(=O)N/N=C/c1c(C)[nH]c2ccccc12,-0.682967,diverse set
IMG18362,[Br-].CC(C)(C)/[N+]=c1/scc(c2ccccc2)n/1Cc1ccccc1,-1.392575,diverse set
IMG18276,CCN(CC)c1ccc(\C=N/c2ccc(C)cc2C)c(O)c1,-0.399609,diverse set
IMG18363,Clc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)c(Cl)c1,7.561078,diverse set
IMG18277,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])C1C2CCCCC12,-0.019375,diverse set
IMG18364,OC(=O)c1ccc(cc1)Oc1ccc(C)c(C)c1,-0.426249,diverse set
IMG18278,NC(=O)CC1NC(=O)c2ccccc12,-0.372968,diverse set
IMG18365,O=C(N/N=C/c1ccccc1Cl)COc1ccc(cc1)C(C)C,-0.905779,diverse set
IMG18299,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])CCc1ccccc1,2.363745,diverse set
IMG18386,COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,-0.058125,diverse set
IMG18300,S=C(Nc1ccccc1)NC(=O)c1ccco1,1.080154,diverse set
IMG18387,CCc1ccc(OCC(=O)N/N=C/c2cc(OC)ccc2Br)cc1,-0.227656,diverse set
IMG18401,Brc1ccc(cc1)C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2,1.058357,diverse set
IMG18400,CN1CCN(CC1)C1CC(=O)N(c2cccc(C)c2)C1=O,-1.118904,diverse set
IMG18313,CSc1ccc(cc1)\C=N/c1cccc2c(=O)[nH][nH]c(=O)c12,1.654137,diverse set
IMG18384,O=C(CSc1ccccc1C(=O)O)c1ccccc1,0.835545,diverse set
IMG18526,Oc1cc(cc(Br)c1O)C(C)(C)C,-1.118904,diverse set
IMG18439,O=C(N1CCCCC1)c1cccc(c1)S(=O)(=O)N1CCCCC1,-0.445624,diverse set
IMG18525,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,-0.527968,diverse set
IMG18438,Clc1c(snc1C(Cl)(Cl)Cl)N1CCCCC1,0.140468,diverse set
IMG18524,Cl.CCN(CC)CC(O)COc1ccc(cc1)C12CC3CC(CC(C3)C2)C1,-0.18164,diverse set
IMG18437,OC(=O)Cn1c2ccccc2c(=O)c2ccccc12,2.257183,diverse set
IMG18523,Cn1c(nc2c3ccccc3CC3(CCCC3)c2c1=O)c1ccccc1,-2.039214,diverse set
IMG18436,COc1cc(\C=C/C(=O)c2ccc(cc2)c2ccccc2)ccc1OC,-0.886404,diverse set
IMG18435,Brc1cccc(c1)C1N2CC3(C)CN1CC(C)(C2)C3,-0.290624,diverse set
IMG18544,COC(=O)C1C(=O)/C(=C\N(C)C)\C(=O)CC1(C)C,-1.363513,diverse set
IMG18456,CCNCC(=O)N1c2cc(ccc2CCc2ccccc12)NC(=O)C,-0.457733,diverse set
IMG18543,CCC\C(=C1\C(=O)CC(C)(C)C(C(=O)OC)C/1=O)\NC,1.729215,diverse set
IMG18588,CCCC(=O)C1=C(CC(C)(C)CC1=O)N(C)c1ccccc1,-0.070234,diverse set
IMG18500,O=C(Nc1ccccc1)Oc1ccccc1Br,1.145544,diverse set
IMG18587,COC(=O)C1C(=O)c2c(C)n[nH]c2CC1(C)C,-0.387499,diverse set
IMG18357,CCOC(=O)\C=C/c1ccc(cc1)\N=C/c1ccc(OC)cc1,0.302734,diverse set
IMG18356,OC(=O)C1C2CCCCC2=C2CCCCC2C1C(=O)c1ccccc1,0.450468,diverse set
IMG18269,CSc1ccc(/C=N\c2ccc(cc2)N(C)C(=O)C)cc1,-1.271482,diverse set
IMG18559,O=C(CCc1ccccc1)NNC(=O)C1C2CCCCC12,-1.540309,diverse set
IMG18472,Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc(C)c1,-1.952027,diverse set
IMG18557,Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCCC1=O,-0.293046,diverse set
IMG18470,CN(C)Cc1ccccc1C(O)(c1ccccc1)c1ccccc1,-0.489218,diverse set
IMG18558,C/C(=N/NC(=O)c1ccc(cc1)c1ccccc1)/CCc1ccccc1,1.375622,diverse set
IMG18471,O=C(Nc1ccc2ccccc2c1)c1ccc(cc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F,8.709044,diverse set
IMG18468,O=C(c1ccc2ccccc2c1)C12CN3CN(CN(C3)C2)C1,-1.332028,diverse set
IMG18556,O=C1CC(c2scc(n2)c2ccccc2)C2(CCCCC2)O1,-1.995621,diverse set
IMG18469,CC(=O)N(C)c1ccc(\N=C/c2ccc[nH]2)cc1,1.327185,diverse set
IMG18575,CCc1ccc(cc1)OC(=O)CN1C(=O)c2ccccc2C1=O,-0.782264,diverse set
IMG18488,C=CCOc1cc(C)nc(n1)c1ccccc1O,1.382888,diverse set
IMG18573,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1,3.787804,diverse set
IMG18486,O=C1Nc2ccc(C)c(Br)c2\C/1=N\NC(=O)C1CC21CCC2,-1.38531,diverse set
IMG18574,CCCCNC1=Nc2ccccc2CCC1,0.208281,diverse set
IMG18487,CCCC\C(=N\NC(=O)Nc1ccccc1)\C,-0.963904,diverse set
IMG18571,Clc1ccccc1C(=O)NC(N1CCOCC1)C(Cl)(Cl)Cl,-0.743514,diverse set
IMG18484,COC(C)(C)C#CC(=O)c1cccc2ccccc12,-1.118904,diverse set
IMG18572,Clc1ccc(O)c(\C=N\NC(=O)c2ccc(cc2)S(=O)(=O)N2CCCCC2)c1,1.235154,diverse set
IMG18485,COc1c(cc(Cl)cc1Cl)\C=C1\N=C(C)OC/1=O,0.559452,diverse set
IMG18549,Cc1ccc(cc1)NC(NC(=O)Nc1ccccc1)C(Cl)(Cl)Cl,-1.562106,diverse set
IMG18589,CCNCC(O)CN1CCC(C)CC1,-1.893902,diverse set
IMG18502,COc1ccc(cc1)\N=C/c1ccc[nH]1,-0.121093,diverse set
IMG18501,CC(=N\N=C(/c1ccc(cc1)[N+](=O)[O-])\C12CN3CN(CN(C3)C2)C1)C,-0.145312,diverse set
IMG18591,CCc1ccc(cc1)C(=O)CC(c1ccccc1)C1CCCC1=O,-0.072656,diverse set
IMG18504,[O-][N+](=O)c1cccc(\C=N/c2ccc3ncccc3c2)c1,-0.489218,diverse set
IMG18590,Cc1cc(O)nc(n1)N1CCCCC1,0.428671,diverse set
IMG18503,O=C(NC(c1ccccc1)c1ccccc1)Nc1cccc2ccccc12,-0.542499,diverse set
IMG18411,COc1ccc(cc1)N1C(=O)CC(S\C(=N/c2ccccc2)\N)C1=O,-0.082344,diverse set
IMG18592,Nc1cccc(c1)/C(=N\NC(=O)c1ccc(cc1)c1ccccc1)\C,1.041404,diverse set
IMG18505,Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],-2.005308,diverse set
IMG18324,CSc1ccc(cc1)\C=N/N1C(=O)c2ccccc2C1=O,0.055703,diverse set
IMG18412,Oc1ccc(cc1)C1Nc2ccc3ncccc3c2C2=C1C(=O)CCC2,0.079922,diverse set
IMG18465,CC(C)C\C(=N/NC(=O)Nc1ccccc1)\C,6.897485,diverse set
IMG18309,CCn1c2ccc(/C=N\NC(=O)c3ccccc3I)cc2c2ccccc12,-2.501792,diverse set
IMG18396,Cc1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C,4.063898,diverse set
IMG18308,O=C(N/N=C/c1c(C)[nH]c2ccccc12)c1ccccc1O,-1.855152,diverse set
IMG18395,CCC1(C)OCCC(C1)c1csc(N)n1,-1.479762,diverse set
IMG18311,S=C(NC(=O)c1ccco1)Nc1ccccc1O,-1.390153,diverse set
IMG18398,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])COc1ccc(cc1)C(C)C,-0.372968,diverse set
IMG18528,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,-0.014531,diverse set
IMG18397,OC(=O)CCS(=O)(=O)c1ccc(C)cc1,-0.048437,diverse set
IMG18389,Brc1ccc(cc1)N1C(=O)CC(NCc2ccco2)C1=O,-0.508593,diverse set
IMG18302,CSc1ccc(/C=N\NC(=O)CCc2ccccc2)cc1,1.024451,diverse set
IMG18312,Oc1cccc(c1)C1N(CCN1Cc1ccccc1)Cc1ccccc1,-0.748358,diverse set
IMG18531,COC(=O)NC(c1ccc(Br)cc1)C(Cl)(Cl)Cl,0.293046,diverse set
IMG18444,Cc1cc(nc(n1)c1ccccc1O)N1CCOCC1,-0.021797,diverse set
IMG18263,COc1cc(/C=N\c2ccc(cc2)NC(=O)C)ccc1O,0.087187,diverse set
IMG18350,COc1ccc2CC/C(=C\c3cccc(F)c3)/C(=O)c2c1,0.033906,diverse set
IMG18260,O=C1Nc2ccc(cc2/C\1=N/c1ccccc1Cl)[N+](=O)[O-],-0.508593,diverse set
IMG18347,FC(F)(F)COc1nc(NCc2ccccc2)nc(OCC(F)(F)F)n1,1.74859,diverse set
IMG18259,[O-][N+](=O)c1c(ccc2nonc12)Nc1cccc(c1)C(F)(F)F,0.397187,diverse set
IMG18262,COc1ccc(/C=N\c2ccc(cc2)[N+](=O)[O-])cc1O,-0.101719,diverse set
IMG18349,COc1ccc2ccccc2c1\C=N\NC(=O)COc1cccc(Br)c1,-0.460155,diverse set
IMG18261,[O-][N+](=O)c1cc2OCOc2cc1/C=N\c1ccccc1Cl,1.549997,diverse set
IMG18348,O=C(N/N=C/c1ccc(O)cc1)COc1cccc(C)c1C,-0.113828,diverse set
IMG18345,Clc1ccc(cc1)OC(=O)c1ccc(Br)c(c1)S(=O)(=O)N1CCOCC1,0.188906,diverse set
IMG18258,Cc1ccc(cc1)\N=C/c1cc(Cl)cc(Cl)c1O,-0.293046,diverse set
IMG18346,CC(=O)c1cccc(NC(=O)c2ccccc2c2ccccc2C(=O)O)c1,-1.663825,diverse set
IMG18268,CCn1c2ccc(/C=N\c3ccccc3)cc2c2ccccc12,-1.813981,diverse set
IMG18355,Clc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(c2cccc(C)c2)C1=O,-0.879139,diverse set
IMG18265,CCN(CC)c1ccc(/C=N\NC(=O)C2C3CCCCC23)c(O)c1,-1.242419,diverse set
IMG18352,CC(=O)NC\C(=N/NC(=O)c1cccc(Cl)c1)\C,0.053281,diverse set
IMG18264,O=C(N/N=C/c1c(C)[nH]c2ccccc12)c1ccccc1C,-0.59578,diverse set
IMG18351,CCCCCCCC(=O)NC(O)C(Cl)(Cl)Cl,-0.06539,diverse set
IMG18267,CCOC(=O)/C(=C\NCc1ccccc1)\C(=O)C,-0.44078,diverse set
IMG18354,CCc1ccc(OCC(=O)N/N=C/c2ccccc2Cl)cc1,0.111406,diverse set
IMG18266,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])c1ccccc1C,0.067812,diverse set
IMG18353,O=C(Nc1ccc2c(c1)oc1ccccc21)C1CCCCC1,0.900936,diverse set
IMG18296,COc1cccc(/C=N\NC(=O)C2CC2c2ccccc2)c1O,0.678124,diverse set
IMG18383,O=C(N/N=C\c1ccc2OCOc2c1)OC(C)(C)C,2.794838,diverse set
IMG18292,NC(=O)/C(=C\C=C/c1ccccc1)\NC(=O)c1ccccc1,1.763121,diverse set
IMG18293,COc1ccc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1O,0.082344,diverse set
IMG18380,CCOC(=O)c1sc2nccc(Nc3ccccc3)c2c1N,-0.760467,diverse set
IMG18294,Clc1cccc(\C=N\NC(=O)C2CC32CCC3)c1,-0.339062,diverse set
IMG18381,COc1ccc(O)c(/C=N\NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1,-1.227888,diverse set
IMG18295,Cc1cc(C)c(/C=N\NC(=O)C2C3CCCCC23)c(C)c1,-0.130781,diverse set
IMG18382,O=C(N/N=C/c1ccc(cc1)C(=O)O)COc1ccc(C)cc1C,-1.264216,diverse set
IMG18529,Clc1ccc(cc1)NC(=O)c1cccs1,0.988123,diverse set
IMG18442,Cc1cccc(c1)C(=O)N\N=C1\CC(=O)CC(C)(C)C\1,0.0,diverse set
IMG18530,CN(C)C(=O)C(C)NC(=O)C12CC3CC(CC(C3)C2)C1,0.353593,diverse set
IMG18443,C/C(=N/NC(=O)c1ccc(cc1)[N+](=O)[O-])/CCc1ccccc1,-0.508593,diverse set
IMG18329,CC(=O)N(C)c1ccc(cc1)\N=C/c1sccc1C,-0.571561,diverse set
IMG18416,Clc1cccc(c1)C(=O)NN=C1CCCC1,-1.55484,diverse set
IMG18328,COc1cc(/C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)ccc1O,0.014531,diverse set
IMG18415,O=C(N/N=C/c1c(Cl)cccc1Cl)CNc1ccc2ccccc2c1,-0.343906,diverse set
IMG18327,Clc1cccc(\C=N\NC(=O)C2CC2(c2ccccc2)c2ccccc2)c1,-0.19375,diverse set
IMG18414,O=C(N/N=C/c1ccc2OCOc2c1)COc1ccc2ccccc2c1Br,3.102415,diverse set
IMG18326,COc1ccc(/C=N\NC(=O)c2ccccc2O)cc1O,-0.082344,diverse set
IMG18413,[O-][N+](=O)c1c(NCc2ccccc2)cc(Cl)c2nonc12,-0.615155,diverse set
IMG18325,S=C(Nc1ccccc1)N1CC2(C)CN(CC(C)(C1)C2=O)C(=S)Nc1ccccc1,1.443434,diverse set
IMG18440,Oc1ccc(c(O)c1)C1C2=C(OC3=C1C(=O)CC(C)(C)C3)CC(C)(C)CC2=O,0.266406,diverse set
IMG18310,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])COc1ccccc1,0.978435,diverse set
IMG18441,COC(=O)\C(=C\C=C/N(C)C)/C(=O)C,-0.690233,diverse set
IMG18390,OC(=O)CCC(=O)c1c[nH]c2ccccc12,-0.966326,diverse set
IMG18399,C=CCc1ccccc1OCC(=O)N,0.651483,diverse set
IMG18513,COc1ccc(cc1)NC(NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl,-0.046016,diverse set
IMG18426,CCN(CC)\C(=C\C(=O)c1cccc(c1)[N+](=O)[O-])\c1ccccc1,-0.397187,diverse set
IMG18514,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,0.072656,diverse set
IMG18427,ClC(=C(Cl)\C(=C(\SCc1ccccc1)/N1CCOCC1)/[N+](=O)[O-])Cl,0.586093,diverse set
IMG18424,CC12CN3CC(C)(CN(C1)C3c1ccccc1)C2,0.0,diverse set
IMG18512,CCc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCCC1,-1.438591,diverse set
IMG18425,O=C(/C=C\c1cccc(c1)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,1.884215,diverse set
IMG18515,CCCc1ccc(cc1)OC(=O)Nc1ccccc1,4.751709,diverse set
IMG18428,OC(=O)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)C1CCCCC1,1.394997,diverse set
IMG18548,O=C(Nc1ccc(cc1)c1ccccc1)C1CC1c1ccccc1,-0.842811,diverse set
IMG18461,CCN(CC)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],0.605467,diverse set
IMG18545,CCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC,0.251874,diverse set
IMG18458,O=C(N/N=C/c1ccc[nH]1)COc1ccccc1,-0.765311,diverse set
IMG18457,COc1ccc(cc1)C(=O)C12CN3CN(CN(C3)C2)C1,3.550461,diverse set
IMG18547,CC(=O)C\C(=N\NC(=O)c1ccc(cc1)c1ccccc1)\C,-0.406874,diverse set
IMG18460,[O-][n+]1c(/C=C\c2ccccc2)ccc2ccccc12,5.376551,diverse set
IMG18546,Cl.OC(COc1ccc2ccccc2c1)CN1CCCCC1,-0.370546,diverse set
IMG18459,COc1cc(ccc1OC)C(C)NC(=O)c1ccccc1,-0.876717,diverse set
IMG18519,COc1ccc(cc1)C1N(OC2C1C(=O)N(Cc1ccccc1)C2=O)c1ccccc1,-0.130781,diverse set
IMG18432,Clc1ccc(Cl)c(c1)NC(=O)C(=O)N/N=C/c1ccc(cc1)N(C)C,-0.217968,diverse set
IMG18518,Brc1ccc(cc1)NC(=O)c1cccs1,1.433747,diverse set
IMG18431,O=C1C/C(=N/NC(=O)C2C3CCCCC23)/CC(C)(C)C1,-0.794373,diverse set
IMG18517,NC1=NN=C(CS1)c1ccccc1,-0.498905,diverse set
IMG18430,COC(=O)C(=C\C=C/N1CCCCC1)C(=O)OC,0.53039,diverse set
IMG18516,COc1ccc(cc1)NC(NC(=O)Nc1ccccc1)C(Cl)(Cl)Cl,-0.772576,diverse set
IMG18429,O=C1CC(C)(C)CC2=C1C(Nc1ccc3ccccc3c21)c1cccc(c1)[N+](=O)[O-],0.092031,diverse set
IMG18520,CCOC(=O)c1c(scc1c1ccc(C)cc1)NC(=O)C,-0.036328,diverse set
IMG18433,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Br)s1,-0.041172,diverse set
IMG18489,Cc1ccc(NC(=O)Nc2ccccc2)c(Br)c1,1.305388,diverse set
IMG18576,C=CCO/N=C(\CCC)/C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,-0.537655,diverse set
IMG18577,CCCC(=O)C1=C(N)CC(C)(C)CC1=O,-1.770387,diverse set
IMG18564,CCOC(=O)C1CCN(CC1)C(=O)Nc1ccccc1,-1.368356,diverse set
IMG18477,Cc1cc(N/N=C/c2cc(Cl)cc(Cl)c2O)nc(n1)c1ccccc1O,0.021797,diverse set
IMG18563,Clc1ccc(cc1)CNC1CCCc2c1[nH]c1ccc(C)cc21,0.552186,diverse set
IMG18476,Oc1ccc(cc1)/C(=N/N=C(\C)/c1ccc(O)cc1)\C,1.084998,diverse set
IMG18562,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(c1)C(F)(F)F,-1.138279,diverse set
IMG18475,O=C(N/N=C1/C(=O)Nc2ccc(C)c(Br)c\12)c1ccccc1,5.468582,diverse set
IMG18561,O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)C12CC3CC(CC(C3)C2)C1,-1.365935,diverse set
IMG18474,Fc1ccc(cc1)C(=O)C1C(=NN(c2ccccc2)C1=O)C,0.748358,diverse set
IMG18560,Cc1ccc(cc1)C(=O)NC(NCc1ccccc1)C(Cl)(Cl)Cl,0.06539,diverse set
IMG18473,CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2o1,5.734988,diverse set
IMG18301,Oc1cccc(/C=N\NC(=O)C2C3CCCCC23)c1,2.961947,diverse set
IMG18388,Fc1ccc(/C=N\N=C/c2ccc(F)cc2)cc1,0.021797,diverse set
IMG18445,Cl.CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CN(C)C)c2c1,0.365702,diverse set
IMG18532,CCCC(=O)C1=C(Nc2ccc(Br)cc2)CC(C)(C)CC1=O,-1.012342,diverse set
IMG18533,C=CCN/C=C1\C(=O)CC(C)(C)C(C(=O)OC)C/1=O,-0.385077,diverse set
IMG18297,Cc1ccc(\N=C/c2c(C)[nH]c3ccccc23)cc1C,-0.159843,diverse set
IMG18298,CCn1c2ccc(/C=N\NC(=O)C3CC3c3ccccc3)cc2c2ccccc12,-1.581481,diverse set
IMG18385,COc1ccc(cc1)\C=N/N(C)S(=O)(=O)c1ccc(C)cc1,0.334218,diverse set
IMG18581,Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)c1ccccc1)\C,1.055935,diverse set
IMG18494,O=C(Nc1ccc(cc1)C(=O)O)C1CCC(CC1)C(C)(C)C,0.179218,diverse set
IMG18490,CC(=O)N1CN2CN(CC(C2)(C1)C(=O)c1ccccc1)C(=O)C,-0.44078,diverse set
IMG18578,NC(=S)N/N=C/c1ccc(cc1)OC(C)C,1.375622,diverse set
IMG18491,CC(=O)Nc1ccc(cc1)\N=C/c1ccc[nH]1,2.838431,diverse set
IMG18579,Cc1ccc(cc1)N(C1C=CS(=O)(=O)C1)C(=O)C12CC3CC(CC(C3)C2)C1,-0.021797,diverse set
IMG18492,Clc1ccc(cc1)NC(=O)NC(c1ccccc1)c1ccccc1,-0.372968,diverse set
IMG18580,Cc1cc(O)c(c(=O)o1)C(=O)c1ccccc1,-1.608122,diverse set
IMG18493,OC(=O)C1CC(C(=O)O)C(C)(C)C1C,-0.784686,diverse set
IMG18255,CCOC(=O)c1ccc(cc1)\N=C/c1c(C)[nH]c2ccccc12,-0.658749,diverse set
IMG18342,Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)oc1ccccc21,0.949373,diverse set
IMG18256,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F,-1.012342,diverse set
IMG18343,COc1cccc(/C=N\NC(=O)COc2cc(C)ccc2C(C)C)c1,0.624842,diverse set
IMG18253,Ic1cccc(c1)C(=O)N/N=C/c1c(C)[nH]c2ccccc12,-0.237343,diverse set
IMG18340,Brc1ccc(cc1)c1nnc(S)n1c1ccccc1,1.068045,diverse set
IMG18254,CCN(CC)c1ccc(/C=N\NC(=O)C2CC2c2ccccc2)c(O)c1,-0.883983,diverse set
IMG18341,Clc1cccc(c1)C(=O)N\N=C(\C)/c1ccc(o1)[N+](=O)[O-],-0.51828,diverse set
IMG18257,OCc1cccc(\N=C/c2ccc3c(c2)c2ccccc2n3CC)c1,-1.765543,diverse set
IMG18344,N/C(=N/c1ccccc1)/SC1CC(=O)N(c2cccc(Cl)c2)C1=O,-0.520702,diverse set
IMG18248,[O-][N+](=O)c1c(ccc2nonc12)Nc1ccccc1C,-0.174375,diverse set
IMG18249,Clc1cccc(/C=N\N=C/c2cccc(Cl)c2)c1,0.004844,diverse set
IMG18336,COc1ccccc1Nc1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1,0.71203,diverse set
IMG18250,CCOc1ccc(cc1)\N=C/c1cc2OCOc2cc1[N+](=O)[O-],0.823436,diverse set
IMG18337,Clc1ccc(O)c(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)c1,-0.06539,diverse set
IMG18251,COc1ccc(/C=N\c2ccc(cc2)Cc2ccc(cc2)\N=C/c2ccc(OC)c(O)c2)cc1O,1.341716,diverse set
IMG18338,O=C(N/N=C/c1c(Cl)cccc1Cl)COc1ccc(Cl)cc1Cl,0.208281,diverse set
IMG18252,COc1cc(/C=N\NC(=O)COc2ccccc2)ccc1O,-0.639374,diverse set
IMG18339,COc1ccc2CCC3C(=NN(\C(=C\C(=O)C)\C)C3c3cccc(c3)[N+](=O)[O-])c2c1,-1.777652,diverse set
IMG18731,Cl.NNC(=O)CC1(CCOC(C)(C)C1)c1ccccc1,-0.521617,diverse set
IMG18730,COc1ccc(cc1)S(=O)(=O)Nc1ccc2oc(C)c(C(=O)C)c2c1,0.827645,diverse set
IMG18643,NC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-1.087792,diverse set
IMG18636,OC(=O)C1C2C=CC(C2)C1C(=O)Nc1cc(ccc1Cl)C(F)(F)F,0.038025,diverse set
IMG18723,O=C(\C=C\C(=O)O)Nc1ccc(C)c(I)c1,0.872547,diverse set
IMG18635,CC(NC(=O)c1ccccc1C(=O)O)c1ccccc1,-0.302731,diverse set
IMG18722,Brc1ccc(O)c(/C=N\c2ccc(cc2)C(=O)c2ccccc2)c1,1.044188,diverse set
IMG18634,O/N=C1/CC(C)(C)Cc2[nH]nc(C)c\12,-0.072929,diverse set
IMG18721,NC(=O)c1c(sc2CCCCc12)NC(=O)C12CC3CC(CC(C3)C2)C1,-0.856213,diverse set
IMG18633,Clc1ccc(cc1)C1N2CC3(C)CN1CC(C)(C2)C3=O,-1.547717,diverse set
IMG18775,CCOC(=O)CSc1nc2c3ccccc3CC3(CCCC3)c2c(=O)n1c1ccccc1,2.140746,diverse set
IMG18637,O=C(/C=C\c1ccc(cc1)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1,-0.44864,diverse set
IMG18724,Oc1cccc(/C=N\c2ccc(Br)c(Cl)c2)c1,1.755798,diverse set
IMG18772,C=CCC\C(=N/NC(=O)c1cc(O)cc(O)c1)\C,-0.579502,diverse set
IMG18684,Clc1ccccc1/C=N\c1ccc(cc1)C(=O)N,-0.005278,diverse set
IMG18771,Oc1ccc(cc1)C(=O)N/N=C/c1ccc(Br)s1,-0.375913,diverse set
IMG18683,NC(=O)N/N=C1\C(=O)Nc2c(Br)cc(C)cc/12,1.965567,diverse set
IMG18770,O=C(CCC(=O)O)Nc1ccc(Br)c(Cl)c1,0.478184,diverse set
IMG18682,[O-][N+](=O)c1cccc(/C=N\c2ccc(cc2)C(=O)N)c1,0.582581,diverse set
IMG18874,OC(=O)CCC(=O)N(C)c1ccccc1C(=O)O,-0.424791,diverse set
IMG18786,S=c1[nH]c(=O)c2c([nH]1)c1ccccc1CC12CCCCC1,-0.126586,diverse set
IMG18873,COc1cc(ccc1OC)C1(CCCC1)C(=O)N,-0.458537,diverse set
IMG18918,O=C(NN=C1CCCCCCC1)c1ccccc1O,-1.13334,diverse set
IMG18830,OCCN1C(=O)c2cc(ccc2C1=O)C(=O)O,1.930879,diverse set
IMG18917,O=C(NCC1COc2ccccc2O1)C1(CCCC1)c1ccccc1,-0.821335,diverse set
IMG18668,COc1ccc(/C=N\n2cnnc2)cc1O,-0.011398,diverse set
IMG18755,Ic1cc(\N=C/c2cccc(c2)[N+](=O)[O-])ccc1C,2.372776,diverse set
IMG18669,COc1cc(OC)c(/C(=N/NC(=O)c2ccccc2O)\C)c(OC)c1,-1.226526,diverse set
IMG18756,Ic1cc(\N=C/c2ccc(s2)[N+](=O)[O-])ccc1C,0.991003,diverse set
IMG18666,COc1ccc(cc1)C1N2CC3(C)CN1CC(C)(C2)C3=O,0.645251,diverse set
IMG18667,Brc1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,-0.818853,diverse set
IMG18754,O=C(Nc1cnc2ccccc2c1)C12CC3CC(CC(C3)C2)C1,-0.392004,diverse set
IMG18670,O/N=C1\C(=O)N(C)c2c(C)cccc/12,0.015569,diverse set
IMG18757,Oc1ccc2ccccc2c1/C=N\c1ccc(cc1)S(=O)(=O)N,2.220006,diverse set
IMG18945,S=C1S\C(=C\C=C/c2ccccc2)\C(=O)N1c1ccccc1,0.88318,diverse set
IMG18858,COc1ccc(OC)c(/C=N\OC(=O)Nc2ccccc2)c1,0.03233,diverse set
IMG18946,[O-][N+](=O)c1cn(Cc2cccc3ccccc23)c(C)n1,-0.072067,diverse set
IMG18859,Cl.CC(O)C#CCN(Cc1ccccc1)C(C)C,0.032309,diverse set
IMG18947,Oc1ccc2ccccc2c1\C=N/c1c(=O)n(c2ccccc2)n(C)c1C,1.494099,diverse set
IMG18860,[O-][N+](=O)c1cccc(\C=N/c2cc(Cl)c(N)c(Cl)c2)c1,0.135975,diverse set
IMG18948,Fc1ccc(cc1)/C(=N\N=C1/NC(=O)C(S/1)Cc1ccccc1[N+](=O)[O-])\C,-0.092497,diverse set
IMG18861,O/N=C1\C2CN3CCN(C2)CC\1(C)C3,0.813677,diverse set
IMG18949,Cl.NC(=O)CCN(C)Cc1ccccc1,-0.057915,diverse set
IMG18862,CC(=O)NC(NC(=O)C)C(C)(C)Cc1ccccc1,-0.532292,diverse set
IMG18905,O=c1n(Cc2ccccc2)c(=O)c2cccc3cccc1c23,-0.008196,diverse set
IMG18818,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccncc1,1.419062,diverse set
IMG18814,CC(=O)N1CN(CN(C1)C(=O)C)C(=O)C,-0.609455,diverse set
IMG18902,CN(C)CC(O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc12,-1.23248,diverse set
IMG18815,CSc1cc(ccc1Cl)S(=O)(=O)c1ccc(Cl)c(SC)c1,0.773531,diverse set
IMG18903,O=C1N\C(=N\N=C/c2cccc3ccccc23)\SC1Cc1ccccc1[N+](=O)[O-],-1.395073,diverse set
IMG18816,OCc1ccc(cn1)C(=O)N/N=C/c1c(O)ccc2ccccc12,1.568701,diverse set
IMG18904,CCOC(=O)c1c(C)nc2CC(C)(C)CC(=O)c2c1c1ccc(Cl)cc1,-0.042778,diverse set
IMG18774,CC1CC(Nc2ccccc2C)c2cccc(C)c2N1,-0.313264,diverse set
IMG18687,COc1cc(OC)c(Br)cc1/C=N\c1ccc(cc1)C(=O)N,-0.672817,diverse set
IMG18719,CC(=O)c1c(C)oc2c3ccccc3c(cc12)NS(=O)(=O)c1ccccc1,1.319213,diverse set
IMG18632,NC(=O)c1ccc(/N=C\c2ccc(cc2)[N+](=O)[O-])cc1,-0.7691,diverse set
IMG18720,S=C1N/C(=C/c2ccc(Br)cc2)/C(=O)N1,-1.24018,diverse set
IMG18642,CCC(=O)NC(Nc1ccccc1Cl)(C(F)(F)F)C(F)(F)F,-0.742768,diverse set
IMG18729,Cc1ccc(cc1)/C(=N/NC(=S)Nc1cccc(C)c1)\C,-0.095515,diverse set
IMG18641,COC(=O)CCC(=O)Oc1ccc(cc1)[N+](=O)[O-],1.640456,diverse set
IMG18728,C/C(=N/NC(=O)c1cc(O)cc(O)c1)/C=C\c1ccccc1,0.042778,diverse set
IMG18640,NC(=O)c1ccc(cc1)\N=C/c1sccc1C,-0.766005,diverse set
IMG18727,Oc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc2ccccc2c1,0.592119,diverse set
IMG18639,Cc1cccc2/C(=N\NC(=O)N)\C(=O)Nc12,-0.869671,diverse set
IMG18726,Brc1ccc(O)c(/C=N\c2ccc(Cl)c(c2)[N+](=O)[O-])c1,0.408961,diverse set
IMG18638,COc1cc(/C=N\c2ccc(cc2)c2nc3ccc(C)cc3s2)ccc1OC(=O)C,1.377737,diverse set
IMG18725,CCn1c2ccccc2c2cc(/C=N\c3ccc(cc3)S(=O)(=O)N)ccc12,-2.611939,diverse set
IMG18685,CCCCCCNC(=O)c1ccc(cc1)c1ccccc1,-0.01908,diverse set
IMG18798,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C,-0.939301,diverse set
IMG18886,[O-][N+](=O)c1cccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)c1,-1.112177,diverse set
IMG18799,Nc1ccc(cc1)/C(=N/NC(=O)c1ccc(O)cc1)\C,-0.328893,diverse set
IMG18887,O=C(c1ccccc1)c1sc2nc(C)c(C)c(C)c2c1N,-0.076156,diverse set
IMG18800,Cc1ccccc1NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1ccccc1C,-1.077322,diverse set
IMG18888,C=CCc1c(Nc2ccc(OC)cc2)nc(SC)nc1C,-0.593549,diverse set
IMG18801,O=C(N\N=C\C=C/c1ccc(cc1)[N+](=O)[O-])c1ccncc1,-0.217939,diverse set
IMG18889,[O-][N+](=O)c1ccccc1C1SCC(=O)N1CC12CC3CC(CC(C3)C2)C1,0.635454,diverse set
IMG18802,Cc1ccc(cc1)C(=O)COC(=O)c1ccccc1Br,-0.185976,diverse set
IMG18686,CCC(=O)NC(Nc1ccc(Cl)c(Cl)c1)(C(F)(F)F)C(F)(F)F,1.919594,diverse set
IMG18773,COc1cc(/C=N\NC(=S)Nc2cccc(C)c2)ccc1OC,-0.026292,diverse set
IMG18921,Cc1oc(nc1C12CC3CC(CC(C3)C2)C1)c1ccccc1,0.433699,diverse set
IMG18834,COc1cccc(/C=N\NC(=O)COc2ccc(cc2)c2ccccc2)c1O,1.846564,diverse set
IMG18920,O=C(N/N=C/c1ccccc1)COc1ccc(Cl)cc1Cl,-0.604791,diverse set
IMG18833,O=S(=O)(Nc1ccccc1)c1ccc(cc1)C1CCCCC1,-1.260206,diverse set
IMG18919,O=C(Nc1cccc(c1)C(F)(F)F)c1cccc(n1)C(=O)Nc1cccc(c1)C(F)(F)F,-0.776433,diverse set
IMG18832,Oc1ccc(cc1)C(=O)N/N=C1\CCCC(C)C\1,-1.030405,diverse set
IMG18831,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cc(ccc1C)N(C)C,-0.603557,diverse set
IMG18922,Nc1c(Cl)cc(/N=C\c2ccc(cc2)\C=N/c2cc(Cl)c(N)c(Cl)c2)cc1Cl,2.008454,diverse set
IMG18835,Cc1ccc(cc1)P(=O)(O)c1ccc(C)cc1,1.532776,diverse set
IMG18769,COc1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1,-1.159709,diverse set
IMG18626,O=C(Nc1cc(cc(c1)c1nc2ccccc2o1)NC(=O)c1ccccc1)c1ccccc1,-1.685831,diverse set
IMG18713,Brc1ccc(O)c(/C=N\c2ccc(Br)c(Cl)c2)c1,-2.1e-05,diverse set
IMG18624,CCc1ccccc1NC(=O)C1C2C=CC(C2)C1C(=O)O,-0.848418,diverse set
IMG18711,O=C(c1ccc(cc1)\N=C/c1sccc1C)c1ccccc1,1.36288,diverse set
IMG18625,Cc1cccc(OP(=O)(O)Oc2cccc(C)c2C)c1C,-1.544918,diverse set
IMG18712,O=C(CCC(=O)O)Nc1ccc(C)c(I)c1,1.882743,diverse set
IMG18622,O=C1C2(C)CN3CC1(C)CN(C2)C3c1ccco1,-1.574776,diverse set
IMG18623,COc1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,0.418639,diverse set
IMG18710,O=C(N/N=C/c1cccs1)c1ccccc1O,3.092874,diverse set
IMG18894,O=C(NCc1ccco1)c1ccccc1Br,-0.005727,diverse set
IMG18807,Oc1ccccc1C1N(C)c2ccccc2N1C,-0.307228,diverse set
IMG18891,OC(=O)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc12,-0.019879,diverse set
IMG18804,CCc1nnc(s1)NC(=O)C1CCCCC1,1.64038,diverse set
IMG18890,Brc1ccc(cc1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O,0.41674,diverse set
IMG18803,S=C(Nc1ccccc1)N1CCN(CC1)C(=S)Nc1ccccc1,-0.088358,diverse set
IMG18893,Brc1ccc(cc1)NC(=S)NC(=O)C(C)(C)C,2.034202,diverse set
IMG18806,Brc1cncc(c1)C(=O)N/N=C\c1cccc2ccccc12,-1.035771,diverse set
IMG18892,O=C1N\C(=N\N=C/c2cccc(C)c2)\SC1Cc1cccc(c1)[N+](=O)[O-],0.163279,diverse set
IMG18805,COC(=O)c1ccc(/C=N\NC(=O)COc2c(C)ccc(C)c2C)cc1,0.015286,diverse set
IMG18935,Cl.OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1,-0.10542,diverse set
IMG18848,Cl.CC(C)N(CC#CCC1(O)c2ccccc2c2ccccc12)C(C)C,1.900591,diverse set
IMG18934,C/C(=N/NC(=O)c1ccccc1)/Cc1nc2ccccc2[nH]1,-1.397561,diverse set
IMG18847,O=C(ON=C1CCCC1)Nc1ccccc1,3.110743,diverse set
IMG18937,Fc1ccc(cc1)/C(=N\N=C1\SC(Cc2cccc(c2)[N+](=O)[O-])C(=O)N\1)\C,-2.027486,diverse set
IMG18850,COc1ccccc1\C=N/C12CN3CN(CN(C3)C2)C1,0.9532,diverse set
IMG18936,CNC(=O)c1c(=O)[nH]c2ccccc2c1O,-1.132393,diverse set
IMG18849,Clc1ccc(/C=N\c2cc(Cl)c(N)c(Cl)c2)c(Cl)c1,-0.070255,diverse set
IMG18938,O=C(COc1ccc(Cl)cc1)Nc1ccc(Br)cc1,-0.609896,diverse set
IMG18863,CCOC(=O)CCc1ccc(o1)C(=O)C(F)(F)F,0.851444,diverse set
IMG18950,CCCOc1ccc(cc1OC)C(=O)N1CCCCC1,-0.344887,diverse set
IMG18951,Clc1ccc2C(=O)N(c3cccc(C)n3)C(=O)c2c1,0.034612,diverse set
IMG18819,O=C1C2C3C=CC(C3)C2C(=O)N1c1nccs1,-0.827597,diverse set
IMG18906,CNC(=O)C1COc2ccccc2O1,2.125095,diverse set
IMG18907,O=C(CC1(O)OC(=CC1=O)c1ccccc1)c1ccccc1,1.640214,diverse set
IMG18656,Cc1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,1.238444,diverse set
IMG18743,O=C(N/N=C/C1CC2CCC1C2)Cc1ccccc1,0.800912,diverse set
IMG18655,[O-][N+](=O)c1cccc(c1)C1N2CC3(C)CN1CC(C)(C2)C3=O,0.800912,diverse set
IMG18658,Brc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.897989,diverse set
IMG18745,COc1cc(OC)c(Br)cc1/C=N\c1ccc(C)c(I)c1,1.146664,diverse set
IMG18657,Oc1ccccc1/C=N\N=C1c2ccccc2c2ccccc12,1.700146,diverse set
IMG18744,CN(C)c1ccc(\C=N/c2ccc(C)c(I)c2)cc1,-1.274833,diverse set
IMG18659,NC(=O)N/N=C1\C(=O)Nc2c(C)cc(Br)cc/12,2.072865,diverse set
IMG18746,CN(C)c1ccc(\C=N/c2ccc(cc2)S(=O)(=O)N)cc1,2.721419,diverse set
IMG18879,Cl.CN(C)C(C)C(=O)C12CC3CC(CC(C3)C2)C1,0.050423,diverse set
IMG18671,CN(C)c1ccc(\C=N/c2ccc(cc2)C(=O)N)cc1,0.458938,diverse set
IMG18758,Oc1cccc(/C=N\c2ccc(cc2)S(=O)(=O)N)c1,-0.937599,diverse set
IMG18672,NC(=S)N/N=C1\C(=O)Nc2c(Br)cc(C)cc/12,-0.405463,diverse set
IMG18759,Oc1ccc(cc1)\C=N/c1ccc(Br)c(Cl)c1,1.564673,diverse set
IMG18673,Brc1ccc(O)c(/C=N\c2ccc(cc2)C(=O)N)c1,-0.474673,diverse set
IMG18760,CCCC\C(=N/NC(=O)c1ccc(O)cc1)\C,-0.499556,diverse set
IMG18674,COC(=O)CCC(=O)NNC(=O)c1cccc(I)c1,-1.871482,diverse set
IMG18761,CC(C)C\C(=N\NC(=O)c1cc(O)cc(O)c1)\C,0.161235,diverse set
IMG18675,CCOC(=O)NC(Nc1nccc(C)c1)(C(F)(F)F)C(F)(F)F,1.277324,diverse set
IMG18762,S=C(N/N=C/c1cccc(c1)[N+](=O)[O-])Nc1cccc(C)c1,3.307584,diverse set
IMG18631,CCOC(=O)NC(Nc1cccc(c1)[N+](=O)[O-])(C(F)(F)F)C(F)(F)F,-0.942704,diverse set
IMG18718,COc1ccc(/C=N\NC(=S)Nc2cccc(C)c2)cc1,2.816317,diverse set
IMG18627,COc1cc(ccc1OC(=O)C)\C=N/N1C(=O)c2ccccc2C1=O,-0.03233,diverse set
IMG18714,Brc1ccc(/C=N\c2ccc(cc2)S(=O)(=O)N)s1,1.164272,diverse set
IMG18628,COc1ccccc1OCC(=O)N/N=C1\C(=O)Nc2ccc(C)cc/12,-0.032351,diverse set
IMG18715,Clc1cccc(\C=N/c2ccc(Cl)c(c2)[N+](=O)[O-])c1,-1.001106,diverse set
IMG18629,NC(=O)c1ccc(cc1)\N=C/c1c(C)[nH]c2ccccc12,0.244191,diverse set
IMG18716,C=CCC\C(=N/NC(=O)c1ccc(O)cc1)\C,-0.29932,diverse set
IMG18630,S=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])Nc1ccc(C)cc1,0.057514,diverse set
IMG18717,Oc1cc(O)cc(c1)C(=O)N\N=C(\C)/c1ccccc1,0.188595,diverse set
IMG18651,Cc1ccc(/C=N\c2ccc(cc2)C(=O)N)s1,0.573672,diverse set
IMG18738,CCC\C(=N\NC(=O)c1ccc(O)cc1)\c1ccccc1,0.030161,diverse set
IMG18652,COC(=O)CCC(=O)NN1C(=O)c2ccccc2C1=O,0.559871,diverse set
IMG18739,CC1CCC/C(=N/NC(=O)c2cc(O)cc(O)c2)/C1,-2.939442,diverse set
IMG18753,COc1ccc(cc1)C1CC(=O)CC(=O)C1C(=O)OC,0.789757,diverse set
IMG18752,Cc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c(O)c(Br)c1Br,-0.972749,diverse set
IMG18665,Brc1ccc(/C=N\c2ccc(cc2)C(=O)N)cc1,0.569333,diverse set
IMG18736,Cc1ccc(/C=N\c2ccc(cc2)S(=O)(=O)N)s1,2.012381,diverse set
IMG18878,COc1ccc(cc1)\C=C/C(=O)C12CC3CC(CC(C3)C2)C1,-0.24949,diverse set
IMG18791,CCOc1ccc(cc1)C1CNC(=O)C1,-1.243796,diverse set
IMG18877,C=CCc1c(C)nc(SC)nc1O,-1.132742,diverse set
IMG18790,O=C(N/N=C/c1c(C)nn(c2ccccc2)c1O)COc1ccc(C)cc1C,0.453,diverse set
IMG18876,COc1ccccc1C(CC(=O)c1ccccc1)CC(=O)c1ccccc1,-0.09672,diverse set
IMG18789,Brc1ccc(cc1)OC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1,0.112244,diverse set
IMG18875,O=C(N/N=C/c1ccc2OCOc2c1)C12CC3CC(CC(C3)C2)C1,-0.441238,diverse set
IMG18788,O=C(NNC(=S)Nc1ccc(C)cc1)Nc1ccc(Cl)cc1,2.762309,diverse set
IMG18787,CCOC(=O)C(C1CCCCC1)C(=O)Nc1cccc2ccccc12,0.07739,diverse set
IMG18896,Cc1ccc(cc1)C(O)(COc1ccc(F)cc1)c1ccc(C)cc1,0.432551,diverse set
IMG18808,O=C1N(c2nccs2)C(=O)c2cccc([N+](=O)[O-])c12,1.076507,diverse set
IMG18895,C/C(=N\OCCN1CCCCC1)/C1COc2ccccc2O1,1.090309,diverse set
IMG18940,CC(=O)N/N=C(/c1ccccc1)\C(O)c1ccccc1,-0.344494,diverse set
IMG18852,Cl.NCC(O)COc1ccc(C)cc1,0.126586,diverse set
IMG18939,CCCOc1ccc(cc1OC)C(=O)N1CCOCC1,0.313264,diverse set
IMG18709,Cc1cccc(c1)C(=O)O/N=C1\C(=O)N(C)c2ccccc/12,-0.202882,diverse set
IMG18708,S=C(NC(=O)c1ccc(cc1)c1ccccc1)Nc1c(=O)n(c2ccccc2)n(C)c1C,-1.44676,diverse set
IMG18621,NC(=O)c1ccc(cc1)\N=C/c1c(O)ccc2ccccc12,-1.114809,diverse set
IMG18911,CCCCC1CCCC/C/1=N\NC(=S)N,-1.276189,diverse set
IMG18824,Ic1c(onc1c1ccccc1)c1ccccc1,3.088659,diverse set
IMG18909,Cc1ccc(cc1)C(=O)c1sc2nc(C)c(C)c(C)c2c1N,3.025603,diverse set
IMG18822,CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc1ccc(Br)cc1,4.098948,diverse set
IMG18910,[O-][N+](=O)c1ccccc1/C=N\NC(=O)C12CC3CC(CC(C3)C2)C1,-0.430681,diverse set
IMG18823,O=C(N/N=C(\C)/c1cccs1)COc1ccc(Br)cc1[N+](=O)[O-],1.500812,diverse set
IMG18820,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)c1,-0.776433,diverse set
IMG18908,CC1CCCC/C/1=N/NC(=O)c1sc2ccccc2c1Cl,-3.542448,diverse set
IMG18821,CC/C(=N\NC(=S)Nc1ccc(C)cc1)/c1ccccc1,3.464369,diverse set
IMG18927,O=C(Oc1ccc2ccccc2c1)CN1C(=O)c2ccccc2C1=O,-0.015735,diverse set
IMG18840,O=C(NN=C(c1ccccc1)c1ccccc1)c1ccco1,1.238647,diverse set
IMG18925,Fc1ccc(cc1)S(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)c1ccc(F)cc1,1.709155,diverse set
IMG18838,COc1ccc(OC)c(/C=N\c2cc(Cl)c(N)c(Cl)c2)c1,-0.340473,diverse set
IMG18926,O=C(NC(Nc1ncccn1)C(Cl)(Cl)Cl)c1ccccc1,-0.568945,diverse set
IMG18839,Brc1cncc(c1)C(=O)N\N=C\C=C/c1cccc(c1)[N+](=O)[O-],-0.008523,diverse set
IMG18923,Oc1ccc2c(c1)oc(C)c(Oc1ccccc1)c2=O,-1.149152,diverse set
IMG18836,O=C(ON=C1CCCC1)Nc1ccc(Cl)cc1,5.433664,diverse set
IMG18924,OC(CN1CCCCCC1)Cn1c2ccccc2c2ccccc12,-0.375639,diverse set
IMG18837,COc1ccc(OC)c(c1)S(=O)(=O)c1ccc(C)c(C)c1,-1.308519,diverse set
IMG18901,Cl.OC(COCc1ccc(Cl)cc1)CNC(C)C,-1.314489,diverse set
IMG18941,Cc1ccc(/C=N\NC(=O)c2sc3cc(F)ccc3c2Cl)o1,-0.991488,diverse set
IMG18854,[NH4+].CC(C)c1ccc(cc1)OP(=O)([O-])C,0.310423,diverse set
IMG18853,OC(=O)c1cccnc1OCc1ccccc1,-0.127109,diverse set
IMG18943,Cl.Cc1occ(n1)C12CC3CC(CC(C3)C2)C1,-0.645737,diverse set
IMG18856,O=C(N/N=C/c1c(C)nn(c2ccccc2)c1O)COc1ccc(Cl)c(C)c1,-0.097251,diverse set
IMG18942,Brc1cncc(c1)C(=O)N/N=C\c1ccncc1,-0.819847,diverse set
IMG18855,NC(=S)N/N=C(\C)/CCS(=O)(=O)c1cc(Cl)ccc1Cl,-0.956634,diverse set
IMG18763,CCCCCCC(=O)N1C(C)CC(Nc2ccccc2)c2ccccc12,-0.782658,diverse set
IMG18944,Cl.COc1ccc(cc1CN1CCCCC1)C(=O)C,-0.108237,diverse set
IMG18857,[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)N1CCCCC1,1.490596,diverse set
IMG18676,NC(=O)c1ccc(cc1)NC(=O)C1CC1(c1ccccc1)c1ccccc1,-0.450708,diverse set
IMG18764,[Na+].COc1cc(c(CO)cc1OC)C1(CCCC1)C(=O)[O-],-0.576036,diverse set
IMG18817,C\C(=C/c1ccccc1)\C=N\NC(=O)c1cncc(Br)c1,-2.075495,diverse set
IMG18661,COc1ccccc1OCC(=O)N/N=C1/c2ccccc2N(C)C\1=O,-0.76843,diverse set
IMG18748,COc1ccc(cc1)\C=N/c1ccc(Br)c(Cl)c1,-0.527053,diverse set
IMG18660,COc1ccc(cc1)\C=N/c1ccc(cc1)C(=O)N,-0.595532,diverse set
IMG18747,CC(C)c1ccc(\C=N/c2ccc(cc2)S(=O)(=O)N)cc1,-0.954814,diverse set
IMG18663,COC(=O)CCC(=O)NNC(=O)c1ccc(Br)cc1,-1.542945,diverse set
IMG18750,Oc1cc(O)cc(c1)C(=O)N\N=C(\C)/C1CC1,-2.103367,diverse set
IMG18880,OCC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc12,0.478184,diverse set
IMG18749,Oc1ccc(cc1)C(=O)N\N=C(\C)/CCc1ccccc1,-1.208274,diverse set
IMG18741,Cc1ccc(cc1)S(=O)(=O)N(C(=O)C)c1ccccc1OC(=O)C,-0.771569,diverse set
IMG18654,Oc1ccc(/C=N\c2ccc(cc2)C(=O)N)cc1,0.597638,diverse set
IMG18664,CCOC(=O)NC(Nc1nccs1)(C(F)(F)F)C(F)(F)F,-0.814402,diverse set
IMG18883,O=C(COc1cccc(C)c1)Nc1ccc(cc1)NC(=O)C,-0.026292,diverse set
IMG18796,O=c1[nH]c2cccnc2n1c1ccccc1,-0.327793,diverse set
IMG18615,[O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)NC(=O)C(C)(C)C,-1.167161,diverse set
IMG18702,COc1cccc(/C=N\c2ccc(Br)c(Cl)c2)c1O,2.1e-05,diverse set
IMG18612,COc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O,0.072929,diverse set
IMG18699,COc1cc(OC)ccc1/C=N\OC(=O)C,-1.056106,diverse set
IMG18611,O=C1C2(C)CN3CC1(C)CN(C2)C3c1ccccc1,0.154026,diverse set
IMG18614,COc1ccc(cc1)NC1=CC(=O)CC(C1)c1ccccc1,-0.853372,diverse set
IMG18701,Oc1ccc(cc1)\C=N/c1ccc(C)c(I)c1,1.018405,diverse set
IMG18613,O=C(N/N=C(\C)/c1ccccc1C(=O)O)c1cc2ccccc2cc1O,1.399012,diverse set
IMG18700,O=C(c1ccc(cc1)\N=C/c1c(C)[nH]c2ccccc12)c1ccccc1,-0.365837,diverse set
IMG18697,CC(Nc1c(cc([N+](=O)[O-])c2ccccc12)[N+](=O)[O-])c1ccccc1,1.833277,diverse set
IMG18610,COc1ccc(/C=N\c2ccc(cc2)C(=O)N)cc1OC,-0.600787,diverse set
IMG18698,O=C1Cc2cccc3c2N1C(C)(C)CC3(C)c1ccccc1,-0.034612,diverse set
IMG18620,Oc1cccc(c1)C(=O)N/N=C1\C(=O)N(C)c2ccc(Br)cc/12,0.094594,diverse set
IMG18707,CCOc1ccc(cc1)C(=O)NNC(=O)c1ccccc1,0.22322,diverse set
IMG18617,COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(C)cccc/23)cc1,-0.032309,diverse set
IMG18704,Clc1ccc(cc1)NC(=O)Nc1ccc(C)c(I)c1,0.727695,diverse set
IMG18616,COc1ccc(\N=C/c2ccc(OC(=O)C)c(OC)c2)cc1,-1.069543,diverse set
IMG18703,COc1cc(OC)c(Br)cc1/C=N\c1ccc(cc1)S(=O)(=O)N,1.33719,diverse set
IMG18619,S=C(N/N=C(\C)/c1ccc(O)cc1)Nc1ccc(C)cc1,1.613439,diverse set
IMG18706,Oc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)C(C)C,-1.712998,diverse set
IMG18618,CCn1c2ccccc2c2cc(/C=N\c3ccc(cc3)C(=O)N)ccc12,-2.867534,diverse set
IMG18705,S=C(N/N=C(\C)/c1cccc(c1)[N+](=O)[O-])Nc1ccc(C)cc1,1.948109,diverse set
IMG18648,Brc1cc(C)c2NC(=O)\C(=N\NC(=O)c3ccccc3)/c2c1,-0.837721,diverse set
IMG18735,COc1ccc(cc1)\C=N/c1ccc(cc1)S(=O)(=O)N,0.502336,diverse set
IMG18644,Brc1ccc(cc1)C1N2CC3(C)CN1CC(C)(C2)C3=O,-2.801178,diverse set
IMG18645,CCO/N=C1/CC(C)(C)Cc2[nH]nc(CCC)c\12,-0.289135,diverse set
IMG18732,O=C(N/N=C/c1cccs1)Cc1ccccc1,0.483465,diverse set
IMG18646,Clc1ccc(NC(=O)Nc2scc(n2)c2ccccc2)c(Cl)c1,-2.420572,diverse set
IMG18733,COc1ccc(cc1)\C=N/c1ccc(C)c(I)c1,-1.246529,diverse set
IMG18647,O=C(Nc1ccc(cc1)C(=O)C)c1cccs1,3.970842,diverse set
IMG18734,Oc1ccc(/C=N\c2ccc(C)c(I)c2)c(O)c1,-1.245294,diverse set
IMG18881,Cc1ccc(cc1)CC1S\C(=N\c2ccccc2)\NC1=O,-0.030161,diverse set
IMG18794,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])COc1cc(C)c(Cl)c(C)c1,-0.005278,diverse set
IMG18882,Fc1ccc(cc1)c1nn(cc1/C=N\c1ccccc1)c1ccccc1,1.322133,diverse set
IMG18795,Brc1cncc(c1)C(=O)N/N=C\c1c(C)[nH]c2ccccc12,-0.01908,diverse set
IMG18681,O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1cccnc1,-0.033665,diverse set
IMG18768,O=C(Nc1ccc(cc1)S(=O)(=O)N)c1ccc(cc1)c1ccccc1,-0.595242,diverse set
IMG18680,O=C(N/N=C(\C)/c1ccccc1C(=O)O)c1ccccc1,0.798752,diverse set
IMG18767,Brc1ccc(O)c(/C=N\c2ccc(C)c(I)c2)c1,-0.095486,diverse set
IMG18679,COc1ccc(cc1)\C=C/C(=O)c1ccccc1O,-0.579259,diverse set
IMG18766,Oc1ccc2ccccc2c1/C=N\c1ccc(C)c(I)c1,0.076156,diverse set
IMG18678,O=C1C=C(CC(C1)c1ccccc1)Nc1ccccc1C,-0.522334,diverse set
IMG18765,O=C(N/N=C/C1CC2CCC1C2)C1CC2CCC1C2,0.07739,diverse set
IMG18677,CN(C)c1ccc(cc1)C1N2CC3(C)CN1CC(C)(C2)C3=O,-0.268362,diverse set
IMG18792,O=C(Nc1c(C)n(C)n(c2ccccc2)c1=O)c1cccc(c1)[N+](=O)[O-],-0.108923,diverse set
IMG18662,Clc1cccc(/C=N\c2ccc(cc2)C(=O)N)c1,0.199616,diverse set
IMG18793,Clc1ccc(Cl)c(c1)S(=O)(=O)N/N=C/c1ccccc1,-0.108944,diverse set
IMG18742,Cl.CCC1(C)OCCC(CC(=O)OC(C)CN(C)C)(C1)c1ccccc1,-0.737822,diverse set
IMG18751,COc1ccc(cc1)/C(=N/NC(=S)Nc1cccc(C)c1)\C,0.005727,diverse set
IMG18865,COC1(c2ccccc2)c2ccccc2Oc2ccccc12,-0.41487,diverse set
IMG18778,[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NCc1ccccc1,-0.378781,diverse set
IMG18866,Cl.CCCCOc1ccc(CC(=N)N)cc1Cl,-1.278015,diverse set
IMG18779,O=C(N/N=C(\C)/c1cccs1)COc1ccc(C)cc1C,-0.038025,diverse set
IMG18776,COc1cccc(NC(=O)CCCc2ccccc2)c1,0.277869,diverse set
IMG18864,Brc1ccc(o1)C(=O)N/N=C/c1ccc2OCOc2c1,0.623621,diverse set
IMG18777,S=C(N/N=C/c1c(C)[nH]c2ccccc12)Nc1ccc(C)cc1,-0.321855,diverse set
IMG18867,CC1SC(NC1=O)c1ccccc1,-0.394764,diverse set
IMG18780,CSc1nc2c3ccccc3CC3(CCCC3)c2c(=O)n1c1ccccc1,-1.216193,diverse set
IMG18900,COc1ccc(cc1)N1C(=O)CC(N2CCN(C/C=C/c3ccccc3)CC2)C1=O,-0.922898,diverse set
IMG18813,Cc1ccc(cc1)C(=O)COC(=O)c1ccc(Br)cc1,-0.015569,diverse set
IMG18897,O=S(=O)(N1CCOCC1)c1cccc2cccnc12,-0.07739,diverse set
IMG18810,Oc1ccc(cc1)C(=O)N\N=C(\C)/c1cccc(N)c1,-0.84999,diverse set
IMG18809,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(Br)c1,-0.07739,diverse set
IMG18899,Oc1ccccc1/C=N\c1ccc(cc1)c1nc2ccccc2s1,0.095486,diverse set
IMG18812,COc1ccc(OCC(=O)N/N=C(\C)/c2cccs2)c(Br)c1,-0.739036,diverse set
IMG18898,Brc1ccc(cc1)NC(=O)c1sc2nc(C)c(C)c(C)c2c1N,1.995887,diverse set
IMG18811,O=S(=O)(N1CCCCC1)c1ccc(cc1)Sc1ccc(cc1)S(=O)(=O)N1CCCCC1,0.13034,diverse set
IMG18871,O=C(CSc1nc2ccccc2s1)c1ccccc1,0.485356,diverse set
IMG18784,Brc1cncc(c1)C(=O)N/N=C\c1c[nH]c2ccccc12,0.008523,diverse set
IMG18870,O=C1N\C(=N/c2ccccc2)\SC1Cc1ccccc1,-0.694062,diverse set
IMG18783,Brc1cncc(c1)C(=O)N\N=C\C=C/c1ccc(cc1)[N+](=O)[O-],-0.150552,diverse set
IMG18869,Fc1ccc(cc1)\C=N/c1c(C)n(C)n(c2ccccc2)c1=O,1.024414,diverse set
IMG18782,C/C(=N\NC(=S)N)/CCS(=O)(=O)c1ccc(Br)cc1,0.783038,diverse set
IMG18868,Cl.CN(C)CCOC(=O)C12CC3(C)CC(C)(CC(C)(C3)C2)C1,0.596654,diverse set
IMG18781,O=c1ccc2cc(/N=C\c3ccc(cc3)N(C)C)ccc2o1,-0.08132,diverse set
IMG18872,n1ccc(cc1)c1nc2cnccc2[nH]1,1.211443,diverse set
IMG18785,O=C(O/N=C/c1ccccc1)Nc1ccccc1,3.675956,diverse set
IMG18841,[I-].CC[n+]1c2cc(Cl)c(Cl)cc2n(CC)c1/C=C\Nc1ccccc1,-0.835136,diverse set
IMG18928,CCCOc1ccc(cc1)C1(CCCC1)C(=O)O,1.253176,diverse set
IMG18929,CC(=O)NC\C(=N/NC(=O)c1ccccc1O)\C,0.768295,diverse set
IMG18916,COc1ccc(OCC(=O)NCCc2ccccc2)cc1,-0.015735,diverse set
IMG18829,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccnc1,0.201391,diverse set
IMG18915,O=C(N/N=C/c1ccc(cc1)c1ccccc1)c1ccccc1O,0.986938,diverse set
IMG18828,Brc1cncc(c1)C(=O)N/N=C/c1ccc(o1)c1cccc(c1)C(F)(F)F,-0.008523,diverse set
IMG18914,O=C1N\C(=N/c2ccccc2)\S/C/1=C/c1ccccc1,-1.05686,diverse set
IMG18827,O=C(CNC(=O)c1ccc2OCOc2c1)N/N=C(\C)/c1ccc(Cl)cc1,0.005278,diverse set
IMG18913,OC(CN1CCOCC1)Cn1c2ccccc2c2ccccc12,-1.412895,diverse set
IMG18826,COc1ccc(OC)c(c1)S(=O)(=O)c1ccc(Br)cc1,-0.271263,diverse set
IMG18912,OC(=O)CNS(=O)(=O)c1c(C)cc(C)cc1C,-0.284772,diverse set
IMG18825,CCCCOc1nc(nc(n1)N1CCOCC1)N1CCOCC1,-0.616994,diverse set
IMG18653,CCOC(=O)NC(Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F,-0.094594,diverse set
IMG18740,S=C(N\N=C(\C)/c1cccc(N)c1)Nc1cccc(C)c1,1.589915,diverse set
IMG18797,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccccc1c1ccccc1,0.364439,diverse set
IMG18884,Cl.CC(N)C1COc2ccccc2O1,-0.48614,diverse set
IMG18885,O=C(NNC(=O)Cc1ccccc1)CCC(=O)O,0.066234,diverse set
IMG18649,COc1cc(/C=N\c2ccc(cc2)Oc2ccccc2)ccc1OC(=O)C,0.815779,diverse set
IMG18650,NC(=O)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc/12,-0.048621,diverse set
IMG18737,[O-][N+](=O)c1cc(ccc1Cl)\N=C/c1cccc2ccccc12,0.019879,diverse set
IMG18933,Cl.CCOc1ccc(cc1CN(CC)CC)C(=O)C,-0.141591,diverse set
IMG18846,[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)NC1CCCCC1,0.074235,diverse set
IMG18842,CCOC(=O)C(Cc1ccccc1)C(=O)Nc1ccc(Br)cc1,0.18529,diverse set
IMG18930,[O-][N+](=O)c1ccc2c(sc(C(=O)N3CCOCC3)c2Cl)c1,0.876794,diverse set
IMG18843,O=C(N/N=C(/Cc1ccccc1)\C(F)(F)F)c1ccccc1,-0.414434,diverse set
IMG18931,Brc1cncc(c1)C(=O)N/N=C\C=C/c1ccccc1,0.356931,diverse set
IMG18844,NC(=S)N/N=C(\C)/CCS(=O)(=O)c1ccc(Cl)c(Cl)c1,0.047268,diverse set
IMG18932,OCCNC(=O)C12CC3CCC(CC(C3)C2)C1,-0.333338,diverse set
IMG18845,O=C(COc1ccccc1Cl)N/N=C(\C)/c1cccs1,2.808287,diverse set
IMG18607,Brc1ccc(/C=N\c2ccc(cc2)C(=O)N)s1,-0.106124,diverse set
IMG18694,Oc1ccc(cc1)C(=O)N\N=C(\C)/C1CC1,0.041868,diverse set
IMG18608,CCCCOC(=O)N1C2C=CC(C2)C1(C(F)(F)F)C(F)(F)F,-1.157181,diverse set
IMG18695,Oc1ccc(cc1)C(=O)N/N=C/c1c(C)[nH]c2ccccc12,-1.717604,diverse set
IMG18605,O=C(N1CCCCCC1)c1ccc(cc1)c1ccccc1,-0.555521,diverse set
IMG18692,Brc1ccc(/C=N\c2ccc(cc2)S(=O)(=O)N)cc1,-0.050423,diverse set
IMG18606,O=C(N/N=C(\C)/c1ccccc1O)c1ccccc1O,0.135961,diverse set
IMG18693,COc1cc(\C=N/c2ccc(C)c(I)c2)cc(OC)c1OC,-0.14129,diverse set
IMG18609,NC(=O)N/N=C1\C(=O)N(C)c2c(C)cc(Br)cc/12,-0.947267,diverse set
IMG18696,CCOc1ccc(cc1)C(=O)NNC(=O)c1cccc(C)c1,3.503257,diverse set
IMG18600,O=C1C2(C)CN3CC1(C)CN(C2)C13CCCC1,2.223931,diverse set
IMG18601,O=C1CC(C)(C)CC(=O)C1=CNC1CCCCC1,0.2412,diverse set
IMG18688,CC(C)COC(=O)C1=C(C)NC(=S)NC1c1ccc(cc1)N(C)C,2.223931,diverse set
IMG18602,O=C(N/N=C(\C)/c1ccccc1C(=O)O)c1ccncc1,0.011398,diverse set
IMG18689,COc1cc(OC)c(Br)cc1/C=N\c1ccc(cc1)C(=O)c1ccccc1,-0.543318,diverse set
IMG18603,COc1ccccc1NC1=CC(=O)CC(C1)c1ccccc1,-0.512226,diverse set
IMG18690,[O-][N+](=O)c1ccc(\C=N/c2ccc(C)c(I)c2)cc1,-0.71496,diverse set
IMG18604,c1ccc(cc1)/C=N\Nc1scc(n1)c1ccccc1,2.285752,diverse set
IMG18691,COc1ccc(\C=N/c2ccc(Br)c(Cl)c2)cc1O,-0.350337,diverse set
IMG19083,O=C(NC1c2ccccc2Oc2ccccc12)c1ccc(Cl)c(c1)[N+](=O)[O-],0.66839,diverse set
IMG19082,Clc1cccc(c1)C(=O)NN=C1CCCCC1,-0.197334,diverse set
IMG18995,COc1cccc(/C=N\NC(=O)CNc2ccc(I)cc2)c1O,-0.279557,diverse set
IMG18988,CCc1nc(C)cc(CN(C)C)c1O,0.048626,diverse set
IMG19075,COc1ccc(/C=N\NC(=O)C2COc3ccccc3O2)cc1I,-1.246778,diverse set
IMG18987,O=C(NCc1ccco1)c1ccc(cc1)[N+](=O)[O-],-0.457264,diverse set
IMG19074,COc1ccc(cc1Cl)c1ccc(/C=N\NC(=O)C2COc3ccccc3O2)o1,-2.206572,diverse set
IMG18986,O=C(NNC(=O)c1sc2ccccc2c1Cl)c1ccccc1,0.125544,diverse set
IMG19073,CCN(CC)C(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1,0.738059,diverse set
IMG18985,Brc1ccc(O)c(c1)C(=O)N/N=C/c1cccnc1,0.013085,diverse set
IMG19127,Brc1cc2nc(C)n(c3ccccc3)c2cc1Br,0.571138,diverse set
IMG18989,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc2OCOc2cc1Br,-0.398736,diverse set
IMG19076,Oc1ccc(cc1)CCc1nc(C)ccc1O,3.196427,diverse set
IMG19124,Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)c1ccccc1,0.017859,diverse set
IMG19036,CCC(=O)Nc1nc2ccccc2n1CCN1CCOCC1,-0.639922,diverse set
IMG19123,COc1ccc(/C=N\NC(=O)Cc2c[nH]c3ccccc23)cc1,0.119886,diverse set
IMG19035,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccncc1,-0.679353,diverse set
IMG19122,CN1CCN(CC1)C(=O)Nc1ccc(C)cc1,3.944741,diverse set
IMG19034,CC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1,-0.528523,diverse set
IMG19226,CCOC(=O)C1CCCN(C1)Cc1ccc(OC)c(OC)c1OC,-0.020511,diverse set
IMG19138,COc1ccc(\N=C/c2ccc(o2)c2ccccc2Cl)cc1,-0.063126,diverse set
IMG19225,COc1ccc(CN2CCSCC2)c(OC)c1,0.562297,diverse set
IMG19270,Ic1cccc(c1)C(=O)N/N=C/c1ccccc1O,0.716486,diverse set
IMG19182,Oc1ccc2c(c1)c(C(=O)C)c(C)n2C,1.036005,diverse set
IMG19269,COc1cc(ccc1OC)C(=O)N1CCCC1,-0.330305,diverse set
IMG19020,O=C(NCCc1ccccc1)c1ccc(Cl)c(Cl)c1,2.878322,diverse set
IMG19107,COc1ccc(cc1N)c1nc2cc(C)ccc2o1,2.215413,diverse set
IMG19021,Ic1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O,-0.961386,diverse set
IMG19108,O=C(N/N=C(\C)/c1cccs1)C1COc2ccccc2O1,-0.083991,diverse set
IMG19018,O=C(/C=C\c1ccccn1)c1c(C)cc(C)[nH]c1=O,-1.721194,diverse set
IMG19019,CC(CCCCC)NC(=O)c1ccc(Br)o1,1.288331,diverse set
IMG19106,CCOC(=O)C1CCCCN1Cc1cccc(F)c1,4.435778,diverse set
IMG19022,O=C1NC(=C(C(=O)OCc2ccccc2)C(N1)c1ccccc1)C,-1.951947,diverse set
IMG19109,Cc1cccc(c1)NC(=O)c1cc2ccccc2cc1O,1.100015,diverse set
IMG19297,[O-][N+](=O)c1cccc(CN2CCN(CC2)Cc2ccc3OCOc3c2)c1,1.10196,diverse set
IMG19210,CCOc1ccccc1CN1CCN(CC1)c1ccccc1OC,1.178878,diverse set
IMG19298,CCOc1ccccc1N1CCN(CC1)Cc1ccc(F)cc1F,-0.866255,diverse set
IMG19211,CCOC(=O)C1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-],1.209115,diverse set
IMG19299,CN1CCN(CC1)Cc1ccc(C)cc1C,0.378755,diverse set
IMG19212,CN1CCN(CC1)Cc1sccc1C,-0.199987,diverse set
IMG19300,CC(=O)Nc1cccc(c1)NC(=O)C(Cl)Cl,-0.085405,diverse set
IMG19213,Cc1cccc(c1)C(=O)Nc1ccc(cc1)C(C)C,5.378774,diverse set
IMG19301,Clc1cccc(c1)NC(=O)c1cccc(Br)c1,1.347036,diverse set
IMG19214,COc1ccc(cc1)N1CCN(CC1)Cc1cccc2ccccc12,0.092478,diverse set
IMG19257,CCN1CCN(CC1)Cc1ccc(CC)cc1,-0.056937,diverse set
IMG19170,CCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1,-0.768295,diverse set
IMG19166,COc1ccc(CN2CCN(CC2)c2cccc(C)c2C)c(OC)c1,-0.587229,diverse set
IMG19254,Clc1ccc(cc1)N1CCN(CC1)Cc1cccc(Br)c1,-1.183829,diverse set
IMG19167,O/N=C/c1ccc(OCc2ccccc2)cc1,6.866739,diverse set
IMG19255,COc1ccc(CN2CCN(CC2)c2ccccc2)cc1O,0.423314,diverse set
IMG19168,COc1ccc(CN2CCN(CC2)c2cccc(Cl)c2)c(OC)c1,0.025639,diverse set
IMG19256,COc1ccccc1CN1CCC(CC1)Cc1ccccc1,0.68342,diverse set
IMG19126,O=C(N/N=C/c1cccc(I)c1)CSc1ccccn1,0.248613,diverse set
IMG19039,CN1CCN(CC1)C(=O)C(F)(F)C(F)(F)OC(F)(F)F,-0.376809,diverse set
IMG19071,Clc1cccc(c1)C(=O)N/N=C/c1nc2ccccc2[nH]1,-0.06012,diverse set
IMG18984,O=C(N/N=C/c1ccccc1F)CNc1ccc(I)cc1,0.219791,diverse set
IMG19072,CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1,-0.642928,diverse set
IMG18994,O=C(CCCNc1ccccc1)N/N=C/c1cccc(Br)c1,0.474062,diverse set
IMG19081,O=C(N/N=C/c1ccc(Cl)c(Cl)c1)CSc1ccccn1,0.280087,diverse set
IMG18993,Cc1cc(C)n2nc(nc2n1)C(=O)N\N=C(\C)/c1ccccc1,-0.939106,diverse set
IMG19080,COc1ccc(NC(=O)Oc2c(Br)cc(C)cc2Br)cc1Cl,-0.428088,diverse set
IMG18992,CC(C)\C=N\NC(=O)c1cccc(c1)N1CCCC1=O,-0.180536,diverse set
IMG19079,COc1cccc(/C=N\NC(=O)Cc2ccccc2)c1,2.389938,diverse set
IMG18991,Clc1ccc(Cl)c(c1)NC(=O)c1ccncc1,-0.038901,diverse set
IMG19078,Clc1c(cccc1Cl)/C=N\c1ccc(cc1)N1CCOCC1,-1.390004,diverse set
IMG18990,O=C(NC1CCCCC1)c1sc2ccccc2c1Cl,2.646861,diverse set
IMG19077,COc1ccc(O)c(/C=N\NC(=O)c2ccc(cc2)N2CCCC2=O)c1,-0.870322,diverse set
IMG19037,COCc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCCC1,-0.312092,diverse set
IMG19150,CCCCCCCC/N=C/c1cccc(O)c1,-0.258869,diverse set
IMG19238,O=C(N/N=C/c1ccccc1Br)CN1CCSCC1,-0.077095,diverse set
IMG19151,COc1cc(/C=N\NC(=O)CCN2CCN(C)CC2)cc(OC)c1O,-0.146409,diverse set
IMG19239,O=C(CC(=O)C)Nc1ccc(F)c(F)c1,-0.66786,diverse set
IMG19152,COc1ccccc1CC(CC(=O)O)C(=O)O,-0.729217,diverse set
IMG19240,CCOc1cc(ccc1O)CN1CCN(CC1)c1ccccc1Cl,-0.613398,diverse set
IMG19153,Oc1ccc(cc1)\C=N/N(C)c1cc(C)nc(n1)c1ccccc1O,2.311605,diverse set
IMG19241,COc1ccccc1N1C(=O)CSC1=O,0.027408,diverse set
IMG19154,CN1CCN(CC1)CCC(=O)N/N=C/c1ccccc1,0.596777,diverse set
IMG19038,Clc1ccc(/C=N\NC(=O)c2ccc(cc2)N2CCCC2=O)c(Cl)c1,-0.528523,diverse set
IMG19125,OC(=O)CCCNc1ncnc2sc3CCCCc3c12,-0.179298,diverse set
IMG19273,O=C(/C=C\c1ccccc1)Nc1cccc(c1)C(F)(F)F,0.141989,diverse set
IMG19186,CCOc1ccccc1N1CCN(CC1)Cc1ccc(OC)cc1,-1.278606,diverse set
IMG19272,CCOC(=O)C1CCCCN1Cc1ccccc1OCC,2.803526,diverse set
IMG19185,OC(=O)c1ccc(cc1)N1CCC(=N1)c1ccccc1,3.647502,diverse set
IMG19271,O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccc2ccccc12,-0.227041,diverse set
IMG19184,CN1CCN(CC1)CCC(=O)N/N=C/c1ccc(cc1)C(C)C,5.859909,diverse set
IMG19183,Ic1ccc(cc1)\N=C/c1ccc(s1)[N+](=O)[O-],-0.046681,diverse set
IMG19274,CCOC(=O)C1CCCN(C1)Cc1cc(Br)ccc1OC,-0.484671,diverse set
IMG19187,CN1CCN(CC1)CCC(=O)N/N=C/c1ccc(O)cc1,8.594828,diverse set
IMG19121,COc1ccc(\C=N/c2ccc3nc([nH]c3c2)c2ccc(Cl)cc2Cl)cc1O,0.118825,diverse set
IMG18978,COc1cc(ccc1O)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCc1ccccc1,1.368078,diverse set
IMG19065,O=C1CC(C)(C)CC(=O)C1=CNc1ccc(F)c(Cl)c1,0.617642,diverse set
IMG18976,O=C(NC12CC3CC(CC(C3)C2)C1)c1ccco1,-0.138983,diverse set
IMG19063,O=C(N/N=C/c1ccc(o1)c1cccc(c1)C(F)(F)F)C1COc2ccccc2O1,-0.258692,diverse set
IMG18977,CCCCCCNS(=O)(=O)c1ccccc1,-0.176292,diverse set
IMG19064,Brc1ccc(/C=N\NC(=O)C2COc3ccccc3O2)cc1,0.157903,diverse set
IMG18974,COc1ccc(cc1)N1C(=S)S\C(=C\C=C/c2ccccc2)\C1=O,1.598832,diverse set
IMG18975,C/C(=N\NC(=O)c1sc2ccccc2c1Cl)/Cc1ccccc1,0.081692,diverse set
IMG19062,C1CCCN(CC1)Cc1ccc2OCOc2c1,-0.57326,diverse set
IMG19246,Brc1ccc2c(c1)c1CCCc3nccn2c13,-0.172933,diverse set
IMG19159,COc1cc(OC)ccc1CN1CCc2ccccc2C1,0.021042,diverse set
IMG19243,Clc1cccc(c1)N1CCN(CC1)Cc1cccc(Cl)c1Cl,-0.213425,diverse set
IMG19156,C/C=C/C(=O)Nc1ccccc1OC,-0.491921,diverse set
IMG19242,COc1ccc(Br)cc1CN1CCC(O)CC1,0.306257,diverse set
IMG19155,[O-][N+](=O)c1ccc(CN2CCN(CC2)Cc2ccccc2)o1,0.021042,diverse set
IMG19245,Cc1ccccc1CN1CCN(CC1)c1ccccc1C,1.110624,diverse set
IMG19158,Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1C,0.961739,diverse set
IMG19244,Oc1ccccc1/C=N\c1ccc(C)c(Br)c1,-0.235882,diverse set
IMG19157,COc1ccc(CN2CCSCC2)c(OC)c1OC,2.263509,diverse set
IMG19287,Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-0.236059,diverse set
IMG19200,COc1cc(CN2CCN(CC2)c2ccc(F)cc2)c(cc1OC)[N+](=O)[O-],-0.333488,diverse set
IMG19286,COc1ccc(CN2CCN(C)CC2)c(OC)c1C,-1.164909,diverse set
IMG19199,Clc1cccc(CN2CCN(CC2)c2cccc(Cl)c2)c1.OC(=O)C(=O)O,0.722675,diverse set
IMG19289,COc1ccc(cc1)NC(=O)C1CCCCC1C(=O)O,-0.903742,diverse set
IMG19202,COc1cccc(CN2CCSCC2)c1OC,-0.87156,diverse set
IMG19288,CCOc1ccccc1CN1CCN(CC1)c1ccc(Cl)cc1,-0.439582,diverse set
IMG19201,CCN(C(=O)/C=C\c1cccc(c1)[N+](=O)[O-])c1ccccc1,2.059809,diverse set
IMG19290,COc1cc(C)c(CN2CCC(O)CC2)cc1C.OC(=O)C(=O)O,-0.557699,diverse set
IMG19215,n1ccc(cc1)\C=N/c1cccc2CCCCc12,0.063126,diverse set
IMG19302,Clc1ccccc1N1CCN(CC1)Cc1ccsc1,-0.759985,diverse set
IMG19303,COc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.98066,diverse set
IMG19171,Ic1cccc(c1)C(=O)Nc1cccc(c2oc3ccc(C)cc3n2)c1C,1.194085,diverse set
IMG19258,COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)N(C)C,0.733108,diverse set
IMG19259,COc1c(OC)ccc(CN2CCN(CC2)c2ccc(Cl)cc2)c1OC,2.323099,diverse set
IMG19008,Brc1ccc(o1)C(=O)Nc1ccc2ccccc2c1,1.350927,diverse set
IMG19095,Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,2.144508,diverse set
IMG19007,Brc1cc(Br)c(O)c(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,3.592333,diverse set
IMG19010,Brc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O,0.187609,diverse set
IMG19097,CC/C(=N\NC(=O)C1COc2ccccc2O1)/c1ccccc1,-1.288862,diverse set
IMG19009,Brc1ccc(o1)C(=O)N(C1CCCCC1)C1CCCCC1,-0.680414,diverse set
IMG19096,Nc1ccc2oc(nc2c1)c1ccc(cc1)C(C)(C)C,0.10521,diverse set
IMG19011,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1,-0.621886,diverse set
IMG19098,[O-][N+](=O)c1cc(ccc1NCCc1ccccc1)[N+](=O)[O-],-0.104856,diverse set
IMG19231,[O-][N+](=O)c1ccc(cc1)CN1CCSCC1,0.008841,diverse set
IMG19023,[O-][N+](=O)c1c(=O)oc2ccccc2c1NCCN1CCCC1,-1.803416,diverse set
IMG19110,O=C(CCCNc1ccc(C)cc1)N/N=C/c1ccco1,0.473532,diverse set
IMG19024,Clc1ccc(c(Cl)c1)C(=O)N1CCCc2ccccc12,1.304953,diverse set
IMG19111,COc1ccc(cc1)NC(=O)O/N=C/c1ccccc1,4.480514,diverse set
IMG19025,O=C(CCCNc1cccc(C)c1)N/N=C/c1ccc(cc1)N(C)C,-1.371615,diverse set
IMG19112,CCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1,-1.698207,diverse set
IMG19026,O=C(N/N=C/c1ccc(Cl)cc1)CNc1ccc(I)cc1,-1.768052,diverse set
IMG19113,Fc1cccc(c1)NS(=O)(=O)c1ccc(cc1)c1ccccc1,-0.8949,diverse set
IMG19027,O=C1CCCN1c1cccc(c1)C(=O)N\N=C\C=C/c1ccccc1,0.912583,diverse set
IMG19114,S=C1NC(=C(C(=O)C)C(N1)c1ccco1)C,-1.454191,diverse set
IMG18983,O=C(OCC1CCCN2CCCCC12)c1ccccc1,0.43021,diverse set
IMG19070,O=C(N/N=C/c1ccccc1)CSc1ccccn1,-0.125898,diverse set
IMG18979,OC1CCN(CC1)CC(=O)Nc1c(C)cc(C)cc1C,1.878743,diverse set
IMG19066,O=C1CC(C)(C)CC(=O)C1=CNCc1cccnc1,-0.008841,diverse set
IMG18980,O=C(NCCN1CCOCC1)Cc1ccccc1,-0.625953,diverse set
IMG19067,Cc1ccc2oc(nc2c1)c1cccc(NC(=O)c2ccccc2)c1,-0.70959,diverse set
IMG18981,Cc1ccc(cc1)NCC(=O)c1ccc(cc1)c1ccccc1,-0.405455,diverse set
IMG19068,O=C(N/N=C/c1c[nH]nc1c1ccccc1)C1CC1(c1ccccc1)c1ccccc1,-0.188847,diverse set
IMG18982,O=C(N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)c(Cl)c1,-0.439758,diverse set
IMG19069,Brc1ccc(OC(=O)NC(=O)c2ccccc2)c(Br)c1,0.07126,diverse set
IMG19003,O=C1CCCN1c1cccc(c1)C(=O)NN=C1CCCCC1,1.112039,diverse set
IMG19090,O=C(N/N=C/c1ccccc1F)Cc1ccccc1,-0.119886,diverse set
IMG19004,O=C(N/N=C/c1ccc(Cl)cc1Cl)CNc1ccc(I)cc1,-0.008664,diverse set
IMG19091,O=C(Nc1cccc(C)c1)Oc1c(C)cc(Br)cc1Br,2.856219,diverse set
IMG19105,Nc1nc(N)nc(n1)c1ccc(cc1)Oc1ccccc1,0.083107,diverse set
IMG19104,COc1ccc(/C=N\NC(=O)CSc2ccc3ccccc3n2)cc1,-1.144751,diverse set
IMG19017,O=C(N/N=C/c1ccc(Br)cc1)CNc1ccc(I)cc1,-0.864841,diverse set
IMG19088,COc1c(OC)ccc2C(CC(=O)c3ccc(Cl)cc3)OC(=O)c12,-0.48308,diverse set
IMG19230,COc1ccccc1CN1CCN(C)CC1,-0.994275,diverse set
IMG19143,Cl.CCCCN(C1=CC2CCC(C1)N2C)C(=O)c1ccccc1,0.842561,diverse set
IMG19229,COc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1Br,-1.454014,diverse set
IMG19142,COn1c2CCCCc2c2c1ccc1nonc21,-0.339677,diverse set
IMG19228,CCOc1ccc(cc1)CN1CCc2ccccc2C1,-2.051676,diverse set
IMG19141,COc1cccc2c1nc1occc1c2OC,-0.1213,diverse set
IMG19227,S=C(NC(=O)c1ccccc1)Nc1c(C)cc(C)cc1C,-1.641977,diverse set
IMG19140,COc1cc(/C=N\NC(=O)CCN2CCN(C)CC2)ccc1O,-0.081692,diverse set
IMG19139,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])CN1CCSCC1,-0.013085,diverse set
IMG19248,CN1CCN(CC1)Cc1cc2OCOc2cc1[N+](=O)[O-],-0.32783,diverse set
IMG19160,c1ccc(/C=C\C=N/c2ccc(cc2)N2CCOCC2)cc1,0.172756,diverse set
IMG19247,COc1ccc(cc1)N1CCN(CC1)Cc1ccc(Cl)cc1,-0.831421,diverse set
IMG19292,CCN1CCN(CC1)Cc1cccc(c1)Oc1ccccc1,-0.531529,diverse set
IMG19204,OC(c1cccs1)P(=O)(c1ccccc1)c1ccccc1,1.236522,diverse set
IMG19291,Cc1ccccc1N1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-],-0.491921,diverse set
IMG19061,Brc1ccc(cc1)S(=O)(=O)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)C,-1.622173,diverse set
IMG19060,Clc1cccc(c1)C(=O)N/N=C/c1ccccc1O,-0.134032,diverse set
IMG18973,O=C(N/N=C/c1ccccc1Cl)CNc1ccc(I)cc1,-0.578388,diverse set
IMG19263,CCN1CCN(CC1)Cc1coc2ccccc2c1=O,0.890657,diverse set
IMG19176,CN1CCN(CC1)CCC(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],0.19256,diverse set
IMG19261,CCOC(=O)C1CCCN(Cc2ccc3ccccc3c2)C1,0.014323,diverse set
IMG19174,[Na+].[O-]S(=O)(=O)c1cc(ccc1/C=C\c1ccccc1)n1nc2ccc3ccccc3c2n1,-0.409168,diverse set
IMG19262,Clc1ccccc1N1CCN(CC1)Cc1ccccc1,0.79305,diverse set
IMG19175,Oc1ccccc1/C=N\c1ccc(Br)c(Cl)c1,-0.265411,diverse set
IMG19172,Cc1ccccc1/N=C\c1ccc(Cl)c(c1)[N+](=O)[O-],1.14758,diverse set
IMG19260,Oc1ccccc1NS(=O)(=O)c1ccccc1,-0.662378,diverse set
IMG19173,CN1CCN(CC1)CCC(=O)N/N=C/c1ccc(C)cc1,1.622173,diverse set
IMG19279,CN1CCCN(CC1)Cc1ccc(F)cc1,1.125654,diverse set
IMG19192,COc1ccc(cc1)N1CCN(CC1)Cc1ccc(OC)c(C)c1OC,-1.758503,diverse set
IMG19277,COc1cc(CN2CCN(CC2)c2ccccc2)cc(OC)c1O,0.881639,diverse set
IMG19190,CN1CCN(CC1)Cc1cc(Cl)ccc1[N+](=O)[O-],-0.421369,diverse set
IMG19278,COc1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(=O)O,-0.668921,diverse set
IMG19191,COc1ccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c(OC)c1C,2.803526,diverse set
IMG19275,CCOC(=O)C1CCCCN1Cc1ccc(OC)cc1OC,-0.386888,diverse set
IMG19188,COc1cc(C)c(CN(C)C2CCN(C)CC2)cc1C,-0.672104,diverse set
IMG19276,Clc1ccc(CN2CCN(CC2)c2ccccc2Cl)c(Cl)c1,-1.630837,diverse set
IMG19189,CCOc1ccccc1N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],0.987732,diverse set
IMG19253,CCOC(=O)C1=C(NC(=O)NC1c1ccccc1)C(Br)Br,-1.02628,diverse set
IMG19293,Clc1ccc(Cl)c(/N=C\c2cc(Br)ccc2O)c1,1.623941,diverse set
IMG19206,Ic1cccc(c1)C(=O)Nc1cccc(c1)NC(=O)c1ccccc1Cl,-1.161372,diverse set
IMG19205,O=C(NNC(=O)c1cccc(Cl)c1)Nc1cccc(Cl)c1,-1.454898,diverse set
IMG19295,COc1ccc(cc1)CN1CCN(CC1)c1ccccc1C.OC(=O)C(=O)O,-1.085162,diverse set
IMG19208,Oc1nnc(O)n1\N=C\C=C\c1ccccc1,-0.876157,diverse set
IMG19294,OC(=O)C(=O)O.Cc1ccccc1N1CCN(CC1)Cc1sccc1C,-1.139623,diverse set
IMG19207,O/N=C1\CCCC2=[N+]([O-])C(C)(C)N=C/12,-0.838848,diverse set
IMG19115,COc1ccc(O)c(/C=N\NC(=O)CSc2ccccn2)c1,0.06012,diverse set
IMG19296,Cc1cccc(\N=C/c2cc(ccc2O)[N+](=O)[O-])c1,1.004177,diverse set
IMG19209,COc1cccc(/C=N\NC(=O)CCN2CCN(C)CC2)c1,-0.418186,diverse set
IMG19028,O=C(N/N=C/c1cccnc1)CNc1ccc(I)cc1,-1.108502,diverse set
IMG19116,Cc1ccc(cc1)Oc1ccc(cc1)c1nc(N)nc(N)n1,0.020511,diverse set
IMG19169,[O-][N+](=O)c1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1,-0.913997,diverse set
IMG19013,Clc1ccc(cc1)CNC(=O)c1cccnc1,-0.805251,diverse set
IMG19100,O=C(O/N=C/c1ccccc1)Nc1ccc(Cl)c(Cl)c1,0.921778,diverse set
IMG19012,O=C(N1CCN(CC1)c1ccccc1)c1sc2ccccc2c1Cl,-0.654421,diverse set
IMG19099,O=C(CCCNc1ccc(C)cc1)N/N=C/c1ccc(Cl)cc1Cl,-0.731339,diverse set
IMG19015,OCCSCc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCCC1,-0.075857,diverse set
IMG19102,Clc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1ccccc1,0.978361,diverse set
IMG19232,COc1ccc(CN2CCN(CC2)c2cccc(C)c2C)cc1C,0.213425,diverse set
IMG19101,CCCCCC(=O)N/N=C/c1cccc(OC)c1,-0.549212,diverse set
IMG19093,COc1ccccc1/C=N\NC(=O)CSc1ccc2ccccc2n1,2.000574,diverse set
IMG19006,O=C(N/N=C/c1ccco1)CNc1ccc(I)cc1,-1.159781,diverse set
IMG19016,COc1cccc(/C=N\NC(=O)c2ccc(cc2)N2CCCC2=O)c1,-1.016555,diverse set
IMG19235,CN1CCN(CC1)Cc1ccc(cc1)C(C)C,2.064584,diverse set
IMG19148,O=C(Cc1ccccc1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.095308,diverse set
IMG18967,O=C1NC(=C(C(=O)OC2CCCC2)C(N1)c1ccccc1)C,-0.5165,diverse set
IMG19054,O=C(CCCNc1ccc(C)cc1)N/N=C/c1cc(Br)cc(Br)c1O,-1.448002,diverse set
IMG18964,C/C(=N/NC(=O)c1cccnc1)/Cc1ccccc1,0.55098,diverse set
IMG19051,CCOC(=O)C1CCN(CC1)Cc1cccc(F)c1,0.077095,diverse set
IMG18963,Brc1ccc(O)c(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)c1,0.076387,diverse set
IMG18966,CCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-],0.474062,diverse set
IMG19053,O=C(N/N=C/c1ccc(Cl)cc1Cl)C1COc2ccccc2O1,0.083991,diverse set
IMG18965,Ic1ccc(cc1)NC(=O)C(c1ccccc1)c1ccccc1,0.149238,diverse set
IMG19052,Brc1ccc(cc1)c1ccc(/C=N\NC(=O)C2COc3ccccc3O2)o1,-0.332604,diverse set
IMG19049,O=C(N/N=C/c1nc2ccccc2[nH]1)c1ccccc1,0.750436,diverse set
IMG18962,O=C(N/N=C/c1ccc2OCOc2c1)CNc1ccc(I)cc1,-0.599253,diverse set
IMG19050,CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)Nc1ccc(Br)cc1,-0.194505,diverse set
IMG18972,O=C(N/N=C/c1cccs1)C12CC3CC(CC(C3)C2)C1,-0.911168,diverse set
IMG19059,O=C(N/N=C/c1ccc(O)cc1)CSc1ccccn1,-1.105143,diverse set
IMG18969,COc1ccc(/C=C\C(=O)NCc2ccccc2)cc1,0.567601,diverse set
IMG18968,Cc1ccc2oc(cc(=O)c2c1)C(=O)O,-0.911168,diverse set
IMG19055,COc1ccccc1/C=N\NC(=O)c1cc2c(C)nn(c3ccccc3)c2s1,1.908979,diverse set
IMG18971,O=C(NNC(=O)c1cccs1)c1ccccc1,0.391663,diverse set
IMG19058,Fc1ccc(cc1)OC(=O)NC(=O)c1ccccc1,-0.183719,diverse set
IMG18970,O=C1CCCN1c1cccc(c1)C(=O)N/N=C/c1ccco1,1.512366,diverse set
IMG19057,Oc1ccc2nc(Oc3ccccc3)cc(C)c2c1,0.461508,diverse set
IMG19000,COC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)c(Cl)c1,-0.19256,diverse set
IMG19087,O=C1C=C(NCCCN2CCOCC2)CC(C)(C)C1,-0.399796,diverse set
IMG18996,CCc1ccccc1NC(=O)C1CC1c1ccccc1,-1.410339,diverse set
IMG18997,O=C(N1CCCC1)c1ccc(Cl)c(Cl)c1,-0.75468,diverse set
IMG19084,COc1ccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc1Br,-0.323232,diverse set
IMG18998,Clc1ccc(c(Cl)c1)C(=O)N(C)Cc1ccccc1,-1.156421,diverse set
IMG19085,O=C(N/N=C/c1c[nH]c2ccccc12)C1COc2ccccc2O1,-0.008664,diverse set
IMG18999,Clc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O,1.341201,diverse set
IMG19086,O=C(N/N=C/c1ccc(cc1)N(C)C)C1COc2ccccc2O1,-1.402736,diverse set
IMG19233,COc1ccc(Br)cc1CN1CCN(CC1)c1ccccc1C,0.372035,diverse set
IMG19146,NC(=O)CCn1c(=O)c2cccc3cccc(c23)c1=O,-0.025639,diverse set
IMG19234,Cc1ccccc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F,0.270008,diverse set
IMG19147,Cc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1C,3.380322,diverse set
IMG19033,O=C1NC(=C(C(=O)OCC(F)(F)C(F)(F)F)C(N1)c1ccccc1)C,-0.495988,diverse set
IMG19120,O=C(N/N=C/c1ccccc1)C1COc2ccccc2O1,-0.160025,diverse set
IMG19032,CCOC(=O)C(C1CCCCC1)C(=O)Nc1ccccc1OC,-0.048626,diverse set
IMG19119,C/C(=C\c1ccccc1)/C=N\NC(=O)C1COc2ccccc2O1,1.190902,diverse set
IMG19031,Fc1cccc(c1)C(=O)NCc1ccco1,1.437216,diverse set
IMG19118,Clc1ccc(cc1)\C=N/c1ccc2oc(nc2c1)c1ccccc1,0.593241,diverse set
IMG19030,Brc1ccc(o1)C(=O)NC(C)c1ccccc1,-0.695975,diverse set
IMG19117,CCOC(=O)C(=CNc1ccc(Cl)cc1)C(=O)OCC,-0.08346,diverse set
IMG19029,COc1cccc(\C=N/c2cc(NC(=O)C)c(Cl)cc2Cl)c1,0.096899,diverse set
IMG19144,Cl.COc1ccc(/C=C\C=N/N=C2\NC(C)(C)Cc3ccccc/23)cc1,-0.095308,diverse set
IMG19014,Brc1cc(/C=N\NC(=O)c2cccc(c2)N2CCCC2=O)c(O)c(Br)c1,1.044846,diverse set
IMG19145,Clc1cccc(CN2CCN(CC2)c2ccccc2C)c1,2.831995,diverse set
IMG19094,Oc1cccc(c1)N1C(=S)NC(C)(C)C=C1C,2.142032,diverse set
IMG19103,O=C(\C=C/C(=O)Nc1ccccc1C)OCC(F)(F)C(F)F,0.056937,diverse set
IMG19217,COc1ccc(Br)cc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F,-1.265875,diverse set
IMG19130,COc1ccc2c(c1)c(C(=O)C)c(C)n2c1ccccc1,0.1213,diverse set
IMG19218,[O-][N+](=O)c1cc(ccc1Cl)CN1CCN(C/C=C/c2ccccc2)CC1,-0.487147,diverse set
IMG19131,O/N=C1\c2nonc2C(C)(C)NC\1(C)C,-0.278142,diverse set
IMG19128,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)Nc1cccc(C)c1,-1.03795,diverse set
IMG19216,CN1CCN(CC1)CC(=O)N/N=C/c1ccc(F)c(F)c1,-1.037243,diverse set
IMG19129,COc1ccc(/C=N\NC(=O)CCN2CCN(C)CC2)cc1O,-0.382291,diverse set
IMG19219,CCN1CCN(CC1)Cc1ccc(OC)c(OC)c1,-0.027408,diverse set
IMG19132,Cl.O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc12,-1.087637,diverse set
IMG19252,CCCNc1cc(C)oc(=O)c1C(=O)CCC,0.86767,diverse set
IMG19165,CN1CCN(CC1)CCC(=O)N/N=C/c1cccc(Br)c1,1.799172,diverse set
IMG19249,COc1ccc(cc1)CC(=O)Nc1cccc2ccccc12,-0.504299,diverse set
IMG19162,CN1CCN(CC1)CCC(=O)N/N=C/c1c[nH]c2ccccc12,-2.203213,diverse set
IMG19161,COc1ccc(/C=N\c2ccc(C)c(C)c2)c2ccccc12,-2.858872,diverse set
IMG19251,COc1cc(Cl)c(OC)cc1NC(=O)Cc1ccccc1,0.588997,diverse set
IMG19164,CCN(CC)C(=O)C1CCCN(Cc2cc(OC)c(O)c(OC)c2)C1,-1.193731,diverse set
IMG19250,COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)NC(=O)C,-2.000397,diverse set
IMG19163,OC(=O)CC(C(=O)O)C(C)c1ccccc1,-1.156421,diverse set
IMG19223,Clc1ccc(cc1CN1CCN(CC1)c1ncccn1)[N+](=O)[O-],-0.211657,diverse set
IMG19136,Cc1ccccc1N1CCN(CC1)Cc1ccc2OCOc2c1,0.544791,diverse set
IMG19222,COc1ccc(cc1)N1CCN(CC1)Cc1cc(Br)ccc1OC,-0.65283,diverse set
IMG19135,CCOC(=O)C1CCCN(Cc2ccc(CC)cc2)C1,0.216962,diverse set
IMG19221,COc1cc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)cc(OC)c1OC,0.637093,diverse set
IMG19134,CCOc1ccccc1N1CCN(CC1)Cc1ccccc1Cl,-0.003536,diverse set
IMG19220,CCOc1ccccc1N1CCN(CC1)Cc1cc2OCOc2cc1[N+](=O)[O-],0.613575,diverse set
IMG19133,Clc1ccc([N+](=O)[O-])c(CN2CCN(CC2)c2ccccc2F)c1,1.41476,diverse set
IMG19224,Fc1cccc(CN2CCN(CC2)c2ccccc2C)c1,0.496519,diverse set
IMG19137,O=C(NCc1cccnc1)Nc1cccc(Cl)c1,0.147293,diverse set
IMG19193,OC(c1ccc2OCOc2c1)P(=O)(c1ccccc1)c1ccccc1,-0.701456,diverse set
IMG19280,COc1ccc(CN2CCN(CC2)c2ccc(F)cc2)c(OC)c1C,0.105033,diverse set
IMG19281,[O-][N+](=O)c1cc2OCOc2cc1CN1CCN(CC1)c1ccccc1,-1.202042,diverse set
IMG19268,COc1ccccc1CN1CCN(CC1)c1ccccc1OC,-1.12035,diverse set
IMG19181,COc1ccc(cc1)C(=O)N\N=C1\CCCC(C)C\1,-0.021042,diverse set
IMG19267,COc1ccc(cc1)N1CCN(CC1)Cc1ccc(Br)s1,-0.017859,diverse set
IMG19180,CCOc1ccccc1CN1CCN(CC1)Cc1ccc2OCOc2c1,-0.709944,diverse set
IMG19266,CN1CCN(CC1)Cc1ccccc1[N+](=O)[O-],-0.459032,diverse set
IMG19179,CSc1ccc(cc1)CN1CCN(CC1)c1ccccc1C,-0.313507,diverse set
IMG19265,COc1ccc(CN2CCN(CC2)c2ccc(Cl)cc2)c(OC)c1C,-2.609375,diverse set
IMG19178,COc1cccc(CN2CCN(CC2)c2ccc(F)cc2)c1OC,-0.352938,diverse set
IMG19264,COc1ccc(/C=N\c2ccc(F)cc2)c2ccccc12,-2.451826,diverse set
IMG19177,COc1ccccc1N1CCN(CC1)Cc1cc(C)ccc1C,-0.021042,diverse set
IMG19005,Nc1cc(Oc2ccccc2)cc(c1)NC(=O)C12CC3CC(CC(C3)C2)C1,-0.225095,diverse set
IMG19092,O=C(\C=C/C(=O)Nc1ccc(C)cc1)OCC(F)(F)C(F)F,0.667329,diverse set
IMG19149,Oc1ccc(/C=N\c2ccc3oc(nc3c2)c2ccccc2Br)c(O)c1,2.772405,diverse set
IMG19236,COc1ccc(CN2CCSCC2)cc1O,-0.404571,diverse set
IMG19237,COc1ccccc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F,-0.625246,diverse set
IMG19001,O=C(N1CCCCC1)c1sc2ccccc2c1Cl,1.042371,diverse set
IMG19002,CCCCCNC(=O)c1cccnc1,-1.100192,diverse set
IMG19089,CCOc1cc(Br)cc(/C=N\c2ccc(F)c(Cl)c2)c1O,1.170037,diverse set
IMG19285,CCOc1ccccc1CN1CCN(CC1)c1ccccc1C,-0.357359,diverse set
IMG19198,COc1ccccc1/C=N\NC(=O)CCN1CCN(C)CC1,2.203743,diverse set
IMG19194,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1,-1.548968,diverse set
IMG19282,O=C(N/N=C/c1cscc1)CN1CCSCC1,1.167738,diverse set
IMG19195,COc1ccc(\N=C/c2ccc(Cl)cc2Cl)cc1Cl,-0.893309,diverse set
IMG19283,CCOc1cc(ccc1O)CN1CCN(CC)CC1,2.749772,diverse set
IMG19196,CCOc1ccc2nc(S)sc2c1,0.334549,diverse set
IMG19284,Fc1ccc(cc1)\C=C1\SC(=S)N(C/1=O)c1ccccc1Cl,0.812501,diverse set
IMG19197,COc1ccccc1N1CCN(CC1)Cc1ccc(cc1)NC(=O)C,1.021506,diverse set
IMG18959,CCc1ccc(cc1)C(=O)CC1OC(=O)c2c1ccc(OC)c2OC,-0.862365,diverse set
IMG19046,COc1ccc(cc1)NC(=O)N1CCN(C)CC1,-1.00789,diverse set
IMG18960,O=C(N1CCCCCC1)c1c(F)c(F)c(F)c(F)c1F,0.008664,diverse set
IMG19047,[Na+].Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)[O-],-0.023517,diverse set
IMG18957,[O-]C(=O)\C=C/C(=O)O.C[NH+]1CCCC(C1)C(=O)c1ccccc1,-0.5699,diverse set
IMG19044,CC(C)\C=N\NC(=O)c1ccc(cc1)N1CCCC1=O,-1.190018,diverse set
IMG18958,Ic1ccc(cc1)NC(=O)c1cccc(F)c1,0.003536,diverse set
IMG19045,Nc1ccc(c(O)c1)c1nc2ccccc2s1,1.187365,diverse set
IMG18961,O=C(N/N=C/c1ccc(F)cc1)CNc1ccc(I)cc1,-1.1131,diverse set
IMG19048,O=C(N/N=C/c1ccc(cc1)N(C)C)CSc1ccccn1,-0.763875,diverse set
IMG18952,O=C(N/N=C/c1cccc(F)c1)CN1CCCCCC1,0.598722,diverse set
IMG18953,O=C(N/N=C(\C)/c1cccs1)C1CCCCC1,-2.366951,diverse set
IMG19040,Fc1ccc(cc1)NC(=O)Nc1ccccc1,1.685829,diverse set
IMG18954,Ic1ccc(cc1)NC(=O)c1ccco1,4.473972,diverse set
IMG19041,O=C(N/N=C/c1ccco1)C1COc2ccccc2O1,0.008664,diverse set
IMG18955,CCCCNS(=O)(=O)c1ccc(cc1)NC(=O)C,2.625996,diverse set
IMG19042,Fc1ccc(/C=N\NC(=O)C2COc3ccccc3O2)cc1,-1.20434,diverse set
IMG18956,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(cc1)c1ccccc1,-0.537365,diverse set
IMG19043,Fc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1,-0.925668,diverse set
IMG19435,CCc1ccc(cc1)CN1CCN(CC1)Cc1ccc2OCOc2c1,-0.052955,diverse set
IMG19434,COc1ccc(cc1)N1CCN(CC1)Cc1cccc(Cl)c1Cl,0.000734,diverse set
IMG19347,Cc1ccc(CN2CCN(CC2)c2ccccc2)c(C)c1,-1.751527,diverse set
IMG19340,Fc1ccc(cc1)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],0.574478,diverse set
IMG19427,c1ccc2[nH]cc(Cn3cncc3)c2c1,-0.753899,diverse set
IMG19339,Clc1cccc(c1)N1CCN(CC1)Cc1ccccc1C,0.108895,diverse set
IMG19426,CCc1ccccc1NC(=O)c1ccc(cc1)c1ccccc1,-0.003083,diverse set
IMG19338,COc1ccccc1N1CCN(CC1)Cc1cc(Cl)ccc1[N+](=O)[O-],1.178762,diverse set
IMG19425,COc1ccccc1NC(=O)c1c(OC)cccc1OC,0.60213,diverse set
IMG19337,Brc1ccc(cc1)COc1ccccc1/C=N\NC(=O)c1ccccc1C,3.083967,diverse set
IMG19479,Clc1c(Cl)cccc1NC(=O)C12CC3CC(CC(C3)C2)C1,0.052955,diverse set
IMG19341,CCOC(=O)C1CCN(CC1)Cc1cccc(OC)c1OC,0.000685,diverse set
IMG19428,O=C(Nc1ccc(cc1)C(C)C)c1ccc(Cl)c(c1)[N+](=O)[O-],6.306977,diverse set
IMG19476,COc1ccc(Br)cc1CN1CCN(CC1)c1ccc(F)cc1,-0.393296,diverse set
IMG19388,COc1ccc(OC)c(CN2CCN(CC2)c2ccc(Cl)cc2)c1,-0.491962,diverse set
IMG19475,COc1cc2CN(CCc2cc1OC)Cc1cccs1,-0.897543,diverse set
IMG19387,CCOC(=O)C1CCN(CC1)Cc1ccc(O)c(OCC)c1,-0.693309,diverse set
IMG19474,O=C(\C=C/c1ccccc1Cl)c1cc2CCCCc2nc1C,1.592858,diverse set
IMG19386,CC1CN(CCC1(O)c1ccccc1)C1CCCCC1,3.113479,diverse set
IMG19578,OC1CCCN(C1)Cc1cccc(Cl)c1,-0.716214,diverse set
IMG19490,Clc1ccc(cc1)CN1CCN(CC1)c1ccc(Cl)cc1,-1.81339,diverse set
IMG19577,CN1CCN(CC1)Cc1cccc(Br)c1,2.143991,diverse set
IMG19622,Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-1.456017,diverse set
IMG19534,Fc1ccc(cc1)\N=C/c1ccccc1O,-0.147608,diverse set
IMG19621,CCOC(=O)C1CCCCN1Cc1ccc(cc1)C(F)(F)F,-1.201863,diverse set
IMG19372,COc1cc2CN(CCc2cc1OC)Cc1ccccc1F,-1.097617,diverse set
IMG19459,O=C(Nc1cccc(Cl)c1C)c1ccc(cc1)c1ccccc1,3.401109,diverse set
IMG19373,Cc1ccc(cc1)N1C(=O)SC(C1=O)N(C(=O)C)c1ccc(Cl)cc1,-0.231103,diverse set
IMG19460,Clc1ccc(cc1/C=N\c1ccc(Br)c(Cl)c1)[N+](=O)[O-],-1.359015,diverse set
IMG19370,CCCCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O,2.478851,diverse set
IMG19371,COc1ccccc1N1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-],-3.836593,diverse set
IMG19458,O=C(N/N=C/c1ccc(Br)cc1)CN1CCSCC1,2.001669,diverse set
IMG19374,COc1cc(OC)c(Br)cc1CN1CCN(CC1)c1ccc(F)cc1,-0.003034,diverse set
IMG19461,COc1cccc(CN2CCN(C)CC2)c1,1.893018,diverse set
IMG19649,Clc1ccc(cc1)N1CCN(CC1)Cc1cccc(Cl)c1Cl,-1.14509,diverse set
IMG19562,COc1ccc(Br)cc1CN1CCCCCC1,-0.604724,diverse set
IMG19650,Clc1c(cccc1Cl)CN1CCN(CC1)c1ccccc1,0.480706,diverse set
IMG19563,COc1cccc(CN2CCCN(C)CC2)c1OC,-0.001272,diverse set
IMG19651,CCOc1ccccc1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],0.195424,diverse set
IMG19564,Cc1cccc(CN2CCN(CC2)c2cccc(Cl)c2)c1,-0.000392,diverse set
IMG19652,Brc1cccc(c1)C(=O)N/N=C1/C(=O)Nc2ccccc\12,0.098275,diverse set
IMG19565,O=C(NCCCCc1ccccc1)Nc1cccc(Cl)c1,-1.110635,diverse set
IMG19653,COc1ccccc1N1CCN(CC1)Cc1cccc(c1)C(F)(F)F,0.800736,diverse set
IMG19566,Cl.Brc1ccc2[nH]c3C(NCCc4ccccc4)CCCc3c2c1,-1.605387,diverse set
IMG19609,Clc1ccc([N+](=O)[O-])c(CN2CCN(C/C=C/c3ccccc3)CC2)c1,0.982995,diverse set
IMG19522,O=C(Nc1ccccc1Br)c1ccc(cc1)c1ccccc1,0.581526,diverse set
IMG19518,COc1ccc(/C=N\c2ccc(cc2)NC(=O)C)c2ccccc12,-1.625258,diverse set
IMG19606,O=C(/C=C\C(=O)O)Nc1cccnc1,0.86343,diverse set
IMG19519,CCCCOC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(Cl)cc1,-0.82134,diverse set
IMG19607,CCOC(=O)C1CCCN(C1)Cc1ccc(Cl)cc1Cl,0.778614,diverse set
IMG19520,CCN1CCN(CC1)Cc1cccc(C)c1,-1.22139,diverse set
IMG19608,[O-][N+](=O)c1cc2OCOc2cc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F,-0.320862,diverse set
IMG19478,CCN1CCN(CC1)Cc1ccc(cc1)c1ccccc1,-0.093821,diverse set
IMG19391,CCOC(=O)C1CCN(CC1)Cc1ccccc1F,-1.044221,diverse set
IMG19423,CN1CCN(CC1)Cc1cccc(c1)Oc1ccc(Cl)cc1,1.009032,diverse set
IMG19336,O=C(Nc1cccc(c1)C(F)(F)F)C12CC3CC(CC(C3)C2)C1,2.063286,diverse set
IMG19424,Clc1ccc(cc1)CN1CCN(CC1)c1ccccc1C,0.754878,diverse set
IMG19346,CCOC(=O)C1CCCN(Cc2cccc(c2)[N+](=O)[O-])C1,0.403182,diverse set
IMG19433,CCCCCNS(=O)(=O)c1ccc(Br)cc1,-0.598607,diverse set
IMG19345,COc1ccccc1N1CCN(CC1)Cc1cccc2ccccc12,-0.304858,diverse set
IMG19432,COc1ccc(Br)cc1CN1CCc2ccccc2C1,-0.098275,diverse set
IMG19344,Brc1ccc(CN2CCN(CC2)c2ccccc2C)s1,-0.397407,diverse set
IMG19431,CCc1ccc(cc1)CN1CCC(O)CC1,-0.201591,diverse set
IMG19343,COc1cc(CN2CCN(CC2)Cc2ccccc2)cc(OC)c1O,-0.197823,diverse set
IMG19430,Fc1ccccc1N1CCN(CC1)Cc1ccccc1Cl,-0.718171,diverse set
IMG19342,CCOC(=O)C1CCCCN1Cc1ccc(OC)c(C)c1,1.20338,diverse set
IMG19429,CC(C)c1ccc(cc1)NC(=O)C12CC3CC(CC(C3)C2)C1,-0.138848,diverse set
IMG19389,COc1ccc(OC)c(CN2CCN(C)CC2)c1,0.201983,diverse set
IMG19502,Cc1cccc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])c1,-0.126612,diverse set
IMG19590,COc1ccc(cc1)NC(=O)CCCOc1ccc(Cl)cc1Cl,-0.403329,diverse set
IMG19503,CN1CCN(CC1)Cc1cc(ccc1Cl)[N+](=O)[O-],-2.232282,diverse set
IMG19591,Clc1ccc(cc1)N1CCN(CC1)Cc1cc(Cl)ccc1[N+](=O)[O-],-1.810404,diverse set
IMG19504,CCOC(=O)C1CCCN(Cc2ccc(OC)c(Br)c2)C1,-0.696099,diverse set
IMG19592,COc1ccc(CN2CCCN(C)CC2)c(C)c1C,-0.556566,diverse set
IMG19505,OC1CCCN(C1)Cc1ccc(cc1)[N+](=O)[O-],-0.430981,diverse set
IMG19593,Brc1ccc(O)c(/C=N\c2ccc3ncccc3c2)c1,-0.712445,diverse set
IMG19506,Fc1ccc(cc1)CN1CCN(CC1)Cc1ccc2OCOc2c1,-0.202913,diverse set
IMG19390,O=c1[nH][nH]c(=O)c2cccc(/N=C\c3ccc4ccccc4c3)c12,2.714212,diverse set
IMG19477,Brc1ccc(cc1)C(=O)N/N=C/c1ccccc1O,0.50963,diverse set
IMG19625,COc1cc(C)c(CN2CCc3ccccc3C2)cc1C,0.89769,diverse set
IMG19538,CCN1CCN(CC1)Cc1scc(Br)c1,0.020947,diverse set
IMG19624,COc1ccc(/C=N\c2ccc(I)cc2)c2ccccc12,-3.764061,diverse set
IMG19537,CN1CCCN(CC1)Cc1cccs1,1.760484,diverse set
IMG19623,Cc1ccc(cc1)S(=O)(=O)/N=C\c1ccc(F)cc1,-0.151866,diverse set
IMG19536,CCN(CC)C(=O)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-],-0.176631,diverse set
IMG19535,C=CCN(CC=C)C(=O)c1ccc(OC)c(OC)c1,0.12485,diverse set
IMG19626,Ic1ccc(cc1)\C=C/C(=O)c1ccncc1,-0.060052,diverse set
IMG19473,Brc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F,0.568458,diverse set
IMG19330,C=CCC\C(=N/NC(=O)c1cccc(Br)c1)\C,2.813172,diverse set
IMG19417,CCCC\C(=N/NC(=O)c1cccc(Br)c1)\C,-1.104273,diverse set
IMG19328,Brc1cc(ccc1/N=C\c1ccc2ccccc2c1)[N+](=O)[O-],-0.887461,diverse set
IMG19415,CN(C)c1ccc(cc1)CN1CCN(CC1)c1cccc(C)c1C,0.002888,diverse set
IMG19329,O=C1c2ccccc2C(=O)N1\N=C\c1ccc(cc1)OCc1ccccc1,-0.020947,diverse set
IMG19416,COc1cc([N+](=O)[O-])c(CN2CCCN(C)CC2)cc1OC,2.659984,diverse set
IMG19326,Fc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1,4.894126,diverse set
IMG19327,CCOc1ccccc1N1CCN(CC1)Cc1cccc(OC)c1,-1.220852,diverse set
IMG19414,Cc1ccc(\N=C/c2ccccc2O)c(C)c1,3.414617,diverse set
IMG19598,O=C(N/N=C/c1ccc2ccccc2c1)c1ccccc1O,0.200123,diverse set
IMG19511,CC(C)NC(=O)c1cc2ccccc2oc1=O,-0.000881,diverse set
IMG19595,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl,3.087539,diverse set
IMG19508,OC1CCN(CC1)Cc1ccc(Cl)cc1,1.402769,diverse set
IMG19594,O=C1c2ccccc2C(=O)N1\N=C\c1ccc2ccccc2c1,-0.743376,diverse set
IMG19507,CCc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.002545,diverse set
IMG19597,Clc1ccc(cc1CN1CCN(C/C=C/c2ccccc2)CC1)[N+](=O)[O-],0.299524,diverse set
IMG19510,CCOC(=O)C1CCCN(Cc2cccc(c2)C(F)(F)F)C1,1.696664,diverse set
IMG19596,O=C1CC(C)(C)CC2=C1C(c1cccs1)C1=C(O2)CC(C)(C)CC1=O,0.998069,diverse set
IMG19509,COc1cc2CN(CCc2cc1OC)Cc1cccc(c1)Oc1ccccc1,0.000392,diverse set
IMG19639,Clc1ccc(cc1)N1CCN(CC1)Cc1cccc2ccccc12,-0.718269,diverse set
IMG19552,Clc1cccc(c1)N1CCN(CC1)Cc1ccccc1Br,0.804407,diverse set
IMG19638,Clc1ccc(CN2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])c(Cl)c1,-1.943134,diverse set
IMG19551,Clc1ccc(CN2CCN(CC2)c2ccccc2)c(Cl)c1,-1.001838,diverse set
IMG19641,CCOC(=O)C1CCCN(Cc2cccc(Cl)c2)C1,-0.900235,diverse set
IMG19554,Brc1cccc(c1)C(=O)N/N=C\c1sccc1C,0.29644,diverse set
IMG19640,Clc1ccc(cc1)CN1CCN(CC1)Cc1ccccc1,-0.402154,diverse set
IMG19553,Cc1ccccc1N1CCN(CC1)Cc1ccccc1Cl,-1.199367,diverse set
IMG19642,CCOc1cc(ccc1O)CN1CCCC(C1)C(=O)N(CC)CC,-1.200101,diverse set
IMG19567,Clc1ccc(c(Cl)c1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-1.354512,diverse set
IMG19654,COc1c(OC)cc(CN2CCCN(C)CC2)cc1OC,-0.003181,diverse set
IMG19655,COc1ccc2oc(C)c(C(=O)c3ccc(C)cc3)c2c1,1.145922,diverse set
IMG19523,CCOc1ccccc1N1CCN(CC1)Cc1cccc(F)c1,-0.169926,diverse set
IMG19610,CCOC(=O)C1CCCCN1Cc1cc(C)c(OC)cc1C,1.181405,diverse set
IMG19611,CCOC(=O)C1CCCCN1Cc1ccc(Cl)cc1Cl,2.931905,diverse set
IMG19360,Clc1ccc(cc1)C(=O)Nc1cccc(c1)C(F)(F)F,4.179968,diverse set
IMG19447,CN1CCN(CC1)C(=O)c1ccco1,-0.806903,diverse set
IMG19359,S=C(N/N=C(\C)/c1ccccc1O)Nc1cccc(C)c1,3.078192,diverse set
IMG19362,COc1ccccc1CN1CCCCCC1,0.167772,diverse set
IMG19449,Cc1cccc(c1)C(=O)N/N=C/c1ccccc1O,1.445446,diverse set
IMG19361,Cc1ccccc1N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-1.099672,diverse set
IMG19448,O=C(/C=C\c1ccc(cc1)C(C)C)Nc1ccccc1Cl,4.401381,diverse set
IMG19363,COc1ccc(cc1)C(=O)N/N=C\c1ccc(C)s1,4.405149,diverse set
IMG19450,FC(F)(F)c1ccc(cc1)CN1CCN(CC1)Cc1ccc2OCOc2c1,-1.316484,diverse set
IMG19583,O=c1cc(C)c2ccc(OC(=O)c3ccccc3Cl)cc2o1,-0.444832,diverse set
IMG19375,Cc1c(C)cccc1N1CCN(CC1)Cc1ccco1,-0.604529,diverse set
IMG19462,CN1CCN(CC1)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,2.062552,diverse set
IMG19376,OC1CCCN(C1)Cc1cccc(c1)[N+](=O)[O-],1.402181,diverse set
IMG19463,Clc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1,1.683694,diverse set
IMG19377,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1C(F)(F)F,1.603528,diverse set
IMG19464,Oc1c(/C=N\NC(=O)c2ccccc2I)cccc1O,-0.004845,diverse set
IMG19378,COc1cc2CN(CCc2cc1OC)Cc1ccc(Br)cc1,-0.909974,diverse set
IMG19465,Oc1ccc(cc1\C=N/c1ccccc1C)[N+](=O)[O-],0.098471,diverse set
IMG19379,COc1ccccc1N1CCN(CC1)Cc1ccc(F)c(F)c1,-0.402399,diverse set
IMG19466,COc1ccc(\C=N/c2ccccc2OC)c(OC)c1,-0.602326,diverse set
IMG19335,O=C(Nc1ccc2c3ccc(NC(=O)c4cccs4)cc3S(=O)(=O)c2c1)c1cccs1,0.409153,diverse set
IMG19422,CC1(C)CC(C)(O)P(=O)(O1)c1ccccc1,-0.993567,diverse set
IMG19331,CCN1CCN(CC1)Cc1cccc(OC)c1OC,-0.795303,diverse set
IMG19418,Fc1ccc(cc1)N1CCN(CC1)Cc1ccc(Cl)cc1Cl,1.069916,diverse set
IMG19332,COc1ccccc1N1CCN(CC1)Cc1ccc(Br)cc1,-0.793248,diverse set
IMG19419,CCOC(=O)C1CCCCN1Cc1cccc(c1)C(F)(F)F,-0.912666,diverse set
IMG19333,O=C(N/N=C/c1ccc2ccccc2c1)C1C2CCCCC12,-0.190971,diverse set
IMG19420,Clc1ccc(cc1)N1CCN(CC1)Cc1ccc(C)cc1C,0.004845,diverse set
IMG19334,CCN1CCN(CC1)Cc1cccc(Cl)c1,-0.298887,diverse set
IMG19421,CN1CCN(CC1)Cc1ccc(o1)[N+](=O)[O-],-0.29277,diverse set
IMG19355,OC1CCN(CC1)Cc1cc(C)ccc1C,0.50733,diverse set
IMG19442,COc1ccc(cc1)N1CCN(CC1)Cc1ccccc1F,-0.499646,diverse set
IMG19356,[O-][N+](=O)c1cc2OCOc2cc1CN1CCCCCC1,-0.201983,diverse set
IMG19443,O=C(\C=C/c1cccc(c1)[N+](=O)[O-])Nc1ccc(cc1)C(C)C,4.013909,diverse set
IMG19457,Clc1ccc(cc1)CN1CCN(CC1)c1cccc(Cl)c1,-0.860592,diverse set
IMG19456,Cc1ccc(cc1)S(=O)(=O)/N=C\c1ccc(cc1)N(C)C,-0.205506,diverse set
IMG19369,COc1ccc(cc1)CN1CCN(CC1)c1ccc(OC)cc1,-0.153579,diverse set
IMG19440,Cc1c(C)cccc1N1CCN(CC1)Cc1ccoc1,0.164493,diverse set
IMG19582,Clc1ccc(Cl)c(c1)NC(=O)C12CC3CC(CC(C3)C2)C1,0.387961,diverse set
IMG19495,Brc1ccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])cc1,5.307733,diverse set
IMG19581,COc1cc(C)c(CN2CCN(CC2)c2cccc(Cl)c2)cc1C,-0.859417,diverse set
IMG19494,[O-][N+](=O)c1ccccc1CN1CCc2ccccc2C1,-1.335229,diverse set
IMG19580,CCOC(=O)C1CCCN(Cc2ccc(cc2)NC(=O)C)C1,-1.912791,diverse set
IMG19493,O=C(NNC(=O)c1ccccc1)Nc1cccc(Cl)c1,0.203842,diverse set
IMG19579,Clc1ccc(O)c(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)c1,-1.107111,diverse set
IMG19492,Clc1ccc(cc1)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F,-2.334668,diverse set
IMG19491,NS(=O)(=O)c1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,-0.629929,diverse set
IMG19600,O=C(N1CCN(C/C=C/c2ccccc2)CC1)c1cccs1,0.94624,diverse set
IMG19512,Oc1ccc(cc1/C=N\c1ccc(cc1)c1ccccc1)[N+](=O)[O-],0.249994,diverse set
IMG19599,COc1cc(Cl)c(OC)cc1NS(=O)(=O)c1ccc(cc1)NC(=O)C,2.202721,diverse set
IMG19644,Oc1ccc(cc1)N1C(=S)S/C(=C\c2ccc(Cl)cc2Cl)/C1=O,0.548343,diverse set
IMG19556,COc1ccccc1CN(C)C1CCN(C)CC1,0.453494,diverse set
IMG19643,C/C=C/C(=O)Nc1cccc(Cl)c1,0.000636,diverse set
IMG19413,Cc1ccc(CN2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])c(C)c1,-0.577121,diverse set
IMG19412,Clc1ccc(cc1/C=N\c1ccc(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],-0.924363,diverse set
IMG19325,Clc1ccc(cc1)N1CCN(CC1)Cc1cccc(Cl)c1,0.530822,diverse set
IMG19615,Clc1ccc(cc1)N1CCN(CC1)Cc1ccccc1Cl,-3.716098,diverse set
IMG19528,O=C(N/N=C/c1ccccc1O)c1ccc(cc1)c1ccccc1,0.000881,diverse set
IMG19613,CCOc1ccc(cc1)NC1SC(=O)N(c2cccc(C)c2)C1=O,-0.002888,diverse set
IMG19526,Brc1csc(CN2CCN(CC2)c2cccc(C)c2C)c1,0.910953,diverse set
IMG19614,[O-][N+](=O)c1cccc(CN2CCC(CC2)Cc2ccccc2)c1,0.649555,diverse set
IMG19527,COc1ccccc1N1CCN(CC1)C(=O)c1ccccc1F,-0.828584,diverse set
IMG19524,Brc1ccc(cc1)C(=O)N/N=C/c1cccc(O)c1O,0.879043,diverse set
IMG19612,O=C(N/N=C/c1cccc(Br)c1)CN1CCCCCCC1,-1.201863,diverse set
IMG19525,CCOC(=O)c1ccc(cc1)NC(=O)Nc1cccc(Cl)c1,0.176631,diverse set
IMG19631,Ic1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,2.055309,diverse set
IMG19544,CCOc1ccc(cc1)\N=C/c1ccccc1O,-0.350814,diverse set
IMG19629,COc1ccccc1NC(=O)/C=C\c1ccc(cc1)C(C)C,-0.755122,diverse set
IMG19542,OC1CCN(CC1)Cc1ccccc1C,0.45232,diverse set
IMG19630,COc1ccccc1N1CCN(CC1)Cc1cccc(Cl)c1Cl,-1.253203,diverse set
IMG19543,CCOc1ccccc1CN1CCSCC1,0.745334,diverse set
IMG19627,CCOc1ccc(cc1)N1C(=O)CSC1=S,0.510414,diverse set
IMG19540,COc1cc(OC)c(Br)cc1CN1CCN(C/C=C/c2ccccc2)CC1,1.652176,diverse set
IMG19628,OC(=O)c1ccc(cc1)N1CCCCC1,-0.269375,diverse set
IMG19541,CCOc1ccccc1CN1CCN(CC1)c1cccc(c1)C(F)(F)F,-1.753681,diverse set
IMG19605,Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F,-0.762366,diverse set
IMG19645,Fc1ccc(cc1)C(=O)N/N=C/c1ccc(C)s1,-1.205974,diverse set
IMG19558,CCOc1ccc(cc1)NC(=O)C(c1ccccc1)c1ccccc1,-3.034927,diverse set
IMG19557,COc1ccc(/C=N\NC(=O)CN2CCCCCCC2)c(OC)c1C,-1.731119,diverse set
IMG19647,Clc1cccc(c1)NC(=O)Nc1cc(Cl)ccc1Cl,-1.559676,diverse set
IMG19560,Clc1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1,-0.63223,diverse set
IMG19646,Clc1ccc(cc1)S(=O)(=O)Nc1ccccn1,-3.214445,diverse set
IMG19559,COc1cc(ccc1OC)CN1CCN(CC1)c1cccc(C)c1C,2.109634,diverse set
IMG19467,CCc1ccc(cc1)CN1CCN(CC1)c1ccccc1F,-0.002985,diverse set
IMG19648,Cl.CCc1ccc(OCC(O)CN2CCCC2)cc1,0.088634,diverse set
IMG19561,Cc1ccc(\N=C/c2ccncc2)cc1,-0.203696,diverse set
IMG19380,Brc1cc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])ccc1C,-0.953385,diverse set
IMG19468,Clc1ccc(cc1)N1CCN(CC1)Cc1sccc1C.OC(=O)C(=O)O,-0.658071,diverse set
IMG19521,O=C(\C=C\C(=O)O)Nc1cccc(C)c1,-1.128842,diverse set
IMG19365,CCOC(=O)C1CCCN(C1)Cc1ccccc1OCC,-0.003132,diverse set
IMG19452,[O-][N+](=O)c1ccc(cc1)CN1CCN(C/C=C/c2ccccc2)CC1,-1.325343,diverse set
IMG19364,O=C(CC(=O)C)Nc1ccccc1F,2.600863,diverse set
IMG19451,COc1cccc(CN2CCSCC2)c1,0.256308,diverse set
IMG19367,Brc1cccc(CN2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])c1,1.092625,diverse set
IMG19454,COc1ccc(cc1)CN1CCCCCC1,-0.304516,diverse set
IMG19584,[O-][N+](=O)c1ccccc1CN1CCCCCCC1,0.178637,diverse set
IMG19453,Cc1c(C)cccc1N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],-0.407832,diverse set
IMG19445,COc1cc2CCN(Cc3cccc(c3)C(F)(F)F)Cc2cc1OC,-1.700579,diverse set
IMG19358,CCN1CCN(CC1)Cc1ccc(Cl)cc1,0.155537,diverse set
IMG19368,CCOC(=O)C1CCN(CC1)Cc1ccc(OC)c(OC)c1,-0.60492,diverse set
IMG19587,COc1ccccc1N1CCN(CC1)Cc1ccccc1F,0.097737,diverse set
IMG19500,[O-][N+](=O)c1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1,-0.103267,diverse set
IMG19319,O=C(Nc1cccc(c1)C(F)(F)F)c1cc2ccccc2oc1=O,-0.12255,diverse set
IMG19406,Fc1ccc(cc1)N1CCN(CC1)Cc1cc2OCOc2cc1[N+](=O)[O-],-0.030686,diverse set
IMG19316,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1,2.859716,diverse set
IMG19403,Brc1cccc(c1)C(=O)N/N=C\c1ccc(C)s1,0.67936,diverse set
IMG19315,COc1ccc(CN2CCN(CC2)c2ccccc2C)c(C)c1C,-0.647646,diverse set
IMG19318,CN1CCC(CC1)N(C)Cc1cccc(C)c1,-0.350619,diverse set
IMG19405,Cc1ccc(cc1)S(=O)(=O)/N=C\c1c(O)ccc2ccccc12,-0.476203,diverse set
IMG19404,Fc1ccc(cc1)N1CCN(CC1)Cc1cccc(Cl)c1Cl,1.076474,diverse set
IMG19401,Brc1ccc(CN2CCN(CC2)c2cccc(C)c2C)o1,-0.000636,diverse set
IMG19314,Cc1cccc(/N=C\c2cccc(c2)[N+](=O)[O-])c1,-0.149174,diverse set
IMG19402,COc1cc(C)c(CN2CCSCC2)cc1C,-0.054325,diverse set
IMG19324,S1CCN(CC1)Cc1cccc(c1)Oc1ccccc1,-0.321449,diverse set
IMG19411,CCOC(=O)C1CCN(CC1)Cc1cccc(Cl)c1Cl,-0.922307,diverse set
IMG19321,CCOC(=O)C1CCCN(Cc2ccc(O)c(OC)c2)C1,0.079873,diverse set
IMG19408,O=C(CC(=O)C)Nc1cccc(F)c1,0.762317,diverse set
IMG19320,CCOC(=O)C1CCCCN1Cc1ccc(C)cc1,-0.122648,diverse set
IMG19407,CCOc1ccccc1N1CCN(CC1)Cc1cc(Br)ccc1OC,0.138848,diverse set
IMG19323,O=C(CCC(=O)O)Nc1cccc(C)c1,-1.430421,diverse set
IMG19410,CN1CCN(CC1)Cc1ccccc1,2.585005,diverse set
IMG19322,COc1ccc(CN2CCSCC2)cc1C,-0.921573,diverse set
IMG19409,O=C(NCc1ccccc1)Nc1cccc(Cl)c1,0.677501,diverse set
IMG19352,COc1cc(C)c(CN2CCN(CC2)c2ccccc2OC)cc1C,-0.497836,diverse set
IMG19439,Oc1ccc(/C=N\Cc2ccccc2)c(O)c1,0.195424,diverse set
IMG19348,O=C(N/N=C/c1ccc(cc1)NC(=O)C)CN1CCSCC1,-0.421535,diverse set
IMG19349,CCOc1ccccc1N1CCN(CC1)Cc1ccc(cc1)N(C)C,2.083499,diverse set
IMG19436,Clc1cccc(\N=C/c2cc(Br)ccc2O)c1,-0.297321,diverse set
IMG19350,COc1ccccc1CN1CCN(CC1)c1cccc(C)c1C,2.416891,diverse set
IMG19437,CCOC(=O)c1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C,-1.904862,diverse set
IMG19351,CCOc1ccc(cc1)CN(C)C1CCN(C)CC1,0.075958,diverse set
IMG19438,CCOC(=O)C1CCN(CC1)Cc1ccc(CC)cc1,1.754562,diverse set
IMG19585,CCOc1cc(ccc1OC)CN1CCCN(C)CC1,0.294287,diverse set
IMG19498,COc1ccc(cc1)CC(=O)Nc1cc(Cl)ccc1Cl,-0.502925,diverse set
IMG19586,Oc1ccc(/C=N\Cc2ccco2)cc1,0.798534,diverse set
IMG19499,CCN(C(=O)COc1ccc(Cl)cc1Cl)c1ccccc1,-0.209911,diverse set
IMG19385,CCOC(=O)C1CCCCN1Cc1cccc(C)c1,-0.494801,diverse set
IMG19472,COc1ccc(cc1)CN1CCN(C)CC1,-0.603403,diverse set
IMG19384,O=C(/C=C\c1ccc(cc1)C(C)C)Nc1cccc(NC(=O)C)c1,0.479923,diverse set
IMG19471,COc1cc(CN(C)C2CCN(C)CC2)cc(OC)c1OC,-0.046593,diverse set
IMG19383,CCN(CC)C(=O)C1CCCN(C1)Cc1cccc(OC)c1OC,0.01434,diverse set
IMG19470,Clc1cccc(c1)N1CCN(CC1)Cc1ccc(Cl)c(Cl)c1,2.107481,diverse set
IMG19382,Brc1ccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)o1,-2.724636,diverse set
IMG19469,Fc1cccc(c1)NC(=O)c1ccc(cc1)c1ccccc1,7.523865,diverse set
IMG19381,CCCCCCC(=O)N/N=C/c1ccc(Br)cc1,-0.218036,diverse set
IMG19496,COc1ccc(cc1)/N=C\c1ccncc1,0.696931,diverse set
IMG19366,COc1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F,1.200541,diverse set
IMG19497,CCc1ccc(cc1)CN1CCN(CC1)Cc1ccccc1,2.102244,diverse set
IMG19446,COc1cc(Cl)c(OC)cc1NC(=O)/C=C\c1ccccc1,0.450851,diverse set
IMG19455,CCOC(=O)C1CCN(CC1)Cc1ccc(OC)c(C)c1OC,-0.002985,diverse set
IMG19569,CCOC(=O)C1CCCCN1Cc1cccc(Br)c1,0.335985,diverse set
IMG19482,O=C(N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(cc1)c1ccccc1,-0.353898,diverse set
IMG19570,Ic1ccc(cc1)\N=C/c1ccc(Cl)c(c1)[N+](=O)[O-],0.587497,diverse set
IMG19483,Brc1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)C,0.31215,diverse set
IMG19480,Brc1ccc(cc1)\N=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.586273,diverse set
IMG19568,O=C(N/N=C/c1ccc(O)c(Br)c1)c1ccccc1C,0.540268,diverse set
IMG19481,COc1cc2CN(CCc2cc1OC)Cc1cccc(Cl)c1,-2.691943,diverse set
IMG19571,COc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)N(C)C,0.030686,diverse set
IMG19484,CC(C)c1ccc(cc1)CN1CCN(CC1)Cc1ccc2OCOc2c1,-0.662573,diverse set
IMG19604,CCOC(=O)C1CCCN(Cc2ccc(cc2)C(F)(F)F)C1,-0.330504,diverse set
IMG19517,Clc1cccc(c1)N1CCN(CC1)Cc1ccccc1F,-0.422367,diverse set
IMG19601,COc1ccc(/C=N\c2ccc(Br)cc2)c2ccccc12,-2.827903,diverse set
IMG19514,[O-][N+](=O)c1cccc(CN2CCCCCC2)c1,0.75571,diverse set
IMG19513,Brc1cccc(c1)C(=O)Nc1ccc(cc1)C(C)C,1.057191,diverse set
IMG19603,CCOC(=O)C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F,-1.176951,diverse set
IMG19516,[O-][N+](=O)c1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,0.151426,diverse set
IMG19602,COc1ccc(cc1)N1CCN(CC1)Cc1ccc(Br)cc1,-3.032186,diverse set
IMG19515,COc1ccc(/C=N\Cc2ccccc2)c(OC)c1,-1.316484,diverse set
IMG19575,Cc1ccccc1/N=C\c1ccc(cc1)OCc1ccccc1,-1.162465,diverse set
IMG19488,[O-][N+](=O)c1ccccc1CN1CCN(CC1)c1ncccn1,0.635607,diverse set
IMG19574,CC(C)C\C(=N/NC(=O)c1cccc(c1)[N+](=O)[O-])\C,-0.263453,diverse set
IMG19487,CCOC(=O)C1CCCCN1Cc1cc(OC)ccc1OC,-0.058339,diverse set
IMG19573,Clc1ccc(cc1)N1CCN(CC1)Cc1ccc(F)c(Br)c1,-0.178637,diverse set
IMG19486,COC(=O)c1c(C)cc(O)c(C)c1O,-1.462477,diverse set
IMG19572,Cc1ccc(cc1)CN1CCN(CC1)c1ccc(Cl)cc1,-1.002572,diverse set
IMG19485,Ic1ccc(cc1)C1C2=C(OC3=C1C(=O)CC(C)(C)C3)CC(C)(C)CC2=O,0.941052,diverse set
IMG19576,NC(=O)\C=C/C(=O)Nc1ccccc1,-1.261865,diverse set
IMG19489,CN1CCN(CC1)Cc1ccc(Cl)c(c1)[N+](=O)[O-],0.34132,diverse set
IMG19545,COc1ccc(CN2CCc3ccccc3C2)cc1Br,0.501457,diverse set
IMG19632,Clc1ccc(cc1)N1CCN(CC1)Cc1ccc2ccccc2c1,-0.753263,diverse set
IMG19633,O=C(NNC(=O)C1CC1c1ccccc1)Nc1cccc(Cl)c1,-1.007417,diverse set
IMG19620,O=C(Nc1cccc2ccccc12)C1CCCCC1C(=O)O,0.002985,diverse set
IMG19533,[O-][N+](=O)c1ccc(cc1)CN1CCCCCC1,-0.99988,diverse set
IMG19619,CC(C)c1ccc(cc1)\C=C/C(=O)N1CCOCC1,1.104713,diverse set
IMG19532,CC(=O)N(C)c1ccc(\N=C/c2ccccc2O)cc1,-1.306989,diverse set
IMG19618,CCOC(=O)C1CCN(CC1)Cc1c[nH]c2ccccc12,-1.203722,diverse set
IMG19531,COc1cc(C)c(CN2CCN(CC2)c2ccc(Cl)cc2)cc1C,0.605116,diverse set
IMG19617,CCOc1ccccc1N1CCN(CC1)Cc1cccc(C)c1,-0.317045,diverse set
IMG19530,Cl.CCCc1ccc(OCC(O)CN2CCC(C)CC2)cc1,0.403769,diverse set
IMG19616,Brc1cccc(c1)C(=O)NN1C(=O)c2ccccc2C1=O,-0.539583,diverse set
IMG19529,CCOC(=O)C1CCCN(C1)Cc1ccccc1C(F)(F)F,0.000783,diverse set
IMG19357,Clc1ccc(cc1CN1CCN(CC1)c1cccc(C)c1C)[N+](=O)[O-],-0.095339,diverse set
IMG19444,OC1CCCN(C1)Cc1ccccc1,-1.498058,diverse set
IMG19501,COc1c(OC)cc(CN2CCC(O)CC2)cc1OC,0.147608,diverse set
IMG19588,[O-][N+](=O)c1cc(ccc1Cl)CN1CCN(CC1)c1cccc(C)c1C,1.098008,diverse set
IMG19589,Cc1cccc(c1)C(=O)N1CCOCC1,-0.158473,diverse set
IMG19353,CCN1CCN(CC1)Cc1cc(Br)ccc1OC,-1.299795,diverse set
IMG19354,OC1CCN(CC1)Cc1cccc(C)c1,-2.300067,diverse set
IMG19441,Clc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.41483,diverse set
IMG19637,Clc1ccc(cc1)N1CCN(CC1)Cc1ccc(Br)cc1,0.292916,diverse set
IMG19550,COc1cc([N+](=O)[O-])c(CN2CCCCCC2)cc1OC,1.002914,diverse set
IMG19546,O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)c1ccccc1,-2.529163,diverse set
IMG19634,O=C1CCC(=O)N1CNc1ccc(Cl)c(Cl)c1,0.000636,diverse set
IMG19547,CCc1ccccc1NC(=O)/C=C\c1ccc(cc1)C(C)C,1.579595,diverse set
IMG19635,CCOc1ccccc1N1CCN(CC1)Cc1ccc(F)c(F)c1,-0.003181,diverse set
IMG19548,CCOc1ccc(cc1)N(C(=O)C)C1SC(=O)N(c2cccc(C)c2)C1=O,-0.091668,diverse set
IMG19636,Fc1ccccc1CN1CCN(CC1)c1ccccc1,-0.753997,diverse set
IMG19549,COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)C(F)(F)F,-1.029343,diverse set
IMG19311,CCOc1ccccc1CN1CCN(CC1)c1ccccn1,1.004481,diverse set
IMG19398,CCOC(=O)C1CCN(CC1)Cc1cccc(O)c1,3.605881,diverse set
IMG19312,Clc1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)C,6.30913,diverse set
IMG19399,Brc1cc(ccc1\N=C/c1cccc(O)c1O)[N+](=O)[O-],-0.300111,diverse set
IMG19309,Fc1ccc(cc1)\N=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.000783,diverse set
IMG19396,O=C(NNC(=S)Nc1cccc(C)c1)CCC(=O)O,-0.340684,diverse set
IMG19310,Oc1cccc(/C=N\Cc2ccccc2)c1,0.001272,diverse set
IMG19397,CCN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-0.519076,diverse set
IMG19313,NC(=O)c1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,0.000881,diverse set
IMG19400,O=C(\C=C/c1cccc(c1)[N+](=O)[O-])Nc1cccc(c1)C(F)(F)F,-0.599977,diverse set
IMG19304,Cc1ccc(cc1)N1C(=O)SC(Nc2ccc(Cl)cc2)C1=O,-0.12485,diverse set
IMG19305,Brc1ccc(cc1)CN1CCN(CC1)Cc1ccc2OCOc2c1,-1.228193,diverse set
IMG19392,COc1ccc(cc1)C(=O)N/N=C/c1cc(Br)ccc1O,-0.000636,diverse set
IMG19306,CC\C(=N\NC(=O)c1cccc(c1)[N+](=O)[O-])\c1ccccc1,-0.09294,diverse set
IMG19393,CCCCCNC(=O)Nc1cccc(Cl)c1,1.59927,diverse set
IMG19307,COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(OC)c1O,-1.231081,diverse set
IMG19394,COc1ccc(cc1)N1CCN(CC1)Cc1cccc(F)c1,0.046593,diverse set
IMG19308,Cc1c(C)cccc1N1CCN(CC1)Cc1cccs1,-0.000685,diverse set
IMG19395,CN1CCCN(CC1)Cc1ccccc1C,-0.109287,diverse set
IMG19787,CCOc1ccccc1N1CCN(CC1)Cc1ccc(Cl)cc1Cl,-0.831847,diverse set
IMG19786,CCOc1ccc(cc1)NC(=O)Nc1ccccc1,0.318087,diverse set
IMG19699,CCOc1ccc(cc1)\N=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.450774,diverse set
IMG19692,Fc1ccc(CN2CCN(CC2)Cc2ccccc2)cc1F,-0.149616,diverse set
IMG19779,O=C(N/N=C/c1cccc(Br)c1)CN1CCSCC1,-0.46687,diverse set
IMG19691,COc1ccc(/C=N\NC(=S)N)c2ccccc12,-1.100919,diverse set
IMG19778,CC/C(=N\NC(=S)Nc1cccc(C)c1)/c1ccccc1,3.534152,diverse set
IMG19690,S=C(N/N=C/c1sccc1C)Nc1cccc(C)c1,5.028533,diverse set
IMG19777,O=C(N/N=C/c1cccc(Cl)c1)CN1CCCCCC1,0.01799,diverse set
IMG19689,CC(=O)Nc1ccc(cc1)\N=C/c1ccc2ccccc2c1,-1.320726,diverse set
IMG19831,Clc1cccc(c1)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],-0.157424,diverse set
IMG19693,O=C(Nc1ccccc1)Nc1ccccc1Br,0.023997,diverse set
IMG19780,C/C(=N/NC(=O)c1ccc(O)cc1O)/C=C\c1ccccc1,-0.924214,diverse set
IMG19828,C=CCc1cccc(/C=N\c2cc(NC(=O)C)c(Cl)cc2Cl)c1O,-0.036147,diverse set
IMG19740,Clc1ccc(cc1)CN1CCN(CC1)c1ccccc1F,-0.497728,diverse set
IMG19827,COc1ccc(/C=N\c2ccc(C)cc2)c2ccccc12,-1.18708,diverse set
IMG19739,Fc1cccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1,0.010869,diverse set
IMG19826,Cc1ccc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)s1,-0.307936,diverse set
IMG19738,CCOc1ccccc1CN1CCC(O)CC1,-0.727863,diverse set
IMG19930,C=CCC\C(=N\NC(=S)Nc1cccc(C)c1)\C,-0.629312,diverse set
IMG19842,Fc1ccc(cc1)C(=O)NNC(=O)c1cccc(Br)c1,-0.418813,diverse set
IMG19929,CCCCOC(=O)c1ccc(cc1)NC(=O)OC,-0.332246,diverse set
IMG19974,Cc1ccccc1N1C(=S)S\C(=C\C=C/c2ccccc2)\C1=O,-1.725338,diverse set
IMG19886,Oc1ccc(C(=O)N/N=C/c2ccccc2Cl)c(O)c1,1.726057,diverse set
IMG19973,c1ccc(C/N=C/c2ccc(cc2)OCc2ccccc2)cc1,0.959757,diverse set
IMG19724,C=CCC\C(=N/NC(=O)c1cccc(c1)[N+](=O)[O-])\C,2.508129,diverse set
IMG19811,COc1ccccc1N1C(=S)S\C(=C\C=C/c2ccccc2)\C1=O,0.320262,diverse set
IMG19725,COc1ccc(cc1)\N=C/c1ccc2ccccc2c1,-0.293184,diverse set
IMG19812,CCN(c1ccccc1)C(=O)c1ccc(cc1)c1ccccc1,0.071857,diverse set
IMG19722,O=C(N/N=C/c1ccc(cc1)c1ccccc1)CN1CCSCC1,-1.123147,diverse set
IMG19723,COc1ccc(cc1)N1CCN(CC1)Cc1cc(ccc1Cl)[N+](=O)[O-],-1.255678,diverse set
IMG19810,Cc1ccc(\N=C/c2cc(ccc2O)[N+](=O)[O-])c(C)c1,1.23901,diverse set
IMG19726,CN1CCCN(CC1)Cc1ccc(Cl)c(Cl)c1,-1.143011,diverse set
IMG19813,O=C(NNC(=O)c1cccc(Br)c1)Nc1ccccc1,-0.04434,diverse set
IMG20001,Oc1ccc(cc1/C=N\Cc1ccccc1)[N+](=O)[O-],0.651384,diverse set
IMG19914,O=C(\C=C/C(=O)O)NNC(=O)c1cccc(Br)c1,0.608615,diverse set
IMG20002,O=C(N/N=C/c1cccnc1)c1cccc2ccccc12,-1.018339,diverse set
IMG19915,Clc1cccc(\N=C/c2cc(Cl)ccc2O)c1,-0.017241,diverse set
IMG20003,CCN1CCN(CC1)CC(=O)N/N=C/c1cccc(F)c1,-0.362323,diverse set
IMG19916,O=C(c1ccccc1)c1sc2nc3CCCCc3cc2c1N,-0.014117,diverse set
IMG20004,CCOC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-1.428844,diverse set
IMG19917,C/C(=N/NC(=O)c1cccc(c1)[N+](=O)[O-])/C1CC1,-0.75871,diverse set
IMG20005,Brc1ccc(O)c(c1)C(=O)N/N=C/c1ccc(O)c(Br)c1,-0.093782,diverse set
IMG19918,O=C(\C=C/c1c2ccccc2cc2ccccc12)c1ccncc1,-0.543828,diverse set
IMG19961,CCCCOC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(C)cc1,-0.794982,diverse set
IMG19874,Ic1ccc(cc1)\N=C/c1cc2OCOc2cc1[N+](=O)[O-],0.63128,diverse set
IMG19870,Brc1cccc(c1)C(=O)NN=C1CCCCC1,-0.092585,diverse set
IMG19958,Brc1cc(/C=N\NC(=O)c2cccc3ccccc23)cc(Br)c1O,-1.037246,diverse set
IMG19871,Clc1ccc(Cl)c(/N=C\c2cc(ccc2O)[N+](=O)[O-])c1,-1.571308,diverse set
IMG19959,O=C(OCc1ccccc1)C1CN1C(C)(C)C,-0.892949,diverse set
IMG19872,Clc1ccc(cc1)\N=C/c1cc(ccc1O)[N+](=O)[O-],0.13755,diverse set
IMG19960,O=C(Nc1cccc(F)c1)C1CCCCC1C(=O)O,0.428557,diverse set
IMG19830,OC(=O)CCCC(=O)Nc1ccc(Cl)cc1,-0.542651,diverse set
IMG19743,CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCCC1,0.053075,diverse set
IMG19775,COc1ccc(/C=N\NC(=O)CN2CCCCCCC2)cc1C,-0.030806,diverse set
IMG19688,O=C(N/N=C/c1ccc(Cl)cc1)CN1CCCCCCC1,0.0532,diverse set
IMG19776,Clc1ccc([N+](=O)[O-])c(CN2CCc3ccccc3C2)c1,1.377862,diverse set
IMG19698,COc1ccccc1/N=C\c1ccccc1O,0.003873,diverse set
IMG19785,CN1CCN(CC1)Cc1ccc(F)cc1,-1.422389,diverse set
IMG19697,CCOC(=O)C1CCCN(Cc2ccc(cc2)c2ccccc2)C1,0.300711,diverse set
IMG19784,O=C(Nc1cccc(Cl)c1C)C1CC1c1ccccc1,-0.028276,diverse set
IMG19696,Cc1cccc(c1)C(=O)N/N=C/c1cccc(O)c1O,-0.14871,diverse set
IMG19783,CCOc1ccccc1N1CCN(CC1)Cc1ccc2ccccc2c1,0.014804,diverse set
IMG19695,Clc1cccc(c1)N1CCN(CC1)Cc1ccc(F)c(F)c1,-1.175274,diverse set
IMG19782,Brc1cccc(c1)C(=O)Nc1ccc(Cl)c(Cl)c1,0.041082,diverse set
IMG19694,Clc1ccc(/C=N\n2cnnc2)cc1Cl,0.132875,diverse set
IMG19781,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(cc1)N(C)C,-1.188944,diverse set
IMG19741,COc1ccc(cc1)CN(C)C1CCN(C)CC1,0.463413,diverse set
IMG19854,c1ccc(cc1)c1nnn(n1)C12CC3CC(CC(C3)C2)C1,-1.096286,diverse set
IMG19942,CCOc1ccc(cc1)C(=O)N/N=C(/CC)\c1ccc(O)cc1,-0.610437,diverse set
IMG19855,CCc1ccccc1NC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-0.205377,diverse set
IMG19943,O=C(N/N=C/c1cccc(F)c1)CN1CCCCCCC1,-1.870332,diverse set
IMG19856,COc1cc(OC)ccc1/C=N\c1cccc(C)c1,-1.3882,diverse set
IMG19944,O=C(N/N=C/c1ccccc1Cl)CN1CCCCCCC1,-0.071857,diverse set
IMG19857,n1ccc(cc1)\C=N/N(Cc1ccccc1)c1ccccc1,-0.09575,diverse set
IMG19945,O=C(N/N=C/c1ccc(cc1)N(C)C)CN1CCSCC1,0.664814,diverse set
IMG19858,Clc1ccccc1/N=C\c1ccc(cc1)OCc1ccccc1,1.442451,diverse set
IMG19742,COc1ccc(CN2CCCCCC2)c(C)c1C,0.166576,diverse set
IMG19829,Clc1ccc(cc1CN1CCc2ccccc2C1)[N+](=O)[O-],-0.065672,diverse set
IMG19977,CCc1ccccc1NC(=O)Nc1cccc(Cl)c1,2.681243,diverse set
IMG19890,CCOc1ccc(cc1)NC(=O)Nc1cccc(Cl)c1,8.286274,diverse set
IMG19976,Brc1cc(Br)c(O)c(c1)C(=O)N/N=C/c1ccccc1,-2.699275,diverse set
IMG19889,CC(C)c1ccc(cc1)NC(=O)c1cccs1,0.170886,diverse set
IMG19975,COc1cc(/C=N\c2cccc(c2)C(=O)N)ccc1O,-0.074792,diverse set
IMG19888,Cc1cccc(c1)C(=O)NNC(=O)c1cccc(Br)c1,-0.693173,diverse set
IMG19887,Oc1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c(O)c1,0.633373,diverse set
IMG19978,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(cc1)[N+](=O)[O-],-0.334702,diverse set
IMG19891,Br.C#CC(C)(C)N1CCC(O)(C(C)C1)c1ccccc1,4.877845,diverse set
IMG19825,O=C(NN=C1CCCC1)c1cccc(c1)[N+](=O)[O-],3.067521,diverse set
IMG19682,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(F)c1,-1.518909,diverse set
IMG19769,Clc1ccc(cc1Cl)N1C(=O)c2c(cccc2[N+](=O)[O-])C1=O,0.603202,diverse set
IMG19680,COc1ccc(cc1)C(=O)NN=C1CCCCC1,-0.085224,diverse set
IMG19767,O=C(N/N=C/c1cocc1)CN1CCSCC1,-1.24965,diverse set
IMG19681,[O-][N+](=O)c1cc(ccc1Cl)CN1CCN(CC1)c1cccc(c1)C(F)(F)F,0.013212,diverse set
IMG19768,O=C(Nc1ccccc1Cl)C1CCCCC1C(=O)O,-0.133469,diverse set
IMG19678,COc1cc2c(cc1OC)CC(C)(C)n1c2nc2ccccc2c1=O,-0.305031,diverse set
IMG19679,O=c1cc(oc(c2ccccc2)c1Br)c1ccccc1,-0.77871,diverse set
IMG19766,Brc1cccc(\N=C/c2cc(ccc2O)[N+](=O)[O-])c1,-0.842623,diverse set
IMG19950,COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N,1.872373,diverse set
IMG19863,O=C1CCCN1c1cccc(c1)C(=O)N\N=C(\C)/c1ccncc1,2.445768,diverse set
IMG19947,Cc1cccc(c1)NC(=O)CN1C(=S)S/C(=C/c2ccccc2)/C1=O,-1.269639,diverse set
IMG19860,CC(=O)Nc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,2.460634,diverse set
IMG19946,Clc1cccc(c1)NC(=O)Nc1cccc(c1)C(F)(F)F,-0.28221,diverse set
IMG19859,S=C1S/C(=C\c2ccccc2)/C(=O)N1NC(=O)c1ccccc1Cl,-1.007272,diverse set
IMG19949,O=C(CNC(=O)c1ccc(C)cc1)OCC(=O)c1ccccc1,0.196164,diverse set
IMG19862,COc1ccc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)cc1,0.01343,diverse set
IMG19948,CC(=O)Nc1cc(\N=C/c2ccc(O)cc2O)c(Cl)cc1Cl,0.750965,diverse set
IMG19861,COc1ccc(CN2CCc3c(C2)[nH]c2ccccc32)cc1Br,0.075729,diverse set
IMG19991,COc1ccc(cc1)C(=O)N\N=C(\C)/CC(C)C,1.187997,diverse set
IMG19904,COc1ccc(cc1)C(=O)N/N=C\c1ccc(C)cc1,-1.904667,diverse set
IMG19990,O/N=C/c1cccc(OCc2ccccc2)c1,-1.406617,diverse set
IMG19903,OC(=O)CCC(=O)Nc1ccc2c(c1)oc1ccccc21,-2.131679,diverse set
IMG19993,Oc1c(Br)cc(/C=N\n2cnnc2)cc1Br,1.630359,diverse set
IMG19906,Ic1cc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])ccc1C,-0.258109,diverse set
IMG19992,CCOC(=O)c1ccc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])cc1,-0.544015,diverse set
IMG19905,O=C(Nc1ccccc1Br)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,1.339351,diverse set
IMG19994,Clc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,0.065672,diverse set
IMG19919,COc1ccc(cc1)C(=O)N/N=C\c1sccc1C,1.21898,diverse set
IMG20006,CCN1CCN(CC1)CC(=O)N/N=C/c1cscc1,-1.594202,diverse set
IMG20007,Cc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,1.00848,diverse set
IMG19875,O=C(N/N=C/c1ccc(cc1)C(F)(F)F)CN1CCCCCCC1,-0.335088,diverse set
IMG19962,CCN1CCN(CC1)CC(=O)N/N=C/c1ccccc1F,4.015816,diverse set
IMG19963,Clc1ccccc1C(=O)n1nnc2ccccc12,0.477853,diverse set
IMG19712,COc1cc(Cl)c(OC)cc1NS(=O)(=O)c1ccc(Br)cc1,0.393441,diverse set
IMG19799,Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl,-1.035059,diverse set
IMG19711,Clc1ccccc1/N=C\c1ccc(Cl)c(c1)[N+](=O)[O-],1.549414,diverse set
IMG19714,Clc1cccc(c1)NC(=O)Nc1cccc(Cl)c1Cl,1.867656,diverse set
IMG19801,Fc1ccc(cc1)/C(=N\NC(=O)c1ccc(F)cc1)\C,2.91499,diverse set
IMG19713,CCOC(=O)C1CCCN(C1)Cc1cc(OC)ccc1OC,-0.789381,diverse set
IMG19800,CCOc1ccc(cc1)N1C(=S)S/C(=C\c2ccc(O)cc2)/C1=O,-1.61266,diverse set
IMG19715,CCC\C(=N\NC(=O)c1ccc(O)cc1O)\c1ccccc1,-1.711346,diverse set
IMG19802,O=C(N/N=C/c1cccc(O)c1O)C1C2CCCCC12,2.1165,diverse set
IMG19935,Oc1ccc(cc1/C=N\c1ccc2ccccc2c1)[N+](=O)[O-],1.596784,diverse set
IMG19727,O=C(\C=C/c1ccccc1)Nc1ccc(I)cc1,4.424218,diverse set
IMG19814,O=C(Cc1ccccc1)N1CCCCCC1,-0.138497,diverse set
IMG19728,O=C(NNC(=O)c1ccncc1)Nc1cccc(Cl)c1,-1.148268,diverse set
IMG19815,Fc1ccc(cc1)C(=O)N/N=C(\C)/c1ccc(cc1)[N+](=O)[O-],0.068088,diverse set
IMG19729,CCOc1ccc(cc1)\N=C/c1ccc2ccccc2c1,2.436897,diverse set
IMG19816,CCOC(=O)C1CCCCN1Cc1cccc(c1)[N+](=O)[O-],-1.152204,diverse set
IMG19730,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccs1,-0.01343,diverse set
IMG19817,COc1ccc(/C=N\c2ccc(cc2)C(=O)N)c2ccccc12,-0.683564,diverse set
IMG19731,Cc1ccc(cc1)N1C(=O)SC(Nc2ccccc2C)C1=O,-0.821988,diverse set
IMG19818,Fc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)c(F)c1.OC(=O)C(=O)O,-0.201369,diverse set
IMG19687,COc1cc2CN(CCc2cc1OC)Cc1ccccc1Cl,-0.003873,diverse set
IMG19774,CCOc1cc(ccc1OC)CN1CCC(O)CC1,0.275599,diverse set
IMG19683,Cc1cccc(c1)N1C(=O)SC(Nc2ccccc2C)C1=O,-0.727738,diverse set
IMG19770,CC\C(=N\NC(=O)c1cc(Br)cc(Br)c1O)\C,-0.002676,diverse set
IMG19684,OC1CCN(CC1)Cc1ccccc1[N+](=O)[O-],-0.500726,diverse set
IMG19771,O=C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,-1.160678,diverse set
IMG19685,Clc1cccc(c1)N1CCN(CC1)Cc1cc(ccc1Cl)[N+](=O)[O-],0.014117,diverse set
IMG19772,O=C1CC(C)(C)CC2=C1C(C1=C(O2)CC(C)(C)CC1=O)c1cccc2ccccc12,0.518779,diverse set
IMG19686,CC(C)c1ccc(cc1)NC(=O)C(c1ccccc1)c1ccccc1,-0.218755,diverse set
IMG19773,O=C(N/N=C/c1ccc(Cl)cc1)CN1CCCCCC1,0.134551,diverse set
IMG19707,Clc1ccccc1N1CCN(CC1)Cc1ccc(F)c(Br)c1,-1.71804,diverse set
IMG19794,CCN1CCN(CC1)Cc1ccc(cc1)C(F)(F)F,0.321782,diverse set
IMG19708,CCOC(=O)C1CCCN(Cc2ccc(Br)s2)C1,-0.245179,diverse set
IMG19795,NS(=O)(=O)c1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1,-1.085886,diverse set
IMG19809,COc1ccc(/C=N\c2ccc(cc2Br)[N+](=O)[O-])c2ccccc12,-2.226044,diverse set
IMG19808,O=C(N/N=C/c1cccc(Cl)c1Cl)CN1CCSCC1,-1.07611,diverse set
IMG19721,OCc1cccc(\N=C/c2cc(ccc2O)[N+](=O)[O-])c1,-1.674397,diverse set
IMG19792,COc1ccc(OC)c(/C=N\NC(=O)CN2CCSCC2)c1,1.335489,diverse set
IMG19934,Clc1c(cccc1Cl)NC(=O)c1ccccc1Br,0.838073,diverse set
IMG19847,Fc1ccc(cc1)C(=O)N/N=C/c1ccco1,0.08055,diverse set
IMG19933,CC(=O)N(C)c1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,-0.410317,diverse set
IMG19846,OC(=O)c1c(C(=O)N2CCCCCC2)c(Cl)c(Cl)c(Cl)c1Cl,-0.093064,diverse set
IMG19932,Ic1ccc(cc1)\N=C/c1cc(ccc1O)[N+](=O)[O-],-1.185352,diverse set
IMG19845,COc1ccccc1N1CCN(CC1)C(=O)c1ccc(Cl)c(c1)[N+](=O)[O-],0.320221,diverse set
IMG19931,Cc1ccc(cc1/N=C\c1ccc(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],-0.948898,diverse set
IMG19844,c1ccc(cc1)c1nc2CCCCc2c(n1)c1ccccc1,-0.543838,diverse set
IMG19843,Clc1cccc(c1)C(=O)N/N=C/c1c(C)cc(C)cc1C,0.100414,diverse set
IMG19952,CC(=O)Nc1cccc(\N=C/c2c(O)ccc3ccccc23)c1,-0.777981,diverse set
IMG19864,Oc1cccc(\C=N/c2ccccc2C)c1,0.626533,diverse set
IMG19951,COc1cccc(c1)C(=O)NNC(=O)Nc1cccc(Cl)c1,0.030806,diverse set
IMG19996,COC(=O)CCC(=O)NNC(=O)c1cccc(Br)c1,0.315067,diverse set
IMG19908,Clc1ccc(cc1Cl)NC(=O)C1CCC(C)(C(=O)O)C1(C)C,-0.497874,diverse set
IMG19995,Clc1ccc(cc1)C(=O)N/N=C/c1ccc(O)cc1O,-1.775894,diverse set
IMG19765,CCOC(=O)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F,-0.879842,diverse set
IMG19764,CCOC(=O)C1CCN(CC1)S(=O)(=O)c1ccccc1,-0.923922,diverse set
IMG19677,O=C(Nc1cccc(Cl)c1C)C(c1ccccc1)c1ccccc1,0.183525,diverse set
IMG19967,O=C(/C=C\C(=O)N)Nc1ccccc1Cl,-0.62369,diverse set
IMG19880,Oc1ccc(cc1\C=N/c1ccccc1I)[N+](=O)[O-],0.153947,diverse set
IMG19965,S=C(N/N=C(\C)/c1cccc(c1)[N+](=O)[O-])Nc1cccc(C)c1,0.252633,diverse set
IMG19878,O=C(\C=C/c1ccccc1)Nc1ccc(cc1)C(=O)O,-0.288676,diverse set
IMG19966,COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1,-0.678067,diverse set
IMG19879,OC(=O)c1ccc(cc1O)N1C(=O)c2ccccc2C1=O,0.150907,diverse set
IMG19876,O=C(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,0.003238,diverse set
IMG19964,CCn1c2ccc(/C=N\c3cccc(c3)C(=O)N)cc2c2ccccc12,-4.116396,diverse set
IMG19877,Brc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1,-1.835028,diverse set
IMG19983,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(Br)cc1,1.04343,diverse set
IMG19896,Brc1cc(Br)c(O)c(c1)C(=O)N/N=C/c1c(O)ccc2ccccc12,-0.430057,diverse set
IMG19981,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccc(I)c1,-0.589699,diverse set
IMG19894,Brc1ccc(cc1)C(=O)NCc1cccnc1,-0.241493,diverse set
IMG19982,COc1ccc(Br)cc1/C=N\NC(=O)c1cc(Br)ccc1O,-0.462206,diverse set
IMG19895,CCOC(=O)c1sc2nc(ccc2c1N)c1ccccc1,-0.133219,diverse set
IMG19979,Fc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-0.770006,diverse set
IMG19892,Clc1ccc(c(Cl)c1)C(=O)n1nc(C)cc1C,0.040093,diverse set
IMG19980,Cc1ccc(cc1)C(=O)c1sc2nc3CCCCc3cc2c1N,0.118873,diverse set
IMG19893,O=C(Nc1cccc(c1)C(F)(F)F)C1CC1c1ccccc1,0.608251,diverse set
IMG19957,Ic1cccc(c1)C(=O)N/N=C/c1cccc(O)c1O,-0.902684,diverse set
IMG19997,Clc1cccc(c1)C(=O)N/N=C/c1cccc2ccccc12,-0.01799,diverse set
IMG19910,Ic1ccc(cc1)\N=C/c1c(O)ccc2ccccc12,-2.000959,diverse set
IMG19909,Brc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,5.636805,diverse set
IMG19999,Ic1ccc(cc1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O,-1.355717,diverse set
IMG19912,O=C(/C=C\c1ccccc1)Nc1ccc(Cl)c(Cl)c1,0.15555,diverse set
IMG19998,Oc1ccccc1/C=N\c1ccc(C)c(I)c1,-2.983619,diverse set
IMG19911,COc1ccc(cc1)NC(=O)c1sc2nc(C)cc(C)c2c1N,0.398262,diverse set
IMG19819,CCCCOC(=O)c1ccc(cc1)NC(=O)c1ccc(Cl)cc1Cl,1.19796,diverse set
IMG20000,Clc1ccc(cc1)NC1SC(=O)N(c2cccc(C)c2)C1=O,0.404394,diverse set
IMG19913,CCN(CC)C(=O)CCCOc1ccc(Cl)cc1Cl,1.352605,diverse set
IMG19732,[O-][N+](=O)c1cccc(/C=N\C2CCCCC2)c1,-0.423768,diverse set
IMG19820,O=C(\C=C/c1ccccc1)Nc1ccc(cc1)S(=O)(=O)N,-0.804841,diverse set
IMG19873,Ic1ccc(cc1)\N=C/c1ccc2OCOc2c1,1.780985,diverse set
IMG19717,COc1cc(ccc1OC)CN1CCC(CC1)Cc1ccccc1,-0.010869,diverse set
IMG19804,COc1ccc(/C=N\c2ccc(C)c(I)c2)c2ccccc12,-2.205982,diverse set
IMG19716,OC1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-],0.27384,diverse set
IMG19803,Oc1ccc(cc1/C=N\c1ccc(C)c(Br)c1)[N+](=O)[O-],0.487182,diverse set
IMG19719,OC1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],2.317983,diverse set
IMG19806,O=C(N/N=C/c1cccc(C)c1)CN1CCCCCCC1,-0.228458,diverse set
IMG19936,CCN1CCN(CC1)CC(=O)N/N=C/c1scc(Br)c1,0.609354,diverse set
IMG19805,COc1cc(OC)ccc1NC(=O)CC(=O)C,-0.014804,diverse set
IMG19797,O=C(CNC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccccc1,-1.08067,diverse set
IMG19710,Clc1cccc(\N=C/c2cc(Br)cc(Br)c2O)c1,-0.996664,diverse set
IMG19720,Clc1ccc(cc1CN1CCSCC1)[N+](=O)[O-],0.315411,diverse set
IMG19939,Oc1ccc(C(=O)N\N=C(\C)/c2ccco2)c(O)c1,1.875059,diverse set
IMG19852,CCN1CCN(CC1)CC(=O)N/N=C/c1cccc(C)c1,-0.110148,diverse set
IMG19671,c1ccc(cn1)\C=N/c1cccc2ccccc12,-0.023997,diverse set
IMG19758,Clc1ccc(cc1Cl)NC(=O)C12CC3CC(CC(C3)C2)C1,-0.460488,diverse set
IMG19668,CCN1CCN(CC1)Cc1cc(C)ccc1C,-0.307238,diverse set
IMG19755,O=C(N/N=C/c1ccco1)c1cccc(c1)[N+](=O)[O-],0.140569,diverse set
IMG19667,O=C(N/N=C/c1scc(Br)c1)CN1CCSCC1,-0.857,diverse set
IMG19670,Clc1cccc(c1)N1CCN(CC1)Cc1ccc(F)c(Br)c1,-0.879905,diverse set
IMG19757,Clc1ccc(cc1/C=N\c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-],0.338003,diverse set
IMG19756,O=C(/C=C\c1ccccc1)Nc1cccc(Cl)c1,4.168451,diverse set
IMG19753,COc1cccc(/C=N\NC(=O)c2ccc(F)cc2)c1,1.850853,diverse set
IMG19666,Fc1cccc(c1)CN1CCc2c(C1)[nH]c1ccccc21,0.399698,diverse set
IMG19754,Cc1ccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c(C)c1,0.189199,diverse set
IMG19676,CCOC(=O)c1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,2.173333,diverse set
IMG19763,C=CCN(CC=C)C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,-0.78809,diverse set
IMG19673,[O-][N+](=O)c1ccc(cc1)CN1CCN(CC1)c1ncccn1,-0.199828,diverse set
IMG19760,CCN1CCN(CC1)CC(=O)N/N=C/c1cccc(Br)c1,-0.006913,diverse set
IMG19672,CCN(CC)C(=O)C1CCCN(C1)Cc1cc(Br)ccc1OC,0.937748,diverse set
IMG19759,CCOC(=O)c1sc2nc(C)cc(C)c2c1N,-0.213498,diverse set
IMG19675,Fc1ccc(CN2CCN(CC2)c2ccccc2)cc1Br,-0.770725,diverse set
IMG19762,CC(=O)Nc1cc(\N=C/c2ccccc2O)c(Cl)cc1Cl,0.776596,diverse set
IMG19674,OC(=O)C(=O)O.c1ccc(cc1)CN1CCN(CC1)Cc1cccs1,-0.196705,diverse set
IMG19761,COc1ccc(cc1)\C=C1\SC(=S)N(C/1=O)c1ccccc1OC,0.819677,diverse set
IMG19704,O=C(Nc1cccc(Cl)c1Cl)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-3.42164,diverse set
IMG19791,COc1ccc(cc1)CC(=O)Nc1cccc(F)c1,-1.640676,diverse set
IMG19700,Cc1ccc(cc1)/C(=N\NC(=O)c1ccc(F)cc1)\C,-1.184322,diverse set
IMG19701,O=C(N1CCCCCC1)c1ccc(Cl)c(c1)[N+](=O)[O-],0.900602,diverse set
IMG19788,Fc1ccc(cc1)NC(=O)Nc1cccc(Cl)c1,0.154395,diverse set
IMG19702,Cc1ccc(cc1)N1C(=S)S\C(=C\C=C/c2ccccc2)\C1=O,0.2295,diverse set
IMG19789,C1Oc2ccc(CN3CCc4c(C3)[nH]c3ccccc43)cc2O1,-0.252633,diverse set
IMG19703,Brc1ccc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)s1,-0.013212,diverse set
IMG19790,Clc1ccc(cc1\C=N/c1ccccc1Cl)[N+](=O)[O-],6.321899,diverse set
IMG19937,COc1ccccc1N1CCN(CC1)C(=O)c1cccs1,0.24193,diverse set
IMG19850,O=C(N/N=C/c1ccccc1Br)CN1CCCCCCC1,-0.774452,diverse set
IMG19938,CC(=C(NC(=O)c1ccccc1)C(=O)N\N=C\C=C/c1ccccc1)C,0.028276,diverse set
IMG19851,CCN(CC)c1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1,-0.325031,diverse set
IMG19737,Cc1ccc(cc1)N1C(=O)SC(C1=O)N(C(=O)C)c1ccc(Br)cc1,-1.519034,diverse set
IMG19824,Clc1ccc(cc1)\N=C/c1c(O)ccc2ccccc12,1.626517,diverse set
IMG19736,CCOC(=O)C1CCN(CC1)Cc1ccc2ccccc2c1,-0.157487,diverse set
IMG19823,Oc1ccc(cc1)\C=N/C1CCCCC1,-0.474741,diverse set
IMG19735,CCN(CC)c1ccc(\C=N/c2ccc(I)cc2)cc1,0.085224,diverse set
IMG19822,Cc1cccc(/N=C\c2ccc(cc2)OCc2ccccc2)c1,0.455959,diverse set
IMG19734,CCOC(=O)C1CCCN(Cc2ccc(cc2)[N+](=O)[O-])C1,-0.267114,diverse set
IMG19821,Brc1ccccc1C(=O)n1nnc2ccccc12,2.739295,diverse set
IMG19733,O=C(N/N=C/c1ccc(F)c(Br)c1)CN1CCCCCC1,0.035991,diverse set
IMG19848,[O-][N+](=O)c1ccc(\N=C/c2ccc3ccccc3c2)cc1,-0.66344,diverse set
IMG19718,Clc1ccc(cc1\C=N/c1ccccc1C)[N+](=O)[O-],1.356842,diverse set
IMG19849,CC(=O)N(C)c1ccc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])cc1,2.292747,diverse set
IMG19798,Brc1csc(CN2CCN(C/C=C/c3ccccc3)CC2)c1,0.157424,diverse set
IMG19807,OC1CCN(CC1)Cc1ccc(F)cc1,-0.599131,diverse set
IMG19921,CCOc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,2.542673,diverse set
IMG19834,COc1ccccc1N1CCN(CC1)C(=O)c1ccc(F)cc1,-1.580678,diverse set
IMG19922,n1ncn(c1)/N=C/c1ccc2OCOc2c1,-0.093761,diverse set
IMG19835,CCNC1CCCc2c1[nH]c1ccc(C)cc21,0.394066,diverse set
IMG19832,COc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)c1O,3.146145,diverse set
IMG19920,COc1ccccc1/N=C\c1ccc(cc1)\C=N/c1ccccc1OC,-1.826356,diverse set
IMG19833,CSc1ccc(/C=N\NC(=O)CN2CCCCCCC2)cc1,0.796159,diverse set
IMG19923,CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1,-0.721679,diverse set
IMG19836,O=C(N/N=C/c1ccc(F)c(F)c1)CN1CCSCC1,0.908826,diverse set
IMG19956,O=C(N/N=C/c1ccc(Br)cc1)CN1CCCCCCC1,0.04434,diverse set
IMG19869,Oc1ccccc1/C=N\c1ccc(C)c(C)c1,-2.077771,diverse set
IMG19953,CCOc1ccccc1/C=N\NC(=O)c1ccccc1C,0.645397,diverse set
IMG19866,COC(=O)c1sc2nc(C)cc(C)c2c1N,0.70931,diverse set
IMG19865,Cc1ccc(/C=N\NC(=O)c2ccccc2C)o1,-1.034466,diverse set
IMG19955,Brc1cc(Br)c(O)c(c1)C(=O)N/N=C/c1ccco1,-1.545197,diverse set
IMG19868,O=C(N/N=C/c1cccc(O)c1O)c1ccccc1,4.40098,diverse set
IMG19954,Clc1ccc(cc1)C(=O)c1sc2nc(C)ccc2c1N,1.091237,diverse set
IMG19867,O=C(N/N=C/c1cccc(C)c1)CN1CCSCC1,-0.814659,diverse set
IMG19927,COc1ccc2ccccc2c1/C=N\CCc1ccccc1,-0.337461,diverse set
IMG19840,Clc1ccc(cc1)NC(=O)c1ccc2nc3ccccc3nc2c1,3.232421,diverse set
IMG19926,Fc1ccc(/N=C\c2ccc(cc2)OCc2ccccc2)cc1,-0.123807,diverse set
IMG19839,Fc1ccc(cc1)C(=O)N/N=C/c1cc(Br)cc(Br)c1O,-0.287322,diverse set
IMG19925,COc1ccc(cc1)NC(=O)\C=C/c1ccc(cc1)C(C)C,0.073043,diverse set
IMG19838,Clc1ccc(OCCCC(=O)N(C(C)C)C(C)C)c(Cl)c1,0.050701,diverse set
IMG19924,Fc1ccc(cc1)C(=O)N/N=C(\C)/c1ccccc1,0.378179,diverse set
IMG19837,O=C(N/N=C/c1cccc2ccccc12)CN1CCCCCCC1,1.358851,diverse set
IMG19928,Cc1cccc(c1)C(=O)N/N=C/c1ccc2OCOc2c1,4.750216,diverse set
IMG19841,Brc1cccc(c1)C(=O)N/N=C\c1ccc(o1)[N+](=O)[O-],-0.305312,diverse set
IMG19897,Brc1ccc(cc1)\N=C/c1ccc(Cl)c(c1)[N+](=O)[O-],-0.543557,diverse set
IMG19984,[K+].CCN(CC(O)COc1ccccc1Cl)S(=O)(=O)[O-],0.566451,diverse set
IMG19985,Clc1ccc(Cl)c(c1)NC(=O)C1CC1c1ccccc1,-1.265777,diverse set
IMG19972,Cc1cccc(c1)C(=O)Nc1ccc(Cl)c(Cl)c1,5.189351,diverse set
IMG19885,COc1ccc(/C=N\c2ccc(I)cc2)c(OC)c1,-0.036751,diverse set
IMG19971,O=C(N/N=C/c1ccsc1)CN1CCCCCCC1,0.783967,diverse set
IMG19884,CCOc1ccc(cc1)\N=C/c1ccc(OC)c2ccccc12,-1.957368,diverse set
IMG19970,COc1ccc(cc1)C(=O)N/N=C\c1ccc(Br)s1,0.315328,diverse set
IMG19883,COc1ccc(cc1)n1c2cc(O)ccc2c([N+](=O)[O-])c1C,-0.189334,diverse set
IMG19969,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1c1ccccc1,-1.534703,diverse set
IMG19882,COc1cc(OC)c(Br)cc1/C=N\c1ccc(I)cc1,0.14869,diverse set
IMG19968,COc1ccc(cc1)/C(=N/NC(=O)c1cccc(Br)c1)\C,-0.035553,diverse set
IMG19881,OCc1cccc(\N=C/c2ccc3ccccc3c2)c1,-1.613483,diverse set
IMG19709,CCOC(=O)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1,-0.883163,diverse set
IMG19796,CN1CCCN(CC1)Cc1cccc(c1)Oc1ccccc1,-1.115411,diverse set
IMG19853,CC(=O)Oc1ccc(cc1)/C=C1\N=C(OC/1=O)c1cccc(C)c1,-0.053075,diverse set
IMG19940,COc1cccc(/C=N\c2ccc(I)cc2)c1O,-1.160522,diverse set
IMG19941,O=C(/C=C\c1ccc(cc1)C(C)C)Nc1ccccc1Br,1.612733,diverse set
IMG19705,CCc1ccc(cc1)CN1CCN(CC1)c1ccccc1OC,-1.265881,diverse set
IMG19706,COc1ccc(/C=N\C2CCCCC2)c(OC)c1,-0.015429,diverse set
IMG19793,Brc1ccc(cc1)C(=O)Nc1ccc(I)cc1,0.006913,diverse set
IMG19989,CCOc1ccccc1/N=C\c1ccc(cc1)OCc1ccccc1,-0.289019,diverse set
IMG19902,Clc1ccc(O)c(\C=N/c2ccccc2Br)c1,-2.240557,diverse set
IMG19898,Cc1cc(\N=C/c2ccccc2[N+](=O)[O-])cc(C)c1,-0.003238,diverse set
IMG19986,CSc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,2.529493,diverse set
IMG19899,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(cc1)C(C)C,0.205377,diverse set
IMG19987,CCN1CCN(CC1)CC(=O)N/N=C/c1ccccc1,-2.483018,diverse set
IMG19900,O=C(N/N=C/c1ccc(F)cc1F)CN1CCCCCC1,-1.830312,diverse set
IMG19988,O=C(CCCC(=O)O)Nc1cccc(C)c1,0.168325,diverse set
IMG19901,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(Cl)cc1,-0.026142,diverse set
IMG19663,COc1ccc(cc1)C(=O)NNC(=O)c1cccc(C)c1,0.019469,diverse set
IMG19750,FC(F)(F)c1cccc(c1)N1CCN(CC1)Cc1cccs1,-0.328737,diverse set
IMG19664,CCc1ccccc1NC(=O)C1CCCCC1C(=O)O,0.298316,diverse set
IMG19751,COc1ccc(/C=N\NC(=O)c2ccccc2I)c2ccccc12,-0.201244,diverse set
IMG19661,CCOc1ccccc1CN1CCc2ccccc2C1.OC(=O)C(=O)O,-0.040093,diverse set
IMG19748,CC(=O)Nc1cccc(\N=C/c2cc(Br)ccc2O)c1,0.002676,diverse set
IMG19662,COc1ccc(OC)c(CN2CCN(CC2)c2ccccc2F)c1,0.016345,diverse set
IMG19749,COc1ccc(cc1)\N=C/c1ccc(OC)cc1OC,-0.30246,diverse set
IMG19665,Clc1cccc(c1)N1CCN(CC1)Cc1cccc2ccccc12,-0.169095,diverse set
IMG19752,Clc1ccccc1N1CCN(CC1)Cc1cccc2ccccc12,-0.23077,diverse set
IMG19656,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(F)cc1F,-0.981974,diverse set
IMG19657,COc1ccccc1N1CCN(CC1)C(=O)/C=C\c1ccccc1,1.785243,diverse set
IMG19744,C=CCc1cccc(/C=N\NC(=O)c2cc(Br)cc(Br)c2O)c1O,-0.325551,diverse set
IMG19658,COc1ccc(OC)cc1NC(=O)CC(=O)C,0.0907,diverse set
IMG19745,CC(C)c1ccc(cc1)NC(=O)C1CC1c1ccccc1,-1.073726,diverse set
IMG19659,CCOc1ccc(cc1)CN1CCSCC1,-0.152011,diverse set
IMG19746,Clc1ccc(cc1)NC(=O)C1CCCCC1C(=O)O,1.918764,diverse set
IMG19660,Brc1cc(ccc1F)CN1CCN(CC1)c1cccc(c1)C(F)(F)F,-1.342985,diverse set
IMG19747,Cc1c(NC(=O)\C=C\C(=O)O)cccc1Cl,-0.926608,diverse set
IMG20139,Br.Fc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N1CCCC1,0.022666,diverse set
IMG20138,O=C1CCCC/C/1=C\Nc1ccc(cc1C)[N+](=O)[O-],2.661892,diverse set
IMG20051,Fc1ccc(cc1)NC(=O)c1cccc2ccccc12,0.864977,diverse set
IMG20044,COc1ccccc1/C=C\C(=O)c1cc2CCCCc2nc1C,-1.259488,diverse set
IMG20131,COc1ccccc1C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O,-0.060275,diverse set
IMG20043,Br.CCN(CC)CCn1c(=N)n(CC(=O)C23CC4CC(CC(C4)C3)C2)c2ccccc12,-0.711665,diverse set
IMG20130,CC(=O)Nc1cc(/N=C\c2ccccc2)c(Cl)cc1Cl,0.729584,diverse set
IMG20042,CC1CCCC(C)N1C(=O)Cc1ccc(cc1)[N+](=O)[O-],0.912348,diverse set
IMG20129,Brc1ccc(cc1)C(=O)N/N=C/c1ccccc1C,-0.195701,diverse set
IMG20041,O=C(N/N=C/c1c(C)[nH]c2ccccc12)c1[nH]nc(c1)c1ccccc1,-1.609337,diverse set
IMG20183,COc1cc2c(COC(=O)/C\2=C\c2ccccc2)cc1OC,-0.866448,diverse set
IMG20045,COC(=O)c1sc2nc(C)ccc2c1N,0.285027,diverse set
IMG20132,COc1ccccc1NC(=O)c1cc2ccccc2oc1=O,0.066493,diverse set
IMG20180,OCP(=O)(c1ccc(C)cc1)c1ccc(C)cc1,-1.416243,diverse set
IMG20092,Brc1cccc(c1)C(=O)N\N=C(\C)/C1CC1,0.937086,diverse set
IMG20179,Clc1ccc(cc1)C(=O)NNC(=O)C1CCC(CC1)c1ccccc1,0.352356,diverse set
IMG20091,Fc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],-1.429114,diverse set
IMG20178,CCOC(=O)COc1ccccc1OCC,-0.016247,diverse set
IMG20090,COc1ccccc1/N=C1\SCC(=O)N\1c1ccccc1OC,-0.6431,diverse set
IMG20282,Cc1ccc(c(C)c1)\C(=C1\OC(=O)c2ccccc/12)/[N+](=O)[O-],0.848195,diverse set
IMG20194,COc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCOCC1,-0.774247,diverse set
IMG20281,COc1cccc(c1)C(=O)Oc1ccc2NC(C)(C)C=C(C)c2c1,-0.620501,diverse set
IMG20326,O=C(Nc1ccc(cc1)N1CCOCC1)c1ccccc1I,0.062515,diverse set
IMG20238,COc1ccc(N/C=C/C(=O)c2ccccc2)cc1,2.958787,diverse set
IMG20325,COc1ccccc1NC(=O)/C(=C/c1cccnc1)\NC(=O)c1ccccc1,-1.132319,diverse set
IMG20076,O=C(/C=C\c1ccccc1)Nc1cc(Cl)ccc1Cl,-0.113864,diverse set
IMG20163,Clc1ccc(cc1)\N=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.178852,diverse set
IMG20077,Clc1cccc(c1)NC(=O)C12CC3CC(CC(C3)C2)C1,0.022967,diverse set
IMG20164,COc1ccc(/C=N\NC(=O)CN2CCSCC2)c(OC)c1,-0.420988,diverse set
IMG20074,Nc1nnnn1\N=C\c1c2ccccc2cc2ccccc12,-0.326882,diverse set
IMG20075,O=C(\C=C/c1ccccc1)Nc1ccc(Cl)cc1,2.605595,diverse set
IMG20162,O=C1SC(=C/C\1=C\Nc1ccccc1)c1ccccc1,0.4021,diverse set
IMG20078,O=C(N/N=C/c1ccc(F)c(Br)c1)CN1CCCCCCC1,-0.623409,diverse set
IMG20165,Brc1ccc(NC(=O)c2cccc(I)c2)c(C)c1,8.058553,diverse set
IMG20353,Brc1ccc(cc1)C(=O)Nc1ccc(Br)cc1C,1.417714,diverse set
IMG20266,O=S(=O)(/C=C\c1ccccc1)Oc1ccccc1,0.149868,diverse set
IMG20354,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)Cc1ccccc1,-0.592586,diverse set
IMG20267,NC(=O)N/N=C/C(C)(C)C=C=C(C)CCC=C(C)C,-0.636146,diverse set
IMG20355,CCN(CC)C(=O)c1cc2cc(Br)ccc2oc1=O,3.473146,diverse set
IMG20268,COc1ccc(C)cc1NC(=O)C(c1ccccc1)c1ccccc1,-0.050045,diverse set
IMG20356,Oc1ccc(/C=C\c2ccc(cc2)[N+](=O)[O-])cc1,3.484646,diverse set
IMG20269,O/N=C/C(C)(C)C\C=C(\C)/CCC=C(C)C,-0.058069,diverse set
IMG20357,COc1cc(/C=N\NC(=O)c2ccco2)ccc1O,-0.025407,diverse set
IMG20270,Cc1c(cc(C)c(C)c1C)C1C(=O)c2ccccc2C1=O,0.403605,diverse set
IMG20313,Brc1ccc2oc(=O)c(cc2c1)C(=O)N,-0.359443,diverse set
IMG20226,O=C(NNC(=O)c1ccccc1C)C1CCC(CC1)c1ccccc1,-0.478154,diverse set
IMG20222,O=C(COc1ccccc1)N1c2ccccc2Sc2ccccc12,2.006724,diverse set
IMG20310,Ic1cccc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)c1,-0.51583,diverse set
IMG20223,C/C=C/C(=N/NC(=O)N)\C1C(=CCCC1(C)C)C,-0.011667,diverse set
IMG20311,CCCCOc1ccc(cc1)C(=O)NNC(=O)c1ccccc1Cl,1.632872,diverse set
IMG20224,CCC(C)(C#CCN1CCCCC1)OC(=O)C,-0.931804,diverse set
IMG20312,O=C(N/N=C/c1ccc2OCOc2c1)c1ccccc1O,0.685857,diverse set
IMG20182,Br.Ic1ccc(cc1)c1csc(Nc2ccc(C)c(C)c2)n1,-0.965836,diverse set
IMG20095,CC(C)CP(=O)(O)c1ccccc1,-1.941167,diverse set
IMG20127,C=CCc1cccc2cc(C(=O)Nc3ccccc3OC)c(=O)oc12,0.025173,diverse set
IMG20040,Brc1ccc(cc1)C(=O)/C=C\Nc1ccc(cc1)S(=O)(=O)N,0.008358,diverse set
IMG20128,COc1ccc(cc1)C1NC(=O)C(C)S1,0.261492,diverse set
IMG20050,Cc1ccc(c(C)c1)C(c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O,0.088958,diverse set
IMG20137,CC(=O)Nc1cccc(c1)C(=O)Nc1ccccc1Cl,-0.066192,diverse set
IMG20049,Brc1cccc(c1)C(=O)NN=C1CCCC1,-0.783507,diverse set
IMG20136,NC(=S)N/N=C/c1ccc(cc1)C12CC3CC(CC(C3)C2)C1,-0.66406,diverse set
IMG20048,O=C(N1CCCC1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,1.141546,diverse set
IMG20135,OCC/N=C/c1c2ccccc2cc2ccccc12,-0.949422,diverse set
IMG20047,OC(=O)C1CCCCC1C(=O)N1CCCCCC1,-0.950793,diverse set
IMG20134,O=C(N/N=C/c1ccc(o1)[N+](=O)[O-])c1ccccc1,1.831381,diverse set
IMG20046,O=C(Nc1cc(\N=C/c2c(O)ccc3ccccc23)c(Cl)cc1Cl)c1ccccc1,0.246014,diverse set
IMG20133,Cc1ccc(cc1)N(C(=O)C)C1SC(=O)N(c2ccc(C)cc2)C1=O,-0.540101,diverse set
IMG20093,COc1ccc(O)c(/C=N\NC(=O)c2ccc(F)cc2)c1,-0.577175,diverse set
IMG20206,NC(=O)c1cccc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])c1,-1.106545,diverse set
IMG20294,[Br-].O=C(C[n+]1ccc(NC(=O)c2ccccc2)c2ccccc12)c1ccccc1,-1.062216,diverse set
IMG20207,C=CCc1cccc2cc(c(=O)oc12)C(=O)N1CCCCC1,-0.912682,diverse set
IMG20295,O=C(N/N=C/c1ccc(cc1)C(C)(C)C)c1ccccc1O,0.684654,diverse set
IMG20208,C=CCc1cccc2cc(c(=O)oc12)C(=O)N(CC)CC,-0.756596,diverse set
IMG20296,Brc1ccc(/C=N\NC(=O)c2ccncc2)o1,0.305587,diverse set
IMG20209,Oc1ccccc1/C=N\c1cccc(c1)C(=O)O,0.064888,diverse set
IMG20297,Clc1ccc(nc1)N1C(=O)c2ccc(Br)cc2C1=O,-0.663091,diverse set
IMG20210,COc1ccccc1NC(=O)CC(=O)C,-1.12921,diverse set
IMG20094,CCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,2.349251,diverse set
IMG20181,CCOC(=O)c1[nH]c(C)c(c1C)C(=O)c1cc(F)ccc1F,-0.544514,diverse set
IMG20329,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1ccco1,-0.522817,diverse set
IMG20242,Brc1ccc(cc1)\C=N/c1cc(ccc1O)C(C)(C)C,-0.763516,diverse set
IMG20328,[O-][N+](=O)c1cn[nH]c1C(=O)OCCCCCC,-1.92385,diverse set
IMG20241,Cc1cc(C)c2oc(nc2c1)c1ccc(cc1)NC(=O)c1ccccc1I,-1.311138,diverse set
IMG20327,CCOc1ccccc1/C=N\NC(=O)c1ccc(OC)cc1,-0.247451,diverse set
IMG20240,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,3.051489,diverse set
IMG20239,CCOc1ccc(cc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0.940596,diverse set
IMG20330,COc1ccc(cc1)/C=C(\NC(=O)c1ccco1)/C(=O)Nc1ccc(Cl)cc1,-1.491495,diverse set
IMG20177,CCOC(=O)/C(=N\Nc1ccc(C)cc1)\C(=O)C,-0.60763,diverse set
IMG20034,COc1ccc(cc1)\C=N/c1cc(NC(=O)C)c(Cl)cc1Cl,-0.708523,diverse set
IMG20121,CCc1ccc(cc1)S(=O)(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O,0.305319,diverse set
IMG20032,CCN(C(=O)Nc1cccc(Cl)c1)c1ccccc1,-0.60977,diverse set
IMG20119,CCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O,-0.537827,diverse set
IMG20033,COc1cccc(OC)c1C(=O)N1CCCCC1,-1.568385,diverse set
IMG20120,Brc1cccc(c1)C(=O)N\N=C(\C)/c1ccco1,1.547859,diverse set
IMG20030,Clc1cccc(c1)C(=O)N/N=C(\C)/c1ccco1,2.463549,diverse set
IMG20031,Oc1ccccc1/C=N\c1ccc(cc1)C(=O)N,-0.765856,diverse set
IMG20118,COc1cccc(/C=N\c2ccc(Cl)c(Cl)c2)c1O,-0.778459,diverse set
IMG20302,Cc1ccc(cc1)C1OC2(C(=O)c3ccccc3C2=O)C(c2ccccc2)C21C(=O)c1ccccc1C2=O,0.162739,diverse set
IMG20215,Clc1ccc(cc1)c1oc2ccc(NC(=O)c3ccccc3I)cc2n1,0.044028,diverse set
IMG20299,Cc1ccc(cc1)C1SCC(=O)N1c1ccc(C)cc1,-0.541371,diverse set
IMG20212,CCOC(OCC)P(=O)(c1ccccc1)c1ccccc1,-1.269584,diverse set
IMG20298,O=C(N/N=C1/C(=O)Nc2ccccc\12)c1ccco1,1.60586,diverse set
IMG20211,Br.Fc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)c1ccccc1,-0.072778,diverse set
IMG20301,CCc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C)[N+](=O)[O-],-0.982852,diverse set
IMG20214,Cc1cc(C)cc(c1)C(c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O,0.951662,diverse set
IMG20300,Clc1ccc2oc(nc2c1)c1cccc(c1)NC(=O)c1ccccc1C,0.785747,diverse set
IMG20213,Brc1ccc(cc1)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1,-0.409622,diverse set
IMG20343,Brc1ccc(NC(=O)CCc2ccccc2)c(C)c1,0.034901,diverse set
IMG20256,COc1cc(cc(OC)c1OC)C1SC(C)C(=O)N1Cc1ccccc1,-0.830243,diverse set
IMG20342,COc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1cccc(Br)c1,-0.967274,diverse set
IMG20255,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1,1.46201,diverse set
IMG20345,CCN/C(=N\CC)/SC1CC(=O)N(c2ccc(F)cc2)C1=O,-2.186679,diverse set
IMG20258,Ic1cccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])c1,-1.073749,diverse set
IMG20344,CCCCCCc1ccc(cc1)CC(=O)O,-0.691941,diverse set
IMG20257,CCOC(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1,0.851304,diverse set
IMG20346,O=C(NN=C1c2ccccc2c2ccccc12)c1ccccc1,0.054358,diverse set
IMG20271,C=CCc1cccc2cc(C(=O)OCC)c(=O)oc12,0.905762,diverse set
IMG20358,OC(=O)C(=O)O.C1CCC(CC1)NCc1cccn1c1ccccc1,-0.44673,diverse set
IMG20359,O=C(N1CCOCC1)c1ccc(cc1)C(=O)N(C(C)C)C(C)C,-0.07348,diverse set
IMG20227,COc1ccc(O)c(\C=N/c2nc3ccc(Br)cc3n2C)c1,0.024003,diverse set
IMG20314,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\N=C/c1nc2ccccc2n1C,4.14874,diverse set
IMG20315,COc1ccccc1C(=O)Nc1ccc(Br)c(c1)C(F)(F)F,-0.133655,diverse set
IMG20064,Clc1cc(ccc1N)\N=C/c1cccc2ccccc12,-0.863606,diverse set
IMG20151,CCCCCCc1nnc(s1)NC(=O)Nc1ccccc1,-0.602348,diverse set
IMG20063,Clc1ccccc1\N=C/c1c[nH]c2ccccc12,-0.235885,diverse set
IMG20066,Brc1ccc(O)c(c1)C(=O)N/N=C/c1c(O)ccc2ccccc12,-0.022967,diverse set
IMG20153,O=C(N/N=C/c1ccccc1F)CN1CCCCCCC1,-0.877714,diverse set
IMG20065,CC(=O)N(CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1,-1.118312,diverse set
IMG20152,Oc1ccccc1/C=N\c1ccc(Cl)c(c1)[N+](=O)[O-],0.596799,diverse set
IMG20067,Clc1ccc(O)c(/C=N\c2ccc(cc2)S(=O)(=O)N)c1,1.521549,diverse set
IMG20154,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\N=C/c1ccc(C)cc1O,-0.750946,diverse set
IMG20287,O=C(N/N=C/c1ccccc1)c1ccccc1O,1.291548,diverse set
IMG20079,Clc1ccc(NCN2C(=O)c3ccccc3C2=O)c(Cl)c1,-0.799353,diverse set
IMG20166,CCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C,1.153147,diverse set
IMG20080,CC(=O)Nc1cccc(\N=C/c2cc(Cl)cc(Br)c2O)c1,1.290178,diverse set
IMG20167,[O-][N+](=O)c1ccccc1C1SCC(=O)N1Cc1ccccc1,0.512153,diverse set
IMG20081,CCN1CCN(CC1)CC(=O)N/N=C/c1ccc(F)cc1,1.602417,diverse set
IMG20168,Cc1ccc2[nH]c3C(CCCc3c2c1)NC1CCCCC1,-0.077759,diverse set
IMG20082,Clc1ccc(cc1/C=N\c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],-0.185706,diverse set
IMG20169,O=C(Nc1cc(Cl)c(cc1Cl)[N+](=O)[O-])c1cc2ccccc2cc1O,-0.20319,diverse set
IMG20083,Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2C(=CC1(C)C)C,-0.408686,diverse set
IMG20170,Brc1ccc2c(ccc(O)c2/C=N\c2n[nH]cn2)c1,-0.426906,diverse set
IMG20039,Clc1ccc(\N=C/c2cc(Br)ccc2O)nc1,-0.63073,diverse set
IMG20126,COc1cc(N)c(Cl)cc1NC(=O)c1ccccc1,0.172634,diverse set
IMG20035,Cc1ccc(/N=C\c2ccc(cc2)[N+](=O)[O-])c(C)c1,-1.021398,diverse set
IMG20122,O=C(\C=C/c1ccccc1)Nc1ccc(cc1)C(C)C,1.615756,diverse set
IMG20036,COc1ccc(cc1)CC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.711966,diverse set
IMG20123,COc1ccccc1N1C(=O)CC(N(C)Cc2ccccc2)C1=O,0.016247,diverse set
IMG20037,O=C1CCCN1c1ccc(cc1)C(=O)N/N=C/c1cccs1,0.695719,diverse set
IMG20124,COc1ccc(OC)c(c1)C(=O)c1ccc(cc1)C(=O)O,-0.847526,diverse set
IMG20038,O=C1CCCN1c1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)N(C)C,-0.818542,diverse set
IMG20125,CC(C)CCOC(=O)c1c[nH]nc1[N+](=O)[O-],0.122489,diverse set
IMG20059,CC1CCC/C(=N/NC(=O)c2cccc(c2)[N+](=O)[O-])/C1,-0.273093,diverse set
IMG20146,Cc1cccc(c1)c1nnc(o1)c1cccc(C)c1,3.52396,diverse set
IMG20060,CCc1ccc(/C=N\NC(=O)CN2CCCCCCC2)cc1,-0.418047,diverse set
IMG20147,COc1cc(ccc1OC)\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCOCC1,-0.024738,diverse set
IMG20161,O=C(NN=C1c2ccccc2c2ccccc12)c1cccnc1,0.437603,diverse set
IMG20160,COc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1cccc(C)c1,1.433661,diverse set
IMG20073,COC(=O)CCCC(=O)Nc1cccc(c1)C(F)(F)F,-1.4587,diverse set
IMG20144,Cc1cccc(\N=C/c2cc(Cl)ccc2O)c1,-2.228601,diverse set
IMG20286,CCCc1onc(n1)c1ccc(cc1)c1ccc(F)cc1,2.035073,diverse set
IMG20199,Oc1ccc(cc1/N=C\c1ccc(Cl)c(Cl)c1)C(C)(C)C,-1.03273,diverse set
IMG20285,Clc1ccc(/N=C\c2ccc(cc2)N(C)C)cc1,-1.378032,diverse set
IMG20198,Cc1ccc2oc(nc2c1)c1ccc(C)c(c1)NC(=O)c1ccccc1I,0.709091,diverse set
IMG20284,[O-][N+](=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1)[N+](=O)[O-],-1.272827,diverse set
IMG20197,COc1ccc(cc1)\C=N/c1cccc(c1)C(=O)O,-0.933977,diverse set
IMG20283,COc1cccc(/C=N\c2ccccc2C(=O)N)c1O,2.183671,diverse set
IMG20196,Fc1ccc(cc1)S(=O)(=O)Oc1ccc(Br)cc1Br,0.005382,diverse set
IMG20195,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(cc1)c1ccccc1,-1.146995,diverse set
IMG20304,[O-][N+](=O)c1cc(\C=C2\SC(=N)NC/2=O)c(Cl)cc1,-0.706918,diverse set
IMG20216,CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)\C(=O)C,1.5047,diverse set
IMG20303,Brc1ccc(O)c(c1)C(=O)N/N=C/c1ccco1,-0.121653,diverse set
IMG20348,COc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1O,-0.267577,diverse set
IMG20260,CCCCOc1ccc(cc1)CC(=O)O,-0.794573,diverse set
IMG20347,CCOC(=O)/C(=N\Nc1ccc(O)cc1)\C(=O)C,-1.188549,diverse set
IMG20117,O=C1CSC(c2ccc(cc2)[N+](=O)[O-])N1Cc1ccccc1,0.179588,diverse set
IMG20116,O=C(/C=C\C(=O)O)Nc1ccc(C)cc1Br,-0.056731,diverse set
IMG20029,COc1ccccc1NC(=O)/C(=C\c1ccc(Br)cc1)\NC(=O)c1ccccc1Cl,-0.62127,diverse set
IMG20319,Fc1ccc(cc1)C(=O)Nc1cccc(c1)NC(=O)c1cccc2ccccc12,-0.30445,diverse set
IMG20232,Clc1ccc(cc1)C(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O,-1.318292,diverse set
IMG20317,COc1ccccc1C(=O)Nc1ccc(cc1)c1oc2ccc(Cl)cc2n1,0.495572,diverse set
IMG20230,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])c(C)c1,5.490066,diverse set
IMG20318,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\N=C/c1sc2ccccc2c1O,0.664228,diverse set
IMG20231,CCCN(CCC)c1ccc(/C=N\NC(=O)c2ccccc2O)cc1,1.108183,diverse set
IMG20228,Clc1cccc(c1)NC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O,-0.200181,diverse set
IMG20316,OC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N1CCOCC1,-3.44219,diverse set
IMG20229,COc1ccc(cc1)OS(=O)(=O)c1ccc(Br)cc1C,-2.060279,diverse set
IMG20335,S=C1NC(=O)C(C2CCCCC2)C(=O)N1,0.429781,diverse set
IMG20248,Clc1ccc(NC(=O)c2cc3ccccc3cc2O)c(c1)[N+](=O)[O-],6.19909,diverse set
IMG20333,CCN(CC)CC#CC(O)c1ccccc1,-1.275034,diverse set
IMG20246,O=C(Nc1cccc(c1)c1oc2cccc(C)c2n1)c1ccccc1I,-0.827234,diverse set
IMG20334,COc1cc2c(cc1OC)sc1ccccc1c2=O,-0.168088,diverse set
IMG20247,OCCN1C(=O)c2cc(F)ccc2C1=O,0.670981,diverse set
IMG20331,Clc1ccc(cc1)c1csc(n1)c1cc2ccccc2oc1=O,-1.276505,diverse set
IMG20244,O=C(/C=C\Nc1ccc(cc1)S(=O)(=O)N)c1ccccc1,2.932878,diverse set
IMG20332,Br.Fc1ccc(cc1)c1csc(n1)N1N=C(CC1c1ccccc1)c1ccccc1,0.684186,diverse set
IMG20245,COc1ccccc1C(=O)Nc1ccc2oc(nc2c1)c1ccccc1C,1.736072,diverse set
IMG20309,COc1ccc(OC)c(c1)NC(=O)C(c1ccccc1)c1ccccc1,-0.011767,diverse set
IMG20349,NC(=O)c1ccccc1/N=C\c1ccc2ccccc2c1,5.596174,diverse set
IMG20262,Cc1nc(N/N=C(\C)/c2cccnc2)nc(C)c1,-0.005382,diverse set
IMG20261,Clc1ccc(cc1/C=N\c1ccc(Cl)c(Cl)c1)[N+](=O)[O-],-1.568552,diverse set
IMG20351,COc1ccc(cc1)NC(=O)c1cc2ccccc2oc1=O,1.623679,diverse set
IMG20264,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\N=C/c1cc(Br)c2ccccc2c1O,0.150604,diverse set
IMG20350,OCCN1CCN(CC1)C1CC(=O)N(c2ccc(OCC)cc2)C1=O,-0.188146,diverse set
IMG20263,Clc1cc2OCOc2cc1\C=N/c1cc(ccc1O)C(C)(C)C,-0.397019,diverse set
IMG20171,Br.COc1ccccc1Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N1CCCC1,-0.163575,diverse set
IMG20352,Brc1ccc2[nH]c3C(CCCc3c2c1)NCc1ccccc1,-0.440445,diverse set
IMG20265,OC(C#CCN1CCCCC1)c1ccccc1,-1.043495,diverse set
IMG20084,Cc1cccc(c1)c1nc2cc(ccc2o1)NC(=O)c1ccccc1I,1.188917,diverse set
IMG20172,Cc1ccn(n1)c1ccc2cc(c3ccccc3)c(=O)oc2c1,2.674428,diverse set
IMG20225,Cc1ccc(c(C)c1)C(c1ccccc1)C1C(=O)c2ccccc2C1=O,0.155618,diverse set
IMG20069,O=C(c1ccccc1)c1sc2nc(ccc2c1N)c1ccccc1,0.285729,diverse set
IMG20156,O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)O,0.055428,diverse set
IMG20068,CC(=O)Nc1cccc(\N=C/c2cc(Cl)ccc2O)c1,-0.023702,diverse set
IMG20155,Clc1ccc(Oc2ccccc2)cc1O,0.011767,diverse set
IMG20071,CC(=O)Nc1cccc(\N=C/c2ccc(Cl)cc2Cl)c1,0.863807,diverse set
IMG20158,[Na+].Cc1ccc(cc1)C(=O)CS(=O)(=O)[O-],0.024738,diverse set
IMG20288,Br.Clc1ccc(cc1)Nc1scc(n1)c1ccc(I)cc1,-0.581822,diverse set
IMG20157,Clc1ccc(O)c(/C=N\c2cc(ccc2O)C(C)(C)C)c1,0.013238,diverse set
IMG20149,Cc1cc(C)c(c(C)c1)C(=O)c1ccc(cc1)C(=O)N1CCOCC1,0.151807,diverse set
IMG20062,OCCN1C(=O)c2cc(Br)ccc2C1=O,-0.412731,diverse set
IMG20072,O=c1oc2ccc(cc2cc1c1ccccc1)[N+](=O)[O-],-0.317689,diverse set
IMG20291,Clc1cccc(c1)N1C(=O)CC(N2CCN(CC2)Cc2ccc3OCOc3c2)C1=O,-0.562365,diverse set
IMG20204,Clc1ccc(C)c(/N=C\C=C/c2ccc(cc2)[N+](=O)[O-])c1,-0.954938,diverse set
IMG20023,O=C(N/N=C/c1ccc2ccccc2c1)Nc1ccccc1,0.57888,diverse set
IMG20110,Clc1ccc(/C=N\NC(=O)c2nn(C)c(c2)c2ccccc2)cc1,0.223415,diverse set
IMG20020,Cc1ccc(\N=C/c2cc(Cl)ccc2O)c(C)c1,-1.806275,diverse set
IMG20107,Brc1ccc(cc1)\C=N/c1cc(ccc1C)[N+](=O)[O-],-1.408086,diverse set
IMG20019,COc1ccc2ccccc2c1/C=N\NC(=O)c1cccc(C)c1,0.190754,diverse set
IMG20022,COc1ccc(cc1)\C=N/S(=O)(=O)c1ccc(C)cc1,-1.650289,diverse set
IMG20109,Brc1cccc(c1)C(=O)N/N=C/c1ccc(O)c(Br)c1,1.465954,diverse set
IMG20021,Brc1cc(/C=N\NC(=O)c2cccc3ccccc23)c(O)c(Br)c1,3.142386,diverse set
IMG20108,COc1cc(Br)cc(/C=N\NC(=O)c2cccc(Br)c2)c1O,-1.167455,diverse set
IMG20105,COc1ccccc1C(=O)Nc1ccc(C)c(Cl)c1,1.407184,diverse set
IMG20018,OC(=O)C1CCC(CC1)c1ccccc1,-0.937454,diverse set
IMG20106,C=CCc1cccc2cc(C(=O)N)c(=O)oc12,-0.82125,diverse set
IMG20028,Clc1cccc(c1Cl)S(=O)(=O)N1CCCCC1,-0.712635,diverse set
IMG20115,OCP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,-0.730854,diverse set
IMG20025,Brc1ccc(cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1,0.027714,diverse set
IMG20112,O=C(Nc1cccc(c1)c1nc2ccccc2o1)c1ccc([N+](=O)[O-])c(C)c1,-1.024172,diverse set
IMG20024,Cc1ccc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])c(C)c1,-1.240233,diverse set
IMG20111,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1,-0.793971,diverse set
IMG20027,Clc1ccc(Cl)c(c1)NC(=O)c1ccc(cc1)c1ccccc1,0.058069,diverse set
IMG20114,Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1,4.285437,diverse set
IMG20026,COc1cccc(/C=N\NC(=O)c2ccc(F)cc2)c1O,-0.892423,diverse set
IMG20113,COc1cc(OC)c(Cl)cc1NC(=O)C,-0.381708,diverse set
IMG20056,O=C(N/N=C/c1sccc1C)CN1CCSCC1,-0.718819,diverse set
IMG20143,Cc1cc(C)c(c(C)c1)C(=O)c1ccc(cc1)C(=O)NC(C)(C)C,-0.389631,diverse set
IMG20052,Cc1cc(C)cc(\N=C/c2cc(Br)ccc2O)c1,-0.148431,diverse set
IMG20053,Brc1ccc(cc1)\N=C/c1cccc(O)c1O,0.045432,diverse set
IMG20140,COc1cc(\C=N/c2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC,-0.514894,diverse set
IMG20054,Brc1ccc(cc1)C1=N\C(=C\c2ccccc2)/C(=O)O1,1.433895,diverse set
IMG20141,O=C(N1CCCCCC1)c1ccccc1[N+](=O)[O-],0.13653,diverse set
IMG20055,Clc1cc(/C=N\c2ccccc2Br)c(O)c(Br)c1,0.886071,diverse set
IMG20142,Oc1ccc(cc1/C=N\c1ccc(C)c(I)c1)[N+](=O)[O-],-0.105606,diverse set
IMG20289,Brc1ccc2oc(=O)c(cc2c1)C(=O)O,-0.213219,diverse set
IMG20202,Cc1cccc(c1)c1n[nH]c(=S)[nH]1,-0.860865,diverse set
IMG20290,O=C(Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-])c1ccco1,0.893727,diverse set
IMG20203,CCCCC1CCC(CC1)C(=O)NN,1.458934,diverse set
IMG20089,[O-][N+](=O)c1cc(ccc1NNC(=O)c1ccccc1)C(F)(F)F,0.354429,diverse set
IMG20176,Cc1ccc(NC(=O)c2cc3ccccc3cc2O)c(c1)[N+](=O)[O-],1.23134,diverse set
IMG20088,COc1ccc2oc(C)c(C(=O)c3ccc(Br)cc3)c2c1,-2.011671,diverse set
IMG20175,Brc1cc(Br)c(O)c(c1)C(=O)N/N=C/c1cccnc1,-1.634042,diverse set
IMG20087,O=C(N/N=C/c1cccs1)CN1CCCCCCC1,0.316251,diverse set
IMG20174,COc1ccc(cc1)\N=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.022599,diverse set
IMG20086,O=C(N/N=C/c1ccccc1O)C1C2CCCCC12,0.570957,diverse set
IMG20173,COc1ccc(cc1)C(=O)N/N=C/c1ccc(Cl)cc1Cl,0.558354,diverse set
IMG20085,Clc1cc(\N=C/c2cccc(c2)[N+](=O)[O-])cc(Cl)c1,0.240164,diverse set
IMG20200,Brc1ccc(NC(=O)c2cccc3ccccc23)c(C)c1,0.023702,diverse set
IMG20070,COc1cc(Br)cc(/C=N\c2cccc(Br)c2)c1O,-0.771338,diverse set
IMG20201,c1ccc(cc1)Cn1c2ccccc2c2nc3ccccc3nc12,0.606995,diverse set
IMG20150,Cc1ccc(c2csc(n2)c2cc3ccccc3oc2=O)c(C)c1,-0.022666,diverse set
IMG20159,Clc1c(cccc1Cl)NC(=O)c1cccc2ccccc12,-0.7467,diverse set
IMG20273,Brc1ccc2nc(/N=C\c3cc(C)ccc3O)n(C)c2c1,-1.320432,diverse set
IMG20186,CC1=CC(C)(C)N(C(=O)Cc2ccccc2)c2ccccc12,0.113864,diverse set
IMG20274,C=CCc1cccc2cc(C(=O)O)c(=O)oc12,-0.467122,diverse set
IMG20187,COC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,0.935348,diverse set
IMG20184,Cc1cc(C)c(/C=N\c2cccc(c2)C(=O)N)c(C)c1,0.311638,diverse set
IMG20272,COc1ccc(cc1)C1CNC(=O)C1C(=O)OC,-0.739479,diverse set
IMG20185,CCCCOc1ccc(cc1)C(=O)NNC(=S)N,-1.274599,diverse set
IMG20275,OCC/N=C/c1ccc(cc1)C(C)C,-0.066493,diverse set
IMG20188,O=C(N/N=C/c1ccccc1)c1ccccn1,1.521348,diverse set
IMG20308,Clc1ccc2oc(nc2c1)c1ccc(cc1)NC(=O)c1ccccc1C,-0.226758,diverse set
IMG20221,C/C(=N\Nc1nnc2c(n1)[nH]c1ccccc21)/c1ccccc1,1.498014,diverse set
IMG20305,CCOc1ccc(/C=N\NC(=O)c2ccccc2C)cc1,0.195701,diverse set
IMG20218,CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1cccs1,-1.434864,diverse set
IMG20217,O=C(N/N=C/c1ccccc1)c1[nH]nc(c1)C(C)(C)C,1.931472,diverse set
IMG20307,O=Cc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1,-0.490457,diverse set
IMG20220,CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)c(Cl)c1,-1.141947,diverse set
IMG20306,CCCC(=O)Nc1ccc(cc1)C=C(C(=O)C)C(=O)C,-1.069905,diverse set
IMG20219,COc1cc(cc(OC)c1OC)C1SC(C)C(=O)N1CCc1ccccc1,-0.457193,diverse set
IMG20279,NC(=O)N/N=C(\C)/CC(C)(C)c1ccccc1,-0.112393,diverse set
IMG20192,CCCCP(=O)(O)c1ccccc1,-0.36877,diverse set
IMG20278,O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccccc1,0.149969,diverse set
IMG20191,C=CCc1cccc2cc(c(=O)oc12)C(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O,0.050045,diverse set
IMG20277,Clc1ccc(c(Cl)c1)C(=O)Cn1cncc1,-0.081704,diverse set
IMG20190,CC1=NN(c2ccccc2)C(=S)/C\1=C\Nc1ccc(cc1)[N+](=O)[O-],0.011667,diverse set
IMG20276,COc1ccc(NC(=O)c2cccc3ccccc23)cc1Cl,1.928597,diverse set
IMG20189,CCCCCCP(=O)(O)c1ccccc1,-0.708556,diverse set
IMG20280,Cc1ccc2c(c1)c1CCCC3N(CCn2c13)C(=O)c1ccccc1,2.950228,diverse set
IMG20193,O=C1CSC(c2cccc(c2)[N+](=O)[O-])N1Cc1ccccc1,-0.044028,diverse set
IMG20249,CCOc1ccc(cc1)N1C(=O)CC(SCC(=O)Nc2ccc(F)cc2)C1=O,-0.008358,diverse set
IMG20336,Br.COc1cccc(c1)Nc1scc(n1)c1ccc(F)cc1,0.145389,diverse set
IMG20337,O=C1O/C(=C\c2cccc3ccccc23)/c2ccccc12,-0.029084,diverse set
IMG20324,C=CCc1cccc2cc(C(=O)C)c(=O)oc12,-0.710997,diverse set
IMG20237,CCCCC(=O)Nc1sc2/C(=N\O)\CCCc2c1C(=O)OCC,0.539599,diverse set
IMG20323,CCCCOc1ccc(cc1)NC(=O)c1ccc(F)cc1,-0.076489,diverse set
IMG20236,O=C(NN=C1c2ccccc2c2ccccc12)c1ccncc1,-0.880589,diverse set
IMG20322,CC(=O)C1CCC(CC1)c1ccc(cc1)C(=O)C,-0.772642,diverse set
IMG20235,Nc1cccc(c1)C(=O)Nc1ccccc1Cl,2.550702,diverse set
IMG20321,O/N=C1\CCCc2c/1[nH]c1ccc(Cl)cc21,-0.18273,diverse set
IMG20234,Clc1ccc(C)c(c1)NC(=O)c1cccc2ccccc12,0.321433,diverse set
IMG20320,O=C(N/N=C/c1cc(Br)cc(Br)c1O)CSc1nc2ccccc2[nH]1,-0.363321,diverse set
IMG20233,COc1ccc(cc1)OC(=O)c1ccc(Cl)cc1,0.559724,diverse set
IMG20061,CCOc1ccc(cc1)OC(=O)c1cccc(C)c1,0.591349,diverse set
IMG20148,COc1cc(O)c(cc1[N+](=O)[O-])C(=O)c1ccccc1,0.025407,diverse set
IMG20205,O=C(Nc1cccc(C)c1C)c1cc2ccccc2cc1O,-0.726642,diverse set
IMG20292,CCCCCCC1C(=O)NC(=S)NC1=O,-0.025173,diverse set
IMG20293,Oc1ccc(cc1\N=C/c1ccccc1O)C(C)(C)C,-1.432023,diverse set
IMG20057,COc1ccc(/C=N\c2ccc(Cl)c(c2)[N+](=O)[O-])c2ccccc12,-2.674863,diverse set
IMG20058,Brc1ccc(O)c(/C=N\NC(=O)c2cccc3ccccc23)c1,-0.585332,diverse set
IMG20145,Cc1nc(N/N=C/c2cc(ccc2Cl)[N+](=O)[O-])nc(C)c1,0.553673,diverse set
IMG20341,O=C(/C=C\Nc1ccc(cc1)[N+](=O)[O-])c1ccccc1,5.39041,diverse set
IMG20254,Cn1c(\C=N/c2c(C)n(C)n(c3ccccc3)c2=O)nc2ccccc12,0.542508,diverse set
IMG20250,CC(=O)Nc1ccc(cc1)\N=C/c1cccc(C)c1,-1.077995,diverse set
IMG20338,COc1ccc(cc1)\C=N/c1ccccc1C(=O)N,0.609502,diverse set
IMG20251,Cc1nc(N/N=C(\C)/c2cccc(c2)[N+](=O)[O-])nc(C)c1,-1.294925,diverse set
IMG20339,COc1cc(/C=N\N=C2/CC(C)(C)Cc3n[nH]c(=O)cc\23)ccc1OC,0.713203,diverse set
IMG20252,CCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)sc2c1,4.612252,diverse set
IMG20340,Clc1ccc(C)c(/N=C\c2cc(Br)ccc2O)c1,0.060275,diverse set
IMG20253,[O-][N+](=O)c1ccc(\N=C/c2cccs2)cc1,-1.960523,diverse set
IMG20015,O=C(Oc1ccccc1)c1ccc2C(=O)N(c3ccccc3C)C(=O)c2c1,-0.797815,diverse set
IMG20102,NC(=S)N/N=C1\CC2CC\1C(C)C2(C)C,-0.013238,diverse set
IMG20016,Brc1c(C)nc2sc(nn2c1=O)c1ccccc1,2.069706,diverse set
IMG20103,O/N=C/c1ccc(Oc2ccc(cc2)[N+](=O)[O-])c(OC)c1,2.326084,diverse set
IMG20013,COc1cc(Br)cc(/C=N\c2cccc(c2)C(F)(F)F)c1O,-0.597902,diverse set
IMG20100,O=C(N/N=C/c1ccccc1C(F)(F)F)CN1CCCCCCC1,-1.110155,diverse set
IMG20014,CCN1CCN(CC1)CC(=O)N/N=C/c1cccc(Cl)c1,-0.699263,diverse set
IMG20101,CC(NC(=O)c1cccc2ccccc12)c1ccccc1,-0.381841,diverse set
IMG20017,Clc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C)C1=O,-0.344165,diverse set
IMG20104,O=C(Nc1ccc(cc1)c1ccccc1)c1ccccc1Br,1.828506,diverse set
IMG20008,Clc1ccc(cc1)Sc1c(C)n[nH]c1C,0.148431,diverse set
IMG20009,COc1cccc(/C=N\NC(=O)c2cccc3ccccc23)c1,0.068432,diverse set
IMG20096,Cc1cccc(/C=N\NC(=O)c2ccccc2I)c1,0.466621,diverse set
IMG20010,Fc1ccc(cc1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O,1.593825,diverse set
IMG20097,O=C(COC(=O)c1ccccc1I)c1ccc(cc1)[N+](=O)[O-],0.022599,diverse set
IMG20011,Cc1ccc2c(c1)oc(=O)c1=C(C(=O)c3ccccc3)C(=O)C(=O)n21,-1.418751,diverse set
IMG20098,COc1ccc(O)c(/C=N\c2cc(NC(=O)C)c(Cl)cc2Cl)c1,1.14977,diverse set
IMG20012,O=C(/C=C\c1ccc(cc1)C(C)C)Nc1ccc(F)cc1,-0.285027,diverse set
IMG20099,O=C1CCCC\C\1=C\Nc1ccc(cc1)S(=O)(=O)N,-0.777423,diverse set
IMG20491,Clc1cccc(c1)C(=O)N/N=C/c1c(O)ccc2ccccc12,-0.600541,diverse set
IMG20490,O/N=C1/CCN(Cc2ccccc2)C/1,-0.428191,diverse set
IMG20403,Oc1ccc(cc1)\C=N/c1ccc(Cl)c(Cl)c1,-0.602927,diverse set
IMG20396,Clc1cccc(c1)C(=O)NCc1ccco1,-0.0328,diverse set
IMG20483,Br.Cc1ccc(cc1)Nc1scc(n1)c1ccc(cc1)S(=O)(=O)N1CCOCC1,-1.625696,diverse set
IMG20395,Brc1ccc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1,-0.616047,diverse set
IMG20482,S=C(N/N=C/c1ccccc1C)Nc1cccc(C)c1,0.329194,diverse set
IMG20394,Clc1cccc(c1)C(=O)NCC(O)c1ccccc1,5.735259,diverse set
IMG20481,COc1ccc2ccccc2c1/C=N\NC(=O)c1cccc(I)c1,-0.104961,diverse set
IMG20393,Cc1cccc(OCCCN2CCOCC2)c1,1.813551,diverse set
IMG20535,Nc1nnc(Cc2ccccc2)s1,-1.419949,diverse set
IMG20397,O=C(Nc1ccc2CCc3cccc1c23)c1ccc([N+](=O)[O-])c(C)c1,-0.019084,diverse set
IMG20484,Oc1ccc(cc1)\C=N/c1cc(C)cc(C)c1,-0.497966,diverse set
IMG20532,Cc1ccc(cc1/N=C\c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-],0.541501,diverse set
IMG20444,Oc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c(O)c1,0.015506,diverse set
IMG20531,[Br-].Brc1ccc(cc1)C(=O)C[n+]1cccc(C)c1,1.233286,diverse set
IMG20443,COc1ccccc1C(=O)Nc1ccc(cc1)c1oc2ccc(C)cc2n1,-1.233883,diverse set
IMG20530,COc1ccc2ccccc2c1/C=N\c1ccc(F)cc1,-0.061426,diverse set
IMG20442,Br.COc1ccccc1Nc1scc(n1)c1ccc(F)cc1,-0.688207,diverse set
IMG20634,S=C(N/N=C/c1ccccc1C)Nc1ccc(C)cc1,-0.353645,diverse set
IMG20546,Clc1cccc(c1)C(=O)N/N=C/c1ccc(C)o1,-0.050691,diverse set
IMG20633,CCOc1ccc(cc1)\C=N/c1cc(C)cc(C)c1,-0.028626,diverse set
IMG20678,[O-][N+](=O)c1ccccc1/C=N\c1ccc(C)c(C)c1,-0.115099,diverse set
IMG20590,Cc1ccc2sc(nc2c1)c1ccc(cc1)NC(=O)c1ccccc1,5.225962,diverse set
IMG20677,Cc1cccc(/C=N\c2ccc(Cl)c(c2)[N+](=O)[O-])c1,0.057251,diverse set
IMG20428,COc1ccc2c(c1)C(=CC(C)(C)N2S(=O)(=O)c1ccc(C)cc1)C,-0.13299,diverse set
IMG20515,Oc1ccc(cc1)\C=N/c1cc(Cl)c(N)c(Cl)c1,0.659582,diverse set
IMG20429,COc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1cccc(O)c1,1.366276,diverse set
IMG20516,Clc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccccn2)C1=O,-2.211328,diverse set
IMG20426,CC(=O)c1cccc(c1)NC(=O)C(C)N1C(=O)c2ccccc2C1=O,-1.520139,diverse set
IMG20427,CCOC(=O)NN=C1c2ccccc2c2ccccc12,-1.262508,diverse set
IMG20514,Brc1ccc(cc1)N1C(=O)CC(Nc2cccc(C)c2)C1=O,-0.843263,diverse set
IMG20430,Oc1ccc(cc1/N=C\c1cccc(c1)[N+](=O)[O-])C(C)(C)C,-0.299376,diverse set
IMG20517,OC(=O)\C=C/C(=O)Nc1cc(Cl)cc(Cl)c1,2.122469,diverse set
IMG20705,COc1ccc(cc1)C(=O)N/N=C/c1cccc(c1)c1ccccc1,0.025047,diverse set
IMG20618,Cc1ccccc1/C=N\NC(=O)c1ccccc1I,0.783626,diverse set
IMG20706,O=C(Nc1ccccc1C(=O)N)c1ccc(cc1)c1ccccc1,8.891231,diverse set
IMG20619,Brc1ccc(cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,2.069989,diverse set
IMG20707,Oc1ccc(cc1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,-1.416967,diverse set
IMG20620,Oc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)c1,-0.65004,diverse set
IMG20708,Cc1ccc(/C=N\NC(=O)c2ccc(O)c(O)c2)o1,-0.734724,diverse set
IMG20621,Cc1cccc(c1)NC1=C(CS(=O)(=O)C1)[N+](=O)[O-],-0.067986,diverse set
IMG20709,CC\C(=N\NC(=S)N)\c1ccc(O)cc1,-0.71564,diverse set
IMG20622,CN(C)c1ccc(\C=N/c2ccc(Cl)c(Cl)c2)cc1,1.931035,diverse set
IMG20665,CCCCCCCCc1nnc(NC(=O)CCC)s1,0.654811,diverse set
IMG20578,COc1cc(\C=N/c2ccc(Cl)c(Cl)c2)ccc1OC,-0.057251,diverse set
IMG20574,[O-][N+](=O)c1ccc(\C=N/c2ccc(Cl)c(Cl)c2)cc1,-1.81534,diverse set
IMG20662,O=C(N/N=C/c1ccccc1C)c1ccc(O)c(O)c1,2.322848,diverse set
IMG20575,COc1ccc2ccccc2c1/C=N\c1ccc(Cl)cc1,-0.070968,diverse set
IMG20663,O/N=C(/C)\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-0.809866,diverse set
IMG20576,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1C,0.262401,diverse set
IMG20664,NC(=O)c1cccc(\N=C/c2cccc(Cl)c2Cl)c1,-1.196312,diverse set
IMG20534,[O-][N+](=O)c1ccc(cc1OCCOc1ccccc1)N1CCOCC1,-1.247599,diverse set
IMG20447,COc1cc(OC)ccc1C(=O)\C=C/c1ccccc1C,-0.200976,diverse set
IMG20479,[O-][N+](=O)c1ccccc1/C=N\c1ccc(Cl)c(Cl)c1,-0.819408,diverse set
IMG20392,Clc1ccc(cc1)S(=O)(=O)Nc1cccc(O)c1,0.837895,diverse set
IMG20480,COc1cc(OC)c(Br)cc1/C=N\c1ccc(Cl)c(Cl)c1,-0.075739,diverse set
IMG20402,CCN(CC)c1ccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])c(O)c1,0.362591,diverse set
IMG20489,COc1cc(OC)c(Br)cc1/C=N\c1ccc(C)c(F)c1,-0.146706,diverse set
IMG20401,Clc1ccc(cc1)c1n[nH]c(=O)c2ccccc12,-0.873081,diverse set
IMG20488,Clc1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],-0.929139,diverse set
IMG20400,Oc1ccccc1\C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C,-0.386446,diverse set
IMG20487,CCN(CC)S(=O)(=O)c1cc(ccc1Br)C(=O)O,0.220656,diverse set
IMG20399,CCOc1ccc(cc1)\N=C(/N1CCOCC1)\c1cccc(c1)[N+](=O)[O-],0.043535,diverse set
IMG20486,CCCCOC(=O)c1ccc(/N=C\c2ccc(cc2)N2CCOCC2)cc1,0.147303,diverse set
IMG20398,O=C(/C=C\Nc1c(C)n(C)n(c2ccccc2)c1=O)c1ccc(Cl)c(Cl)c1,2.115909,diverse set
IMG20485,CCOc1ccccc1/C=N\c1ccc(Cl)c(Cl)c1,-0.322038,diverse set
IMG20445,Brc1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],-2.303168,diverse set
IMG20558,CC(=O)Nc1ccc(cc1)\N=C/c1c[nH]c2ccccc12,-1.632256,diverse set
IMG20646,O=C(NC1CCCCC1)Nc1c(C)cccc1C,-0.03936,diverse set
IMG20559,COc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1O,-0.153266,diverse set
IMG20647,Clc1cccc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,2.226833,diverse set
IMG20560,CC(C)Oc1ccccc1\C=N/n1nnnc1N,0.365573,diverse set
IMG20648,CCCCCOC(=O)Nc1nnc(C)s1,-0.186066,diverse set
IMG20561,Clc1cccc(c1)C(=O)NNC(=O)c1ccccc1C(=O)O,0.0328,diverse set
IMG20649,O=C(NCC(F)(F)C(F)F)c1ccncc1,-1.653725,diverse set
IMG20562,CC(C)CCOCC(O)Cn1c2ccccc2c2ccccc12,2.183895,diverse set
IMG20446,COc1cc([N+](=O)[O-])c(/C=N\c2cc(Cl)cc(Cl)c2)cc1OC,0.001193,diverse set
IMG20533,Clc1cccc(c1)N1C(=O)CC(NCc2ccccc2)C1=O,-0.813444,diverse set
IMG20681,Cc1ccc(/C=N\NC(=O)c2ccc(cc2)c2ccccc2)o1,-1.198697,diverse set
IMG20594,CSc1ccc(cc1)\C=N/c1cccc(c1)C(=O)N,-0.521821,diverse set
IMG20680,Cl.NCC(CC(=O)O)c1ccc(C)cc1,0.756193,diverse set
IMG20593,CCOc1cc(ccc1[N+](=O)[O-])N1CCOCC1,-0.952398,diverse set
IMG20679,Ic1cccc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,-0.746651,diverse set
IMG20592,Cc1ccc(/C=N\NC(=O)c2cc(O)cc(O)c2)o1,-0.860557,diverse set
IMG20591,Cc1cc(C)cc(\N=C/c2ccc(O)cc2O)c1,-0.049498,diverse set
IMG20682,CCOc1ccc(cc1)\N=C/c1cccc(Cl)c1Cl,-1.292327,diverse set
IMG20529,Cc1cc(\N=C/c2cccc(c2)[N+](=O)[O-])cc(C)c1,1.606612,diverse set
IMG20386,COc1cc(N)c(C)cc1NC(=O)C,-0.25763,diverse set
IMG20473,Clc1cccc(c1)C(=O)N/N=C(\C)/C1C(=O)c2ccccc2C1=O,0.790186,diverse set
IMG20384,Oc1ccc(/C=N\c2cccc(c2)C(=O)O)c(O)c1,-0.091244,diverse set
IMG20471,COc1cc(\C=N/c2cc(ccc2C)[N+](=O)[O-])ccc1O,-0.978041,diverse set
IMG20385,CCN(CC)CC#CCC(C)OC(=O)C,-1.950716,diverse set
IMG20472,O=C1CC(N2CCN(CC2)c2ccccn2)C(=O)N1c1ccccc1,-0.032204,diverse set
IMG20382,O=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1,2.491024,diverse set
IMG20383,CCCCc1ccc(cc1)NC(=O)CC(=O)C,0.153266,diverse set
IMG20470,Cc1ccc(cc1\N=C/c1c(C)[nH]c2ccccc12)[N+](=O)[O-],0.419842,diverse set
IMG20654,CCOc1ccccc1/C=N\c1ccc(OC)cc1,0.224234,diverse set
IMG20567,Oc1ccc(cc1)C(=O)N/N=C/c1cccc(Br)c1,-0.335158,diverse set
IMG20651,O/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C,-0.703116,diverse set
IMG20564,Cc1c(OCCCCCN2CCCCC2)cccc1C,-0.043535,diverse set
IMG20650,CCOc1ccc(cc1)\C=N/c1ccccc1,-0.561777,diverse set
IMG20563,O=C(/C=C\C(=O)O)Nc1ccc(C)c(F)c1,-1.787907,diverse set
IMG20653,CCOc1ccc(cc1)\N=C/c1ccc(Cl)cc1Cl,-0.252859,diverse set
IMG20566,CC/C(=N\NC(=O)C1C2CCCCC12)/c1ccc(O)cc1,0.566548,diverse set
IMG20652,Brc1cccc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,0.133586,diverse set
IMG20565,Cl.CCOc1ccc(cc1)C(=O)CCN(C)C,-0.015506,diverse set
IMG20695,COc1ccc2ccccc2c1/C=N\c1ccc(Br)cc1,0.215288,diverse set
IMG20608,COc1cccc2C=CC3(Oc12)N(C)c1ccccc1C3(C)C,-0.957169,diverse set
IMG20694,Oc1ncc(/N=C\c2ccc3OCOc3c2)c(O)n1,-1.170072,diverse set
IMG20607,NC(=O)c1cccc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])c1,2.183895,diverse set
IMG20697,NC(=O)c1ccccc1\N=C/c1c(O)ccc2ccccc12,-0.861154,diverse set
IMG20610,CC(=O)c1cccc(c1)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,-0.347085,diverse set
IMG20696,Clc1c(/C=N\NC(=O)c2ccccc2O)cccc1Cl,0.441311,diverse set
IMG20609,COc1ccc2ccccc2c1/C=N\c1cccc(C)c1,-0.47113,diverse set
IMG20698,COc1ccc(cc1)\N=C/c1ccccc1C,-0.6894,diverse set
IMG20623,Clc1ccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])c(Cl)c1,1.118188,diverse set
IMG20710,Brc1ccc(cc1)NC1CC(=O)N(c2cccc(Cl)c2)C1=O,0.987583,diverse set
IMG20711,Clc1cc(\N=C/c2ccccc2O)cc(Cl)c1,-0.558796,diverse set
IMG20579,O=C(Nc1ccc2OCOc2c1)c1ccc(cc1)C(C)(C)C,0.6566,diverse set
IMG20666,O=C(N/N=C/c1ccccc1OCc1ccccc1)c1ccccc1,2.663374,diverse set
IMG20667,Cc1ccc(cc1\N=C/c1ccccc1O)[N+](=O)[O-],-0.409704,diverse set
IMG20416,Brc1ccc2nc(cn2c1)c1ccc(cc1)[N+](=O)[O-],1.148006,diverse set
IMG20503,COc1ccc2ccccc2c1/C=N\c1cc(C)cc(C)c1,-0.570127,diverse set
IMG20415,Cc1ccc2sc(nc2c1)c1ccc(cc1)NC(=O)c1ccccc1Cl,2.264404,diverse set
IMG20418,Cc1ccc2oc(nc2c1)c1cccc(c1)NC(=O)c1ccccc1I,1.486742,diverse set
IMG20505,Cc1ccc2c(n1)c(O)ccc2S(=O)(=O)O,-1.174842,diverse set
IMG20417,COc1ccc(cc1)C(=O)N/N=C/c1ccncc1,-0.317863,diverse set
IMG20504,[Br-].Cc1cc(C)c[n+](c1)CC(=O)c1ccccc1,-0.593981,diverse set
IMG20419,Cc1nc(N/N=C(\C)/c2ccccc2)nc(C)c1,-0.02624,diverse set
IMG20506,Cc1ccccc1/N=C\c1ccccc1OCc1ccccc1,0.563567,diverse set
IMG20431,O=C(N/N=C1/C(=O)Nc2ccccc\12)c1ccncc1,-1.370451,diverse set
IMG20518,CCOc1ccc(cc1)\C=N/c1ccccc1C,-0.296991,diverse set
IMG20432,Cc1cc(ccc1N/C=C/C(=O)c1ccccc1)[N+](=O)[O-],1.137271,diverse set
IMG20519,O=C(Nc1ccc(cc1)c1nc2ccc(cc2[nH]1)NC(=O)C(F)(F)F)C(F)(F)F,-0.590999,diverse set
IMG20433,Brc1ccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])s1,2.08132,diverse set
IMG20520,NC(=S)N/N=C/c1ccccc1OCc1ccccc1,0.093033,diverse set
IMG20434,Cc1cccc(\C=N/c2ccccc2C(=O)N)c1,0.067986,diverse set
IMG20521,CC(=O)Nc1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],-1.514771,diverse set
IMG20435,CCOC(=O)\C(=N\O)/C(=O)c1ccccc1,-1.13906,diverse set
IMG20522,[Br-].Brc1ccc[n+](c1)CC(=O)c1ccccc1,1.25237,diverse set
IMG20391,COc1ccc2ccccc2c1/C=N\N1C(=O)c2ccccc2C1=O,1.192733,diverse set
IMG20478,COc1ccc(cc1)N1CCOCC1,0.225427,diverse set
IMG20387,Fc1ccc(cc1)C(=O)Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-],2.335372,diverse set
IMG20474,OC(=O)c1ccc(Br)c(c1)S(=O)(=O)N1CCOCC1,0.660774,diverse set
IMG20388,Cc1nc(N/N=C/c2cccc(c2)[N+](=O)[O-])nc(C)c1,-1.416371,diverse set
IMG20475,COc1cc(\C=N/c2ccccc2C(=O)N)ccc1O,0.061426,diverse set
IMG20389,CCCCCCOC(=O)Sc1nc2ccccc2o1,-0.166983,diverse set
IMG20476,CCOc1ccccc1/C=N\NC(=O)c1ccccc1I,-1.39192,diverse set
IMG20390,CCOc1ccccc1/C=N\NC(=O)c1ccccc1O,-0.806288,diverse set
IMG20477,[O-][N+](=O)c1cc(\N=C/c2ccccc2[N+](=O)[O-])ccc1Cl,-1.015016,diverse set
IMG20411,Cc1ccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])s1,0.020276,diverse set
IMG20498,COc1cccc(/C=N\c2cc(C)cc(C)c2)c1O,-0.441311,diverse set
IMG20412,Cc1ccccc1/C=N\NC(=O)c1ccccc1O,0.60233,diverse set
IMG20499,O=C(COc1ccc(Br)cc1Br)Nc1cccc(Cl)c1,0.851612,diverse set
IMG20513,Oc1ccc(cc1/C=N\c1ccc(C)c(F)c1)[N+](=O)[O-],-0.607698,diverse set
IMG20512,CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1,-0.130008,diverse set
IMG20425,COc1ccc(cc1)\C=N/c1cccc(c1)C(=O)N,0.000596,diverse set
IMG20496,Clc1cc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])cc(Cl)c1,0.695364,diverse set
IMG20638,COc1ccc2ccccc2c1/C=N\c1ccc(C)c(C)c1,0.715044,diverse set
IMG20551,Fc1cc(\N=C/c2cc3OCOc3cc2[N+](=O)[O-])ccc1C,2.567955,diverse set
IMG20637,Oc1ccc(cc1)\C=N/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C,-2.092054,diverse set
IMG20550,Cc1[nH]nc(C)c1Sc1ccc(cc1)[N+](=O)[O-],-1.415178,diverse set
IMG20636,Fc1ccc(/N=C\c2ccc(cc2)\C=N/c2ccc(F)cc2)cc1,0.015506,diverse set
IMG20549,Cc1ccc(\N=C/c2c[nH]c3ccccc23)cc1C,0.596963,diverse set
IMG20635,OC(=O)CCN1C(=O)C(=C(C)C1=O)C,0.03936,diverse set
IMG20548,COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(O)cc1,-0.837895,diverse set
IMG20547,O=C(N/N=C/c1cccc(Cl)c1Cl)CCc1ccccc1,-2.011545,diverse set
IMG20656,CCN(CC)S(=O)(=O)c1ccc(Br)c(c1)C(=O)O,0.075739,diverse set
IMG20568,COc1cc(OC)c(Br)cc1\C=N/c1c(C)cc(C)cc1C,1.294712,diverse set
IMG20655,CC/C(=N/NC(=O)c1ccccc1)/c1ccc(O)cc1,-0.667931,diverse set
IMG20700,Clc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)C(C)C,2.062832,diverse set
IMG20612,CCOc1ccccc1/C=N\c1cccc(c1)C(=O)N,-0.076931,diverse set
IMG20699,[O-][N+](=O)c1ccccc1/C=N\c1ccc(C)c(I)c1,-0.207536,diverse set
IMG20469,O=C(N/N=C/c1cccc(Cl)c1Cl)c1cccc(c1)[N+](=O)[O-],0.752018,diverse set
IMG20468,COc1cc(\C=C/C(=O)C(C)(C)O)cc(OC)c1OC,-0.755,diverse set
IMG20381,CCN(CC)c1ccc(\C=N\n2cnnc2)c(O)c1,-1.693085,diverse set
IMG20671,COc1ccc(cc1)\N=C/c1ccccc1OCc1ccccc1,-1.233883,diverse set
IMG20584,Oc1ccc2ccccc2c1/C=N\c1cccc(c1)[N+](=O)[O-],1.840388,diverse set
IMG20669,Cc1cc(\N=C/c2c(O)ccc3ccccc23)cc(C)c1,-1.322741,diverse set
IMG20582,Cc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)c1,-0.588614,diverse set
IMG20670,COc1ccc(cc1)C(=O)c1cccc(c1)[N+](=O)[O-],3.897853,diverse set
IMG20583,Ic1cccc(c1)C(=O)N/N=C/c1ccc(C)o1,1.979341,diverse set
IMG20580,O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1,-0.449064,diverse set
IMG20668,[Cl-].Cn1cc[n+](c1)CC(=O)c1ccccc1,-0.993547,diverse set
IMG20581,Brc1ccc(cc1)C(=O)N/N=C/c1cccc(C)c1,-0.649443,diverse set
IMG20687,Cc1cc(\N=C/c2c(C)[nH]c3ccccc23)cc(C)c1,-0.941067,diverse set
IMG20600,O=C1c2ccccc2C(=O)N1/N=C/c1c[nH]c2ccccc12,-0.737109,diverse set
IMG20685,Clc1cc(Cl)cc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])c1,0.189645,diverse set
IMG20598,Oc1cccc(/C=N\c2ccc(C)c(F)c2)c1,-1.638816,diverse set
IMG20686,Brc1ccc(O)c(/C=N\c2cc(ccc2C)[N+](=O)[O-])c1,0.413879,diverse set
IMG20599,Clc1ccc(/C=N\c2cccc(c2)C(=O)N)c(Cl)c1,0.622607,diverse set
IMG20683,COc1cccc(c1)C(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)c1cccc(OC)c1,-1.269068,diverse set
IMG20596,CCc1cccc(c1)NC1CC(=O)N(c2cccc(Cl)c2)C1=O,-1.731849,diverse set
IMG20684,NC(=O)c1ccccc1/N=C\c1cccc(Cl)c1Cl,0.268961,diverse set
IMG20597,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,-1.056165,diverse set
IMG20661,Clc1cccc(c1)C(=O)N\N=C1\CC(=O)CC(C)(C)C\1,0.174139,diverse set
IMG20701,Brc1ccc(\C=N\NC(=O)Nc2c(C)cccc2C)cc1,1.463484,diverse set
IMG20614,Oc1ccc(cc1)\C=N/c1cc(ccc1C)[N+](=O)[O-],-1.24581,diverse set
IMG20613,Clc1ccc(cc1)\C=N/c1cccc(c1)C(=O)N,-1.198101,diverse set
IMG20703,COc1ccc2ccccc2c1/C=N\c1ccc2ccccc2c1,0.400758,diverse set
IMG20616,NNC(=O)c1[nH]nc(c1)c1ccccc1,-1.670423,diverse set
IMG20702,Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)C,-0.545079,diverse set
IMG20615,COc1cc(OC)ccc1C(=O)/C=C\c1cccnc1,-0.726971,diverse set
IMG20523,Brc1ccc(cc1)C(=O)N/N=C/c1cccc(Cl)c1Cl,0.207536,diverse set
IMG20704,Ic1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],0.307129,diverse set
IMG20617,Clc1ccccc1\C=N/c1ccccc1C(=O)N,-0.435348,diverse set
IMG20436,[O-][N+](=O)c1cc(\N=C/c2c[nH]c3ccccc23)ccc1Cl,-0.577879,diverse set
IMG20524,COc1ccc2ccccc2c1/C=N\c1ccc(C)cc1C,1.867224,diverse set
IMG20577,Clc1c(cccc1Cl)/C=N\c1ccc(Cl)c(c1)[N+](=O)[O-],-0.682244,diverse set
IMG20421,CCCCc1ccc(cc1)C(=O)NNC(=S)N,0.341718,diverse set
IMG20508,Fc1cc(ccc1C)N1C(=O)c2ccccc2C1=O,-0.317863,diverse set
IMG20420,Clc1cccc(c1)C(=O)N/N=C/c1ccco1,-2.166004,diverse set
IMG20507,CCOc1ccc(cc1)\C=N/c1ccc(F)cc1,-1.397884,diverse set
IMG20423,CCOc1ccccc1/C=N\NC(=O)c1ccc(cc1)c1ccccc1,2.93651,diverse set
IMG20510,CCCCCCCCc1nnc(N)s1,0.895743,diverse set
IMG20640,CCOc1ccc(/C=N\NC(=O)c2ccccc2I)cc1,0.444293,diverse set
IMG20509,COc1cccc(/C=N\c2ccc(C)c(F)c2)c1O,0.366169,diverse set
IMG20501,S=c1n(ncn1c1ccccc1)CN1CCOCC1,-0.021469,diverse set
IMG20414,Cc1ccc(cc1)\C=N/c1cc(ccc1C)[N+](=O)[O-],-1.875573,diverse set
IMG20424,Cc1ccc(cc1\N=C/c1cccc(Cl)c1Cl)[N+](=O)[O-],0.202765,diverse set
IMG20643,O=C(N/N=C/c1ccc(O)c(O)c1)c1ccccc1C,-0.765735,diverse set
IMG20556,COc1ccc(C(=O)c2ccc(Br)cc2)c2ccccc12,-1.325127,diverse set
IMG20375,COc1ccc(cc1)OC(=O)c1cccc(Br)c1,-0.956572,diverse set
IMG20462,CCOc1ccc(/C=N\NC(=O)c2ccc(OC)cc2)cc1,0.549254,diverse set
IMG20372,[O-][N+](=O)c1ccc(/C=N\NC(=O)CCCCC)o1,1.744373,diverse set
IMG20459,Cc1cc(\N=C/c2cc(ccc2O)[N+](=O)[O-])cc(C)c1,0.33158,diverse set
IMG20371,Clc1cc(/C=N\c2ccc(Cl)c(Cl)c2)c(O)c(Cl)c1,0.265383,diverse set
IMG20374,OC(CNC(C)C)COc1ccc(C)cc1,-1.275628,diverse set
IMG20461,Clc1ccc2[nH]c3/C(=N\NC(=O)c4ccncc4)\CCCc3c2c1,0.032204,diverse set
IMG20460,CCOC(=O)\C(=N\Nc1ccccc1)/S(=O)(=O)c1ccccc1,-0.608294,diverse set
IMG20457,Cc1ccccc1/C=N\c1cccc(c1)C(=O)N,1.059147,diverse set
IMG20370,CCc1sc2ncnc(N/N=C\c3cccs3)c2c1,-0.489617,diverse set
IMG20458,Clc1ccc(/C=N\CC(O)c2ccccc2)cc1,0.123448,diverse set
IMG20380,Nc1cccc(c1)/C(=N\NC(=O)c1cccc(Cl)c1)\C,0.951801,diverse set
IMG20467,COc1ccc2ccccc2c1/C=N\c1ccc(C)c(Br)c1,0.289834,diverse set
IMG20377,Cc1nn(c(C)c1)c1nc2ccccc2s1,0.480075,diverse set
IMG20376,[O-][N+](=O)\C(=C\c1ccccc1)/C(=O)C,-2.485656,diverse set
IMG20463,COc1ccc(cc1)C(=O)N/N=C/c1ccccc1C,0.267172,diverse set
IMG20379,Cc1cc(\N=C/c2cc(ccc2Cl)[N+](=O)[O-])cc(C)c1,-1.810569,diverse set
IMG20466,CSc1ccc(cc1)\C=C/C(=O)c1ccc(OC)cc1OC,1.18677,diverse set
IMG20378,Fc1ccc(cc1)C(=O)c1sc2nc(C)cc(C)c2c1N,-0.255245,diverse set
IMG20465,COc1ccc(cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,-0.106153,diverse set
IMG20408,CCOC(=O)c1[nH]c(C)c(C=O)c1C,-0.223041,diverse set
IMG20495,Clc1ccccc1\C=C/C(=O)C(C)(C)O,-2.533962,diverse set
IMG20404,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1,-2.817833,diverse set
IMG20405,Cc1nc(N/N=C/c2ccccc2)nc(C)c1,2.630574,diverse set
IMG20492,Clc1cccc(c1)C(=O)N/N=C/c1ccc(Cl)c(c1)[N+](=O)[O-],-1.530277,diverse set
IMG20406,O=C(Nc1ccc(C)c(Cl)c1)c1ccc(C)c(c1)[N+](=O)[O-],3.302083,diverse set
IMG20493,Cc1cccc(OCCCN2CCCCC2)c1C,-1.554132,diverse set
IMG20407,O=C(N/N=C1/C(=O)N(C)c2ccccc\12)c1ccco1,10.755474,diverse set
IMG20494,COc1ccc(cc1)/C=C(\NC(=O)c1ccco1)/C(=O)Nc1ccc(I)cc1,0.765735,diverse set
IMG20641,O=C(N/N=C\c1cccs1)c1n[nH]c2CCCc12,-0.093033,diverse set
IMG20554,CCOC(=O)Nc1nnc(s1)c1ccc(C)cc1,1.589914,diverse set
IMG20642,Cc1ccc(\N=C/c2c[nH]c3ccccc23)cc1Br,-1.395498,diverse set
IMG20555,COc1cc([N+](=O)[O-])c(/C=N\c2ccc(C)c(F)c2)cc1OC,-1.797449,diverse set
IMG20441,CCOc1ccc2C(=CC(=O)c3cccc1c23)C,-0.685822,diverse set
IMG20528,Nc1nnc(Cc2ccc(cc2)[N+](=O)[O-])s1,0.361995,diverse set
IMG20440,C/C(=N\NC(=O)c1ccco1)/c1ccc(Cl)c(Cl)c1,-1.157548,diverse set
IMG20527,COc1ccc(cc1)c1nnc(N)o1,0.302954,diverse set
IMG20439,NNC(=O)c1c(C)onc1c1ccccc1,0.091244,diverse set
IMG20526,Ic1cccc(c1)\C=C1\N=C(OC/1=O)c1ccccc1,-0.795553,diverse set
IMG20438,O=C(N/N=C/c1ccccc1)C(C)(O)c1ccccc1,-1.648954,diverse set
IMG20525,COc1ccc(/C=N\c2cc(Cl)cc(Cl)c2)cc1O,3.655728,diverse set
IMG20437,O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccccc1,7.406278,diverse set
IMG20552,Brc1ccc(cc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],0.275521,diverse set
IMG20422,Brc1ccc(cc1)NC(CC(=O)c1ccccc1)c1ccccc1,-0.088262,diverse set
IMG20553,COc1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],-1.033504,diverse set
IMG20502,Nc1ccc(cc1)/C(=N\NC(=O)c1cccc(Cl)c1)\C,2.096229,diverse set
IMG20511,Cc1cc(C)cc(/N=C\c2ccc(cc2)[N+](=O)[O-])c1,-0.153863,diverse set
IMG20625,Cc1ccccc1/C=N\NC(=O)c1ccccc1C,4.392837,diverse set
IMG20538,COc1ccc(cc1)\N=C/c1c(OC)ccc2ccccc12,2.378907,diverse set
IMG20626,Cc1cccc(/C=N\c2cccc(c2)[N+](=O)[O-])c1,-1.07346,diverse set
IMG20539,Oc1ccc2ccccc2c1/C=N\c1ccc(Cl)c(Cl)c1,-1.312603,diverse set
IMG20536,Cl.NCC(C)Nc1ccc(cc1)[N+](=O)[O-],-1.14562,diverse set
IMG20624,Brc1cc(\C=N/c2c(=O)n(c3ccccc3)n(C)c2C)c(O)c(Br)c1,2.126644,diverse set
IMG20537,O=C(N/N=C/c1ccc(C)o1)Nc1ccccc1,1.249388,diverse set
IMG20627,Clc1ccccc1c1nc2ccccc2c(=O)o1,-1.01442,diverse set
IMG20540,Cc1cccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])c1,0.227812,diverse set
IMG20660,Cc1cccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])c1,-0.307129,diverse set
IMG20573,COc1ccc(/C=N\CC(O)c2ccccc2)cc1,0.019084,diverse set
IMG20657,COc1ccc(OC)c(c1)NC1=NS(=O)(=O)c2ccccc12,-0.524803,diverse set
IMG20570,Clc1cccc(c1)N1C(=O)CC(Nc2ccccc2)C1=O,0.73532,diverse set
IMG20569,O=C(N/N=C/c1ccc(/C=N\NC(=O)c2ccccc2C)cc1)c1ccccc1C,-0.28566,diverse set
IMG20659,CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,-0.671509,diverse set
IMG20572,Clc1cccc(/C=N\c2cccc(c2)C(=O)N)c1,0.463377,diverse set
IMG20658,Clc1cccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])c1,-0.395988,diverse set
IMG20571,[Cl-].Clc1ccc(cc1)C(=O)C[n+]1c[nH]cc1,0.79615,diverse set
IMG20631,COc1ccc(cc1)\C=N/c1c(C)cc(C)cc1C,-0.987583,diverse set
IMG20544,Cc1cc(\N=C/c2c[nH]c3ccccc23)cc(C)c1,1.053184,diverse set
IMG20630,Oc1ccc(cc1)\C=N/c1ccccc1C(=O)N,-0.601138,diverse set
IMG20543,CCOc1ccc(cc1)C(=O)N/N=C/c1cccc(Cl)c1Cl,1.692489,diverse set
IMG20629,[O-][N+](=O)c1ccccc1/C=N\N1C(=O)c2ccccc2C1=O,-0.521821,diverse set
IMG20542,COc1cc(\C=N/c2cc(ccc2C)[N+](=O)[O-])ccc1OC,-1.083598,diverse set
IMG20628,COc1ccc(/C=C\C(=O)c2ccc(OC)cc2OC)c(OC)c1,-0.533152,diverse set
IMG20541,CC(C)c1ccc(\C=N/c2ccccc2C(=O)N)cc1,0.072757,diverse set
IMG20632,CCCCn1c(=O)c2cccc3c(Cl)ccc1c23,0.558199,diverse set
IMG20545,NC(=O)c1cccc(\N=C/c2ccc3ccccc3c2)c1,-0.001193,diverse set
IMG20601,Cc1ccc(cc1)NC1=C(CS(=O)(=O)C1)[N+](=O)[O-],1.65611,diverse set
IMG20688,COC(=O)C1C(=O)NCC1c1ccc(C)cc1,1.067496,diverse set
IMG20689,Oc1cc(O)cc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,0.742477,diverse set
IMG20676,Ic1cc(/C=N\n2cnnc2)c(O)c(I)c1,0.033397,diverse set
IMG20589,CCOc1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1,-0.678665,diverse set
IMG20675,Clc1cccc(c1)C(=O)N/N=C1\C(=O)Nc2ccccc/12,4.441739,diverse set
IMG20588,Cc1ccc(cc1/N=C\c1ccc(s1)[N+](=O)[O-])[N+](=O)[O-],-0.234968,diverse set
IMG20674,Clc1cccc(c1)C(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],-0.515261,diverse set
IMG20587,O=C(Cn1cc(C)c2ccccc12)c1ccccc1,0.404337,diverse set
IMG20673,[O-][N+](=O)c1ccccc1\C=N/c1cccc2ccccc12,-0.283274,diverse set
IMG20586,[Br-].Brc1c[n+](CC(=O)c2ccc3c(c2)Cc2ccccc32)c2ccccc2c1,0.681647,diverse set
IMG20672,O=C(Nc1ccccc1Cl)c1ccc(cc1)C(C)(C)C,0.926754,diverse set
IMG20585,COc1ccc2ccccc2c1/C=N\NC(=O)c1ccc(cc1)[N+](=O)[O-],0.769313,diverse set
IMG20413,CCOc1ccc(cc1)\C=N/c1cc(ccc1C)[N+](=O)[O-],-0.757386,diverse set
IMG20500,CC(C)Oc1ccccc1/C=N\n1cnnc1,-0.350664,diverse set
IMG20557,Clc1cc(\N=C/c2cccc(O)c2O)cc(Cl)c1,-0.000596,diverse set
IMG20644,Clc1cccc(c1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,0.021469,diverse set
IMG20645,Clc1cc(\N=C/c2cc(ccc2O)[N+](=O)[O-])cc(Cl)c1,-1.21957,diverse set
IMG20409,CCCC1CCC(CC1)c1ccc(cc1)C(=O)NN,-0.072757,diverse set
IMG20410,O=C(Nc1ccccc1)c1cccc(c1)NC(=O)c1cc2ccccc2cc1O,-2.603141,diverse set
IMG20497,Oc1ccccc1/C=N\c1ccc(Cl)c(Cl)c1,-0.514664,diverse set
IMG20693,CCOc1ccc(/C=N\NC(=O)c2cccc(I)c2)cc1,-0.58265,diverse set
IMG20606,Clc1ccc(/C=N\c2cc(ccc2C)[N+](=O)[O-])c(Cl)c1,0.506912,diverse set
IMG20602,CCOc1ccc(cc1)\N=C/c1ccccc1OCc1ccccc1,0.049498,diverse set
IMG20690,Cc1ccc(cc1\N=C/c1cc(ccc1Cl)[N+](=O)[O-])[N+](=O)[O-],-0.342314,diverse set
IMG20603,COc1ccc(C(=O)/C=C\c2ccc(C)cc2)c(OC)c1,-0.91423,diverse set
IMG20691,Fc1ccc(cc1)\N=C/c1ccccc1OCc1ccccc1,0.70252,diverse set
IMG20604,COc1cc(\C=N/c2ccccc2C(=O)N)cc(OC)c1OC,1.283978,diverse set
IMG20692,O=C(N/N=C\c1c[nH]c2ccccc12)c1n[nH]c2CCCCc12,4.091076,diverse set
IMG20605,CCOc1ccccc1\C=N/c1ccc(C)cc1C,0.798535,diverse set
IMG20367,CCOc1ccc(cc1)\C=N/c1ccc(Br)c(Cl)c1,-0.883815,diverse set
IMG20454,Ic1cc(/C=N\Nc2ccccc2)c(O)c(I)c1,-0.734724,diverse set
IMG20368,Cc1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1F,0.461588,diverse set
IMG20455,COc1ccc(cc1)C(=O)c1ccc(Br)cc1,0.252859,diverse set
IMG20365,O=c1[nH]c(=O)c2c(scc2c2ccccc2)[nH]1,-1.129519,diverse set
IMG20452,Clc1cc(\N=C/c2cccc(c2)[N+](=O)[O-])ccc1Cl,-0.056058,diverse set
IMG20366,Oc1ccc(cc1/N=C\c1ccc(cc1)[N+](=O)[O-])C(C)(C)C,0.462184,diverse set
IMG20453,[O-][N+](=O)c1ccc(\C=N/c2ccc(C)c(F)c2)cc1,-0.960747,diverse set
IMG20369,Cc1ccc(\N=C/c2c[nH]c3ccccc23)cc1F,-0.440119,diverse set
IMG20456,[O-][N+](=O)c1cccc(/N=C\c2ccncc2)c1,-0.033397,diverse set
IMG20360,CCOC(=O)c1c(N)scc1c1cccs1,0.858172,diverse set
IMG20361,CC(=O)C\C(=N\Nc1nc(C)cc(C)n1)\C,-0.716236,diverse set
IMG20448,S=C(N/N=C/c1c[nH]c2ccccc12)Nc1cccc(C)c1,1.840388,diverse set
IMG20362,CCOC(=O)c1cc2cc(Br)ccc2oc1=O,-0.502737,diverse set
IMG20449,COc1ccc(C(=O)/C=C\c2ccc3OCOc3c2)c(OC)c1,-0.015506,diverse set
IMG20363,CC(=CCCC(=C=CC(C)(C)C1OCC(C)O1)C)C,-1.598859,diverse set
IMG20450,Fc1ccc(cc1)C(=O)N/N=C/c1ccccc1,0.777662,diverse set
IMG20364,O=c1cc(OCc2ccccc2)c2ccccc2o1,-0.669123,diverse set
IMG20451,Fc1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],-1.148006,diverse set
IMG20843,Clc1cccc(c1)C(=O)NN1C(=O)c2ccccc2C1=O,0.22387,diverse set
IMG20842,CC(=O)Nc1ccc(cc1)\N=C/c1cccc(Cl)c1Cl,-0.655759,diverse set
IMG20755,Brc1ccc(/C=N\CC(O)c2ccccc2)cc1,-1.68531,diverse set
IMG20748,CCCOc1ccccc1/C=N\Nc1nnn[nH]1,-0.849532,diverse set
IMG20835,Clc1ccc(cc1)c1nc2cc(N)ccc2o1,3.532103,diverse set
IMG20747,O=C(N/N=C\c1ccco1)c1n[nH]c2CCCCc12,5.493386,diverse set
IMG20834,Cc1cccc(/C=N\NC(=O)c2cccc(I)c2)c1,-0.142719,diverse set
IMG20746,c1ccc2c(c1)nnn1c3ccccc3nc21,6.239269,diverse set
IMG20833,COC(=O)N(C)CC1Cc2ccccc2O1,-1.238586,diverse set
IMG20745,[O-][N+](=O)c1cc([N+](=O)[O-])c(Cl)cc1N1CCCCCC1,-1.644276,diverse set
IMG20887,c1ccc(cc1)COc1ccccc1/C=N\c1ccccc1,-0.914735,diverse set
IMG20749,O=C(Nc1ccc2OCOc2c1)CN1C(=O)c2ccccc2C1=O,-1.702044,diverse set
IMG20836,OC(=O)CCn1c2ccccc2c2ccccc12,-0.934056,diverse set
IMG20884,COc1ccc2ccccc2c1/C=N\c1ccc(C)c(F)c1,-0.076599,diverse set
IMG20796,CCN(CC)S(=O)(=O)c1cc(ccc1Cl)C(=O)O,1.649712,diverse set
IMG20883,Clc1cc(Cl)cc(/N=C\c2ccc(cc2)N(C)C)c1,-0.725284,diverse set
IMG20795,Clc1ccc(cc1/C=N\c1ccc(C)c(F)c1)[N+](=O)[O-],-1.234034,diverse set
IMG20882,Oc1ccc(cc1)C(=O)N/N=C/c1cccc(F)c1,0.3566,diverse set
IMG20794,COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,-1.445917,diverse set
IMG20986,O=C(N/N=C/C(=C\c1ccccc1)\C)Cc1ccccc1,1.287545,diverse set
IMG20898,O=C(c1cccnc1)n1nc(C)c(Sc2ccccc2)c1C,0.988026,diverse set
IMG20985,O=C(N/N=C/c1ccccc1Cl)Cc1ccccc1,0.005502,diverse set
IMG21030,O=C(N/N=C/c1ccc(o1)c1cccc(c1)C(F)(F)F)Cc1ccccc1,-0.855787,diverse set
IMG20942,CCCCCCC(=O)Nc1nnc(CCCCC)s1,-1.289445,diverse set
IMG21029,O=C(N/N=C/c1ccc(Cl)cc1Cl)Cc1ccccc1,0.544937,diverse set
IMG20780,[O-][N+](=O)c1cc(ccc1C)NC(=O)C12CC3CC(CC(C3)C2)C1,2.0126,diverse set
IMG20867,COc1cc(OC)ccc1C(=O)/C=C\c1ccc(Cl)cc1Cl,1.071339,diverse set
IMG20781,O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccc(O)c(O)c1,-0.84272,diverse set
IMG20868,COc1ccc2ccccc2c1/C=N\NC(=O)c1ccccc1C,-0.619375,diverse set
IMG20778,CN1CCN(CC1)c1c(cccc1[N+](=O)[O-])[N+](=O)[O-],-0.564357,diverse set
IMG20779,Cc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,4.234005,diverse set
IMG20866,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,0.91444,diverse set
IMG20782,Ic1cccc(c1)C(=O)N/N=C/c1ccc(O)c(O)c1,-0.756264,diverse set
IMG20869,NC(=O)c1ccccc1/N=C\c1ccccc1,0.950693,diverse set
IMG21057,COc1ccc(CNC=C2C(=O)CC(C)(C)CC2=O)cc1,0.531379,diverse set
IMG20970,CN(C)c1ccc(cc1)c1ccncc1,0.152281,diverse set
IMG21058,O=C(NN=C1CCC(CC1)c1ccccc1)c1ccccc1O,-0.057277,diverse set
IMG20971,n1ccc(cc1)c1nnc(o1)c1ccncc1,-1.111357,diverse set
IMG21059,O=C(N/N=C/c1ccc(C)cc1O)Cc1ccccc1,-0.066054,diverse set
IMG20972,COc1cc2[nH]c(C)nc2cc1OC,-0.105549,diverse set
IMG21060,COC(=O)\C(=C\Nc1ccccc1)/[N+](=O)[O-],0.180216,diverse set
IMG20973,CC1=C(C)CC2C(=O)N(c3ccccc3)C(=O)C2C1,-0.756231,diverse set
IMG21061,O=C(N/N=C1/c2ccccc2N(C)C\1=O)Cc1ccccc1,-1.011212,diverse set
IMG20974,CCOC(=O)c1ccc(cc1)\N=C/c1ccccc1C,-1.173711,diverse set
IMG21017,O=C(N/N=C/c1ccc(Br)o1)Cc1ccccc1,0.029801,diverse set
IMG20930,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1C,1.208686,diverse set
IMG20926,Cc1ccccc1/C=N\c1cccc(c1)[N+](=O)[O-],-0.95292,diverse set
IMG21014,O=C(N\N=C(\C)/c1ccccn1)c1cccnc1,0.447183,diverse set
IMG20927,COc1cc(\C=N/c2cc(C)ccc2C)cc(I)c1O,0.063794,diverse set
IMG21015,O=C(N/N=C/c1cc(I)ccc1O)Cc1ccccc1,-0.232286,diverse set
IMG20928,Brc1ccc(O)c(/C=N\c2cccc(c2)C(=O)N)c1,0.130634,diverse set
IMG21016,O=C1CC(C)(C)CC2=C1C(Nc1ccccc1N2)c1cccc(c1)[N+](=O)[O-],-1.193262,diverse set
IMG20886,COc1ccc2ccccc2c1/C=N\c1ccc(cc1)C(=O)N,0.888405,diverse set
IMG20799,COc1cc(OC)ccc1C(=O)\C=C/c1ccccc1[N+](=O)[O-],-1.348392,diverse set
IMG20831,CCOc1ccc(cc1)\C=N/N1C(=O)c2ccccc2C1=O,-0.642266,diverse set
IMG20744,CC/C(=N/NC(=O)c1ccccc1C)/c1ccc(O)cc1,-1.135264,diverse set
IMG20832,Nc1nnnn1\N=C\c1c[nH]c2ccccc12,-0.43333,diverse set
IMG20754,Oc1ccc(/C=N\CC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1,-0.291921,diverse set
IMG20841,Brc1cccc(c1)C(=O)N/N=C/c1ccc(O)c(O)c1,0.004716,diverse set
IMG20753,[O-][N+](=O)c1cccc(\N=C/c2c3ccccc3cc3ccccc23)c1,0.79625,diverse set
IMG20840,Clc1cccc(c1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],-0.413517,diverse set
IMG20752,CCOc1ccccc1/C=N\c1ccc(Br)cc1,0.105549,diverse set
IMG20839,COc1cccc(c1)C(=O)NNc1c(Cl)cc(Cl)cc1Cl,-0.525648,diverse set
IMG20751,O=C(OCC(=O)c1ccccc1)c1ccc(Br)c(c1)S(=O)(=O)N1CCCCC1,0.441124,diverse set
IMG20838,O=CN1N=C(CC1c1ccccc1)c1ccccc1,-1.321702,diverse set
IMG20750,Brc1ccc(O)c(/C=N\NC(=O)c2[nH]nc(c2)C(C)(C)C)c1,-0.039036,diverse set
IMG20837,OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1,0.071785,diverse set
IMG20797,Cc1cccc(/C=N\NC(=O)c2cc(O)cc(O)c2)c1,-0.744769,diverse set
IMG20910,CCC(C)c1ccc(cc1)NC(=O)c1ccc(C)cc1,3.551818,diverse set
IMG20998,Cc1cc(C)cc(c1)NC(=O)c1cccs1,-0.737335,diverse set
IMG20911,CCOC(=O)c1ccc(cc1)\N=C/c1ccccc1[N+](=O)[O-],0.0336,diverse set
IMG20999,N=C1NC(=O)C(S1)Cc1cccc(C)c1,-0.178022,diverse set
IMG20912,COc1cc(OC)ccc1C(=O)/C=C\c1cccs1,-0.712283,diverse set
IMG21000,O=c1ccc2ccc3OC(C)(C)C(O)Cc3c2o1,0.143341,diverse set
IMG20913,Fc1cc(\N=C/c2ccc(s2)[N+](=O)[O-])ccc1C,0.054133,diverse set
IMG21001,O=C1CS/C(=N/c2ccc(Cl)cc2)/N1,-0.969359,diverse set
IMG20914,CC(=O)Nc1ccc(cc1)\N=C/c1ccccc1OCc1ccccc1,-1.737348,diverse set
IMG20798,Clc1ccccc1/C=N\c1cccc(c1)C(=O)N,0.179135,diverse set
IMG20885,[O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C,-0.463197,diverse set
IMG21033,O=c1ccc2cc3CC(Oc3cc2o1)C(C)(C)O,1.195685,diverse set
IMG20946,Cc1ccc(cc1)NC1CC(=O)N(c2cccc(Cl)c2)C1=O,-1.844567,diverse set
IMG21032,Cc1ccc(cc1)CC1S\C(=N\N=C/c2ccccc2)\NC1=O,-0.601199,diverse set
IMG20945,COc1cc(/C=N\NC(=O)c2cccc(Cl)c2)cc(OC)c1OC,-0.464769,diverse set
IMG21031,Fc1ccccc1Oc1nc(N)[nH]c(=O)c1Br,0.180871,diverse set
IMG20944,COc1ccc2ccccc2c1/C=N\c1ccccc1Cl,-1.730962,diverse set
IMG20943,COc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)c1ccccc1,-0.090681,diverse set
IMG21034,O=C1CC(C)(C)CC2=C1C(Nc1ccccc1N2)c1cc2OCOc2cc1Br,-1.12426,diverse set
IMG20947,COc1cc(/C=N\c2ccccc2)cc(I)c1O,1.327073,diverse set
IMG20881,Cc1n(C)n(c2ccccc2)c(=O)c1/N=C\c1c[nH]c2ccccc12,-1.603373,diverse set
IMG20738,Brc1ccc(\N=C/c2c[nH]c3ccccc23)cc1Cl,-1.286137,diverse set
IMG20825,NC(=O)c1ccc(cc1)\N=C/c1c[nH]c2ccccc12,1.359789,diverse set
IMG20736,Oc1cc(\C=N/c2ccc(Cl)c(Cl)c2)ccc1O,0.946173,diverse set
IMG20823,[Br-].CCOC(=O)c1ccc[n+](c1)CC(=O)c1ccccc1,-0.397503,diverse set
IMG20737,Cc1ccc(\C=N/c2ccccc2C(=O)N)o1,0.773621,diverse set
IMG20824,Cc1cccc(/C=N\c2ccc(cc2)C(=O)N)c1,-0.076141,diverse set
IMG20734,[O-][N+](=O)c1cc([N+](=O)[O-])c(Cl)cc1N1CCCCC1,2.527506,diverse set
IMG20735,Oc1cc(O)cc(c1)C(=O)N/N=C/c1ccccc1C,0.484811,diverse set
IMG20822,O=C(N1CCCCC1)C1Cc2ccccc2O1,-0.151986,diverse set
IMG21006,O=C(N/N=C/c1ccncc1)Cc1ccccc1,0.640105,diverse set
IMG20919,Oc1ccc(cc1)\C=N/c1ccc(C)c(F)c1,-1.668608,diverse set
IMG21003,CCN1C2N(C)C(=O)N(C)C2N(CO)C1=O,-1.491143,diverse set
IMG20916,Clc1cc(Cl)cc(\N=C/c2cc(Br)ccc2O)c1,0.539959,diverse set
IMG21002,NC(=O)N/N=C(\C)/C1(O)CCCCC1,0.438897,diverse set
IMG20915,Fc1cc(\N=C/c2ccc(Cl)c(c2)[N+](=O)[O-])ccc1C,-1.147446,diverse set
IMG21005,Clc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,0.35601,diverse set
IMG20918,O=C(/C=C\c1ccc(o1)c1cccc(c1)[N+](=O)[O-])c1ccccc1,4.114407,diverse set
IMG21004,O=C(N/N=C/c1ccc(O)c(I)c1)Cc1ccccc1,-0.024398,diverse set
IMG20917,O=C(N/N=C/c1ccccc1[N+](=O)[O-])C1C2CCCCC12,1.009214,diverse set
IMG21047,C/C(=N\NC(=O)c1ccncc1)/c1ccc2ccccc2c1,0.804077,diverse set
IMG20960,CCOC(=O)C(=O)c1ccccc1NC(=O)C,-0.51828,diverse set
IMG21046,O=C1C=C(NCc2cccc(c2)C(F)(F)F)CC(C)(C)C1,-1.558311,diverse set
IMG20959,Clc1ccc(\C=N/c2ccccc2C(=O)N)c(Cl)c1,0.208805,diverse set
IMG21049,O=C1CC(C)(C)CC2=C1C(\C=C\c1ccccc1)Nc1ccccc1N2,-0.433952,diverse set
IMG20962,O=C1CC(C(=O)N1c1ccccc1)N1CCCc2ccccc12,-0.029015,diverse set
IMG21048,O=C(N/N=C/c1ccc(cc1)C(C)(C)C)Cc1ccccc1,2.539099,diverse set
IMG20961,Cc1ccc(cc1\N=C/c1ccccc1C)[N+](=O)[O-],-0.987993,diverse set
IMG21050,O=C(N/N=C/c1cc2OCOc2cc1Cl)Cc1ccccc1,0.252557,diverse set
IMG20963,Clc1ccc(cc1)S(=O)(=O)NCc1ccccc1,4.784902,diverse set
IMG20975,O=C(N/N=C/c1cccc(C)c1)CCc1ccccc1,0.249807,diverse set
IMG21062,O=C(N/N=C/c1cc(Br)ccc1O)Cc1ccccc1,-0.062026,diverse set
IMG21063,O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)Cc1ccccc1,0.012772,diverse set
IMG20931,OCc1cccc(\N=C/c2c[nH]c3ccccc23)c1,-0.318841,diverse set
IMG21019,O=C(N/N=C/c1cc(Cl)ccc1O)Cc1ccccc1,0.65137,diverse set
IMG20768,Cc1ccc(cc1\N=C/c1c(O)ccc2ccccc12)[N+](=O)[O-],-0.413812,diverse set
IMG20855,O=C1N(c2cccc(c2)C(F)(F)F)C(=O)C(=C1N1CCOCC1)Cl,0.022498,diverse set
IMG20767,CC1CCCN(C1)S(=O)(=O)c1ccc(Cl)c(c1)[N+](=O)[O-],1.226469,diverse set
IMG20770,COC(=O)CCC(=O)NNC(=O)c1cccc(Cl)c1,1.618797,diverse set
IMG20857,Oc1cccc(\C=N/c2ccccc2C(=O)N)c1,-0.572348,diverse set
IMG20769,CCOc1ccc(cc1)\C=N/c1ccc(Cl)c(c1)[N+](=O)[O-],-0.623141,diverse set
IMG20856,CCOc1ccc(/C=N\NC(=S)Nc2cccc(C)c2)cc1,2.593888,diverse set
IMG20771,[O-][N+](=O)c1ccc(N/N=C/c2cccc(Cl)c2Cl)cc1,1.571115,diverse set
IMG20858,CCCCCCCCc1nnc(s1)NC(=O)c1ccccc1I,-0.477802,diverse set
IMG20783,COc1ccc(cc1)\C=C(\Br)/[N+](=O)[O-],1.175021,diverse set
IMG20870,CCOC(=O)c1ccccc1NC(=O)c1cccs1,-0.99451,diverse set
IMG20784,NC(=O)c1ccccc1/N=C\c1cccc(O)c1O,-0.356895,diverse set
IMG20871,O=C(Nc1cc(ccc1C)[N+](=O)[O-])c1ccc(cc1)c1ccccc1,1.367877,diverse set
IMG20785,COc1ccc(cc1)S(=O)(=O)/C=C\c1ccccc1,-0.558331,diverse set
IMG20872,Cc1cc(C)c(/C=N\c2cc(ccc2C)[N+](=O)[O-])c(C)c1,1.090824,diverse set
IMG20786,Cc1cccc(OCCCCCN2CCOCC2)c1,-0.404184,diverse set
IMG20873,CCOC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-],-0.272567,diverse set
IMG20787,O=C(CCC(=O)O)Nc1ccc(C)c(F)c1,-0.553386,diverse set
IMG20874,Cc1ccc(cc1/N=C\c1ccc(cc1)N(C)C)[N+](=O)[O-],1.755327,diverse set
IMG20743,Cc1ccccc1\C=N/c1ccccc1C(=O)N,0.258125,diverse set
IMG20830,Clc1cccc(c1)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O,0.554762,diverse set
IMG20739,Clc1ccc(cc1)\C=C/C(=O)C(C)(C)O,-1.098651,diverse set
IMG20826,Clc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,2.231492,diverse set
IMG20740,Clc1cccc(c1)C(=O)N/N=C/c1ccc2ccccc2c1,0.588755,diverse set
IMG20827,Clc1ccc2oc(=S)n(CN3CCOCC3)c2c1,-0.235102,diverse set
IMG20741,[O-][N+](=O)c1ccc(\C=N/c2ccccc2C(=O)N)s1,-0.685789,diverse set
IMG20828,Clc1cccc(c1)C(=O)N/N=C/c1cc(Br)ccc1O,0.024398,diverse set
IMG20742,OC(=O)COc1ccc(cc1C(C)(C)C)C(C)(C)C,-0.66578,diverse set
IMG20829,Clc1cccc(c1)C(=O)N/N=C/c1ccccc1C,1.343774,diverse set
IMG20763,OC(=O)c1ccc(Br)c(c1)S(=O)(=O)N1CCCCC1,-2.143169,diverse set
IMG20850,O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F,0.847371,diverse set
IMG20764,Brc1ccc(/C=N\Nc2nncn2N)cc1,-0.915914,diverse set
IMG20851,COc1ccc2ccccc2c1/C=N\c1ccc(Cl)c(Cl)c1,0.020533,diverse set
IMG20865,OCc1cccc(\N=C/c2ccccc2[N+](=O)[O-])c1,-0.527122,diverse set
IMG20864,CCc1ccccc1NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,-0.065366,diverse set
IMG20777,[O-][N+](=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)/C=C\c1ccccc1,0.648881,diverse set
IMG20848,Clc1cccc(c1)C(=O)N/N=C/c1ccccc1Cl,3.859295,diverse set
IMG20990,COc1ccc(cc1)CC1S\C(=N\N=C/c2ccc(cc2)N(C)C)\NC1=O,0.855001,diverse set
IMG20903,Clc1ccc(cc1)C1OCC2(CO1)CCC1(COC(OC1)c1ccc(Cl)cc1)C2=O,1.96495,diverse set
IMG20989,COc1ccc(cc1)CNC1=CC(=O)CC(C)(C)C1,-0.983343,diverse set
IMG20902,COc1ccc2ccccc2c1/C=N\c1ccc(C)cc1,0.134695,diverse set
IMG20988,O=C1CSC(=S)N1c1c(C)n(C)n(c2ccccc2)c1=O,0.439094,diverse set
IMG20901,CCOc1ccc(cc1)\C=N/c1ccc(C)c(Br)c1,-0.765859,diverse set
IMG20987,CNC(=O)c1ccc(C)c(c1)[N+](=O)[O-],-0.656774,diverse set
IMG20900,Cc1cccc(/C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])c1,-0.422392,diverse set
IMG20899,NC(=O)c1ccc(C)c(c1)S(=O)(=O)N1CCCCC1,-0.257633,diverse set
IMG21008,O=C(N/N=C/c1cc2OCOc2cc1Br)Cc1ccccc1,-0.88454,diverse set
IMG20920,CCOc1ccc(/C=N\NC(=O)c2ccc(cc2)c2ccccc2)cc1,-1.184059,diverse set
IMG21007,Clc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1,-0.02037,diverse set
IMG21052,O=C(N/N=C/c1cc(O)c(Br)cc1Br)Cc1ccccc1,-1.406226,diverse set
IMG20964,O=C(NNC(=O)c1cccc(Cl)c1)Nc1ccc(Cl)cc1,0.038054,diverse set
IMG21051,O=C(N/N=C/c1cc(C)ccc1O)Cc1ccccc1,-0.005502,diverse set
IMG20821,c1ccc(cc1)C1(OCCO1)Cn1ccc2ccccc12,-0.927703,diverse set
IMG20820,COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)c2ccccc12,-1.002501,diverse set
IMG20733,Cc1cccc(c1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],1.187269,diverse set
IMG21023,CC(=N\N=C1\SC(Cc2ccccc2)C(=O)N\1)C,0.266639,diverse set
IMG20936,Clc1cc(Cl)cc(c1)N1C(=O)C=CC1=O,0.303482,diverse set
IMG21021,O=C1N/C(=N\c2ccccc2)/SC1Cc1cccc(c1)[N+](=O)[O-],-1.62479,diverse set
IMG20934,O=C(Nc1ccc(cc1C)[N+](=O)[O-])c1ccc(cc1)C(C)(C)C,2.66993,diverse set
IMG21022,O/N=C1\Cc2c(ccc3ccc(=O)oc23)OC\1(C)C,-2.108258,diverse set
IMG20935,Cc1ccc(cc1/N=C\c1ccc(cc1)OCc1ccccc1)[N+](=O)[O-],1.960824,diverse set
IMG20932,COc1cnn(c(=O)c1Cl)C(C)(C)C,-0.577719,diverse set
IMG21020,CCCCCCCCn1ncc(O)c(Cl)c1=O,-0.976859,diverse set
IMG20933,O=CN1N=C(CC1c1ccccc1)c1ccc(cc1)N(C)C,-2.083861,diverse set
IMG21039,Cc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1,-0.453765,diverse set
IMG20952,CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OC,-1.018679,diverse set
IMG21037,COc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1I,1.698639,diverse set
IMG20950,Cl.CCc1ccc(cc1)C(=O)CCN(C)C,-0.218794,diverse set
IMG21038,COC(=O)/C(=C\c1ccc2OCOc2c1)\[N+](=O)[O-],0.871801,diverse set
IMG20951,Fc1ccc(cc1)C1C2C(=O)N(Cc3ccccc3)C(=O)C2ON1c1ccccc1,-0.601199,diverse set
IMG21035,COc1ccc(cc1)\C=C/C(=O)C1(CCCCC1)OC(=O)C,-1.191526,diverse set
IMG20948,Clc1ccc(cc1)\N=C/c1ccccc1OCc1ccccc1,0.039036,diverse set
IMG21036,Brc1ccc(cc1)S(=O)(=O)NC(C)c1ccccc1,1.573277,diverse set
IMG20949,Clc1ccc(/C=N\c2ccc(cc2)S(=O)(=O)N)c(Cl)c1,1.324027,diverse set
IMG21013,NC(=O)N/N=C(\C)/C1(C)CCCCC1,0.633424,diverse set
IMG21053,Brc1ccc(cc1)C(=O)Nc1cc(C)cc(C)c1,1.635499,diverse set
IMG20966,CN(C)/N=C1\C(=O)Nc2ccc(Br)cc/12,0.126082,diverse set
IMG20965,O=C\C(=C\c1ccccc1)/Sc1nccn1C,0.156702,diverse set
IMG21055,O=c1ccc2cc3cc(oc3cc2o1)C(C)C,0.638238,diverse set
IMG20968,COC(=O)c1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C,-1.328907,diverse set
IMG21054,Clc1ccc(cc1)CC1S\C(=N\N=C/c2ccco2)\NC1=O,-0.89037,diverse set
IMG20967,[O-][N+](=O)c1ccc(N/N=C/c2ccccc2OCc2ccccc2)cc1,-1.290492,diverse set
IMG20875,OC(C/N=C/c1ccccc1)c1ccccc1,-0.246532,diverse set
IMG21056,CCOc1ccc2nc(C)sc2c1,-0.876877,diverse set
IMG20969,CCOc1ccc(cc1)\C=N/c1ccc(C)c(C)c1,-0.303482,diverse set
IMG20788,CC(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,-1.276083,diverse set
IMG20876,Ic1ccc(cc1)\N=C/c1c[nH]c2ccccc12,-0.171734,diverse set
IMG20929,COc1ccc(cc1)\N=C\c1ccc(o1)c1ccccc1,-0.38591,diverse set
IMG20773,Clc1cc(\N=C/c2ccc(s2)[N+](=O)[O-])ccc1Cl,-0.175729,diverse set
IMG20860,COc1cc(OC)ccc1C(=O)\C=C/c1cccc(Cl)c1Cl,-0.463033,diverse set
IMG20772,Cc1ccc2nc(sc2c1)c1ccc(cc1)\N=C/c1c[nH]c2ccccc12,0.551356,diverse set
IMG20859,Oc1cc(O)cc(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,0.528039,diverse set
IMG20775,Clc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)OCc1ccccc1,1.386642,diverse set
IMG20862,[O-][N+](=O)c1cccc(\N=C/c2cccc(Cl)c2Cl)c1,-1.03037,diverse set
IMG20992,O=C1CC(C)(C)CC(=O)C1=CNC(C)c1ccccc1,2.345293,diverse set
IMG20861,[Cl-].[O-][N+](=O)c1ccc2c(c1)n(Cc1ccccc1)c(C)[n+]2Cc1ccccc1,-1.142501,diverse set
IMG20853,Clc1ccc(cc1)S(=O)(=O)NCCc1ccccc1,-1.160677,diverse set
IMG20766,Clc1ccc(cc1)\C=N/c1cc(ccc1C)[N+](=O)[O-],-1.25126,diverse set
IMG20776,NC(=O)c1ccccc1/N=C\c1ccc(cc1)OCc1ccccc1,-0.103944,diverse set
IMG20995,O=C(N/N=C/c1ccccc1C)Cc1ccccc1,-0.352441,diverse set
IMG20908,Cc1cccc(c1)C(=O)Nc1ccccc1C(=O)N,-0.380801,diverse set
IMG20727,Clc1ccc(cc1)NC(=O)Nc1ccc(C)c(F)c1,7.3409,diverse set
IMG20814,CCCCCCc1nnc(NC(=O)CCCCC)s1,-0.207692,diverse set
IMG20724,O=C(Nc1cccc(c1)C(=O)C)c1cccs1,-0.143701,diverse set
IMG20811,Cl.CN(C)CC1Cc2ccccc2O1,0.426747,diverse set
IMG20723,[O-][N+](=O)c1cc([N+](=O)[O-])c(Cl)cc1N1CCOCC1,-0.381358,diverse set
IMG20726,Cc1cccc(c1)C(=O)N/N=C/c1ccccc1OCc1ccccc1,-0.79386,diverse set
IMG20813,Oc1ccc(cc1)C(=O)N/N=C/c1cccc(Cl)c1Cl,-1.107067,diverse set
IMG20812,Cc1cccc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,1.522615,diverse set
IMG20809,CN(C)c1ccc(\C=N/c2ccccc2C(=O)N)cc1,5.954618,diverse set
IMG20722,COc1cccc(/C=N\c2cccc(c2)C(=O)N)c1O,-0.038054,diverse set
IMG20810,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(cc1)c1ccccc1,1.066295,diverse set
IMG20732,[O-][N+](=O)c1cc(NC(=O)CCC(=O)OC)c(C)cc1,0.836858,diverse set
IMG20819,Clc1c(/C=N\NC(=O)c2ccccc2I)cccc1Cl,-0.476165,diverse set
IMG20729,COc1cc(/C=N\c2ccc(C)cc2)cc(I)c1O,0.094382,diverse set
IMG20728,O=C(N/N=C/c1c[nH]c2ccccc12)c1[nH]nc(c1)C(C)(C)C,-1.190609,diverse set
IMG20815,O=C(N/N=C/c1ccccc1OCc1ccccc1)Nc1ccccc1,-1.616341,diverse set
IMG20731,O=C(\C=C/C(=O)O)NNC(=O)c1cccc(Cl)c1,0.315369,diverse set
IMG20730,Cc1ccccc1\C=N/N1C(=O)c2ccccc2C1=O,0.161221,diverse set
IMG20817,Cc1cccc(c1)C(=O)NNC(=O)c1cccc(Cl)c1,0.468993,diverse set
IMG20760,Brc1ccc(cc1)C(=O)N/N=C/c1ccc(O)c(O)c1,0.609943,diverse set
IMG20847,CCN(CC)c1ccc(/C=N\c2cc(Cl)cc(Cl)c2)c(O)c1,-1.975528,diverse set
IMG20756,[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1C,-0.00298,diverse set
IMG20757,Cc1cc(C)cc(c1)N1C(=O)c2ccccc2C1=O,-0.0336,diverse set
IMG20844,COC(=O)C1CC2=CC(=O)CCC2(C)C2C(O)CC3(C)C(CCC43CCC(=O)O4)C12,-0.40212,diverse set
IMG20758,O=c1[nH]cnc2scc(c3cccs3)c12,3.512945,diverse set
IMG20845,O=C(Nc1ccc(cc1)c1ccc(cc1)NC(=O)Cc1ccccc1)Cc1ccccc1,0.42547,diverse set
IMG20759,COc1cc(OC)c(Br)cc1/C=N\c1cc(C)cc(C)c1,-0.683759,diverse set
IMG20846,Clc1cc(\N=C/c2ccc(s2)[N+](=O)[O-])cc(Cl)c1,0.076141,diverse set
IMG20993,O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)Cc1ccccc1,-0.077974,diverse set
IMG20906,CCCCCCC(=O)Nc1nnc(CCCCCC)s1,1.760468,diverse set
IMG20994,CCOC(=O)C1=C(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O,-0.099982,diverse set
IMG20907,O=C1N/C(=N\c2ccccc2Cl)/SC1Cc1ccccc1,-0.231598,diverse set
IMG20793,Oc1ccc2ccccc2c1/C=N\c1ccc(C)c(F)c1,-1.767542,diverse set
IMG20880,Clc1cccc(c1)C(=O)N/N=C/c1sccc1C,0.207692,diverse set
IMG20792,O=C(N/N=C/c1ccco1)c1n[nH]c2CCCc12,-0.378476,diverse set
IMG20879,Brc1ccc(cc1)C(=O)NCCCCc1ccccc1,-0.289269,diverse set
IMG20791,[O-][N+](=O)c1cccc(\N=C/c2ccccc2OCc2ccccc2)c1,0.464769,diverse set
IMG20878,O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1,0.864891,diverse set
IMG20790,Clc1cccc(c1)C(=O)N/N=C/c1ccc(Br)s1,1.747205,diverse set
IMG20877,Clc1ccc(cc1)C(=O)NC1CCSC1=O,1.378685,diverse set
IMG20789,CCOc1ccc(cc1)Cc1c(O)ncnc1O,0.034026,diverse set
IMG20904,[O-][N+](=O)c1ccccc1/C=N\c1ccc(C)c(F)c1,0.140361,diverse set
IMG20774,CCc1cccc(c1)NC1CC(=O)N(c2ccc(Br)cc2)C1=O,-0.645443,diverse set
IMG20905,O=C(N/N=C/c1ccccc1)N/N=C/c1ccccc1,-0.855001,diverse set
IMG20854,CCCCCCCCc1nnc(s1)NC(=O)c1ccccc1,-0.012772,diverse set
IMG20863,[O-][N+](=O)c1cccc(\C=N/c2cccc(c2)C(=O)N)c1,-0.746276,diverse set
IMG20977,COc1ccc(cc1)/C=C1\SC(=S)N(CCC(=O)N2CCN(C)CC2)C/1=O,-0.554565,diverse set
IMG20890,Cc1ccccc1/C=N\NC(=O)c1ccccc1[N+](=O)[O-],2.130495,diverse set
IMG20978,COC(=O)c1ccc(cc1)NC(=O)CC(=O)c1ccc(N)cc1,0.974042,diverse set
IMG20891,CCOc1ccccc1\C=N/N1C(=O)c2ccccc2C1=O,-0.054133,diverse set
IMG20888,CN(Cc1ccccc1)C(=O)c1ccc(C)c(c1)[N+](=O)[O-],-0.446462,diverse set
IMG20976,CC1CC(C)CN(C1)C(=O)c1ccc(cc1)[N+](=O)[O-],-1.113879,diverse set
IMG20889,Ic1cccc(c1)C(=O)N/N=C/c1ccccc1C,-0.477082,diverse set
IMG20979,Cc1cccc(c1)CC1S\C(=N\N=C/c2ccc(cc2)N(C)C)\NC1=O,0.800311,diverse set
IMG20892,CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)O,-1.040784,diverse set
IMG21012,O=C1CS/C(=N/c2ccccc2Cl)/N1,-1.445524,diverse set
IMG20925,CCOc1ccc(cc1)\N=C/c1c(OC)ccc2ccccc12,-1.676959,diverse set
IMG21009,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(C)cc1C,-0.006255,diverse set
IMG20922,Oc1ccc2ccccc2c1/C=N\NC(=O)c1n[nH]c2CCCc12,-0.04015,diverse set
IMG20921,Clc1cccc(c1)N1C(=O)C(=C(Cl)C1=O)N1CCCCC1,-0.680222,diverse set
IMG21011,O=c1ccc2ccc3OC(C)(C)C(=O)Cc3c2o1,0.874421,diverse set
IMG20924,CCc1ccccc1NC(=O)C(C)N1C(=O)c2ccccc2C1=O,-0.958585,diverse set
IMG21010,N=C1NC(=O)C(S1)Cc1ccccc1Cl,-0.117633,diverse set
IMG20923,Cc1ccc(\C=N/c2ccccc2C(=O)N)s1,-0.651894,diverse set
IMG20983,CCOC(=O)C1=C(Cc2ccc(C)cc2)C(=O)c2ccccc2C1=O,-0.020533,diverse set
IMG20896,O=C(NNC(=O)c1ccc(C)cc1)Cc1ccccc1,1.45751,diverse set
IMG20982,O=C(N/N=C/c1cccc2ccccc12)Cc1ccccc1,-0.400941,diverse set
IMG20895,O=C(N/N=C/c1c(O)ccc2ccccc12)c1n[nH]c2CCCCc12,1.035086,diverse set
IMG20981,O=C1CC(C)(C)CC(=O)C1=CNCC1CCCO1,-1.062857,diverse set
IMG20894,CCOc1ccccc1/C=N\c1ccc(cc1)NC(=O)C,-0.373138,diverse set
IMG20980,COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C,-0.071785,diverse set
IMG20893,Clc1ccc(\N=C/c2cccc(O)c2O)cc1Cl,-0.71916,diverse set
IMG20984,CCOc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1,-0.004716,diverse set
IMG20897,Oc1ccc(cc1)C(=O)N/N=C/c1ccccc1C,0.503477,diverse set
IMG20953,CCOc1ccccc1/C=N\c1ccc(Cl)c(c1)[N+](=O)[O-],1.343807,diverse set
IMG21040,Oc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1,1.031975,diverse set
IMG21041,O=C(N/N=C/c1cc(Br)cc(I)c1O)Cc1ccccc1,0.838496,diverse set
IMG21028,O=C(N/N=C/c1ccc(I)o1)Cc1ccccc1,-0.672526,diverse set
IMG20941,O=C(N/N=C/c1cccc(c1)c1ccccc1)c1ccccc1O,0.103944,diverse set
IMG21027,COC(=O)c1cccc(OC(=O)N)c1,0.518902,diverse set
IMG20940,O=C(N/N=C/c1ccc(o1)c1ccccc1)c1ccccc1,1.594531,diverse set
IMG21026,COc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1Br,1.748155,diverse set
IMG20939,COc1cccc(\C=N/c2cc(ccc2C)[N+](=O)[O-])c1O,-0.169278,diverse set
IMG21025,O=C(N\N=C(\C)/c1ccccn1)c1ccncc1,-0.65756,diverse set
IMG20938,O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1,4.592864,diverse set
IMG21024,NC(=O)N/N=C(/C=C\c1ccccc1)\C(C)(C)O,-1.544425,diverse set
IMG20937,CCOc1ccc(cc1)\N=C/c1ccccc1C,-0.716278,diverse set
IMG20765,O=C(COc1ccc(Cl)cc1)Nc1cccc(c1)C(=O)C,-0.662701,diverse set
IMG20852,Cc1cccc(c1)C(=O)N/N=C/c1ccccc1C,2.58498,diverse set
IMG20909,Brc1cccc(c1)C(=O)N/N=C/c1ccccc1C,0.640301,diverse set
IMG20996,O=C(N/N=C/c1cccc(Cl)c1)Cc1ccccc1,0.999161,diverse set
IMG20997,COc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1Cl,1.073959,diverse set
IMG20761,Clc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)c1,0.126737,diverse set
IMG20762,CC(=O)N(C)c1ccc(cc1)\N=C/c1c[nH]c2ccccc12,-0.063794,diverse set
IMG20849,CCOc1ccccc1/C=N\NC(=O)c1cccc(C)c1,-0.485236,diverse set
IMG21045,COc1ccc(cc1)N/C=C(/[N+](=O)[O-])\C(=O)OC,-0.820353,diverse set
IMG20958,O=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccccc1,1.63098,diverse set
IMG20954,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cc1,0.481503,diverse set
IMG21042,OC(COc1ccc(Cl)cc1)CSc1nc(C)cc(C)n1,-1.661436,diverse set
IMG21043,O=C1N/C(=N\N=C/c2ccco2)/SC1Cc1cccc(C)c1,0.105123,diverse set
IMG20956,CCc1ccccc1NC(=O)c1ccc(cc1)C(C)(C)C,-1.770522,diverse set
IMG21044,O=c1ccc2cc3CC(Oc3cc2o1)C(C)(C)OC(=O)c1ccccc1,-2.390421,diverse set
IMG20957,O=C(N/N=C/c1ccccc1C)c1ccccc1,3.154184,diverse set
IMG20719,Cc1ccc2sc(nc2c1)c1ccc(cc1)NC(=O)C(C)(C)C,-0.795824,diverse set
IMG20806,CCOC(=O)c1ccc(cc1)\N=C/c1cccc(Cl)c1Cl,-0.085638,diverse set
IMG20720,CCOc1ccc(\N=C/c2ccc(OCC)cc2)cc1,0.029015,diverse set
IMG20807,Cc1ccc(cc1)SC1CC(=O)N(c2ccccc2)C1=O,-0.644198,diverse set
IMG20717,Clc1c(/C=N\NC(=O)c2ccccc2C)cccc1Cl,-0.269718,diverse set
IMG20804,Cc1ccc(cc1)NS(=O)(=O)c1ccc(Cl)cc1,-1.097865,diverse set
IMG20718,Cc1cc(C)nc(n1)N1C(=O)c2ccccc2C1=O,-0.326111,diverse set
IMG20805,Cc1cccc(/C=N\NC(=O)c2ccccc2)c1,0.057277,diverse set
IMG20721,[I-].Cc1c[n+]2ccccc2n1C,-0.790879,diverse set
IMG20808,Clc1ccc(cc1)\N=C/c1c[nH]c2ccccc12,-0.360104,diverse set
IMG20712,[O-][N+](=O)c1c(NCc2ccccc2)cc(N2CCCCC2)c2nonc12,0.00298,diverse set
IMG20713,Cc1ccc(/C=N\c2ccc(cc2)S(=O)(=O)N)o1,0.106499,diverse set
IMG20800,O=C(CSC1=NCCN1)C1COc2ccccc2O1,0.006255,diverse set
IMG20714,Clc1cc(Cl)cc(c1)N1C(=O)c2ccccc2C1=O,-0.907661,diverse set
IMG20801,Brc1ccc(O)c(/C=N\c2ccc(Cl)c(Cl)c2)c1,-0.105123,diverse set
IMG20715,Clc1cc(Cl)cc(/N=C\c2ccc(cc2)[N+](=O)[O-])c1,3.346353,diverse set
IMG20802,CCOc1ccc(cc1)\C=N/c1cccc(c1)[N+](=O)[O-],-1.259283,diverse set
IMG20716,COc1cc(\C=N/c2cccc(c2)C(=O)N)ccc1OC,-0.993757,diverse set
IMG20803,Brc1ccc(O)c(\C=N\NC(=O)c2n[nH]c3CCCCc23)c1,0.310784,diverse set
IMG21195,Clc1cccc(c1)C(=O)N/N=C/c1ccccc1F,-0.730931,diverse set
IMG21194,CCCCCCCC(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],1.624709,diverse set
IMG21107,Fc1cccc(c1)C(=O)N/N=C/c1cccnc1,1.332671,diverse set
IMG21100,Fc1cccc(c1)C(=O)N/N=C/c1ccccc1Cl,3.120643,diverse set
IMG21187,O=C(N/N=C/c1cc2OCOc2cc1Br)c1cc2ccccc2cc1O,-0.213637,diverse set
IMG21099,Fc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)N(C)C,1.403002,diverse set
IMG21186,O=C(COc1ccc(Br)c(C)c1)NNC(=O)c1ccc(cc1)C(C)(C)C,0.716252,diverse set
IMG21098,Fc1cccc(c1)C(=O)N/N=C/c1c(Cl)cccc1Cl,-0.188248,diverse set
IMG21185,Clc1ccc(Cl)c(c1)NS(=O)(=O)c1cc(Cl)ccc1Cl,0.830563,diverse set
IMG21097,CCOC(=O)CNC(=O)c1ccccc1,-0.203116,diverse set
IMG21239,Clc1cc(ccc1C(=O)N1CCOCC1)[N+](=O)[O-],-0.8973,diverse set
IMG21101,Oc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,-0.390383,diverse set
IMG21188,COc1cccc(/C=N\NC(=O)c2ccccc2O)c1,1.034654,diverse set
IMG21236,CCCCCCCC(=O)N/N=C/c1ccc(I)cc1,-1.223734,diverse set
IMG21148,Fc1cccc(c1)C(=O)N/N=C/c1cc2OCOc2cc1Br,2.948887,diverse set
IMG21235,COc1ccccc1CNC(=O)c1cccc(I)c1,-1.235112,diverse set
IMG21147,CCOC(=O)N/N=C/c1ccc(Br)cc1,0.720807,diverse set
IMG21234,CCCCCCCC(=O)N/N=C/c1ccc(Br)cc1,-0.801392,diverse set
IMG21146,CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O,0.681291,diverse set
IMG21338,O=C(COc1ccccc1)Nc1ccccc1F,-0.191172,diverse set
IMG21250,COc1ccccc1CNC(=O)c1ccccc1I,-0.043987,diverse set
IMG21337,Cc1cccc(c1)C(=O)O/N=C(\N)/c1ccccc1,-0.177819,diverse set
IMG21382,O=C(N/N=C/c1ccccc1F)c1ccccc1O,0.246486,diverse set
IMG21294,Clc1ccc(/C=N\NC(=O)c2ccccc2N)cc1,7.846403,diverse set
IMG21381,COc1ccccc1CNC(=O)c1ccc(Cl)cc1,0.153372,diverse set
IMG21132,COc1ccc(Br)cc1/C=N\NC(=O)c1cccc(F)c1,0.43372,diverse set
IMG21219,O=C(CCc1ccccc1)NNC(=O)c1ccccc1C,-0.465965,diverse set
IMG21133,Brc1cccc(/C=N\NC(=O)c2cccc(F)c2)c1,-1.149134,diverse set
IMG21220,O=C(Oc1ccc2ccccc2c1)c1cccs1,0.20116,diverse set
IMG21130,OCCN1CCN(CC1)Cc1ccc(OCC)cc1,-1.917671,diverse set
IMG21131,Fc1cccc(c1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1,-1.902803,diverse set
IMG21218,c1ccc(cc1)N1N=C(CC1c1ccco1)c1cccs1,0.925957,diverse set
IMG21134,Oc1ccc(/C=N\NC(=O)c2cccc(F)c2)c(O)c1,0.024414,diverse set
IMG21221,O=C(Nc1ccc2ccccc2c1)C1CCCCC1,3.365868,diverse set
IMG21409,O=C(COc1cccc(C)c1)Nc1ccc2ccccc2c1,0.434208,diverse set
IMG21322,O=C(NN=C1CCCCC1)c1cc2ccccc2cc1O,-1.356292,diverse set
IMG21410,Fc1ccc(cc1)/C(=N/NC(=O)c1cc2ccccc2cc1O)\C,-0.177286,diverse set
IMG21323,O=C(N/N=C/c1ccc2OCOc2c1)C1C2CCCCC12,0.280238,diverse set
IMG21411,CCCCCCCC(=O)NNC(=O)c1cccc(Br)c1,-0.185136,diverse set
IMG21324,COC(=O)c1ccc(cc1)OC(=O)c1ccc(F)cc1,-0.046904,diverse set
IMG21412,CCC(=O)NNC(=O)c1ccc(cc1)C(C)(C)C,-1.025498,diverse set
IMG21325,CC(=O)Nc1ccc(cc1)S(=O)(=O)NCCc1ccccc1,-1.095816,diverse set
IMG21413,O=C(NNC(=O)c1ccc(cc1)C(C)(C)C)Cc1ccc(Cl)cc1,1.349397,diverse set
IMG21326,COc1cccc(c1)C(=O)N/N=C/c1ccccc1F,4.267613,diverse set
IMG21369,O=C(NNC(=O)c1ccccc1Cl)c1ccccc1C,2.414073,diverse set
IMG21282,CSCCC(NC(=O)c1ccc(F)cc1)C(=O)OC,-1.588105,diverse set
IMG21278,O=C(N/N=C/c1ccccc1F)c1ccc(cc1)[N+](=O)[O-],0.666592,diverse set
IMG21366,O=C(NCc1cccnc1)c1ccccc1F,-1.348429,diverse set
IMG21279,Fc1ccc(cc1)C(=O)NCc1cccnc1,-1.849114,diverse set
IMG21367,COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O,-0.717474,diverse set
IMG21280,COc1ccccc1CNC(=O)c1ccc(cc1)C(C)(C)C,0.059563,diverse set
IMG21368,O=C(COc1ccc(Cl)cc1)NNC(=O)Cc1ccccc1,0.784451,diverse set
IMG21238,O=C(NCCCCc1ccccc1)C12CC3CC(CC(C3)C2)C1,-1.522752,diverse set
IMG21151,Fc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)OC(=O)c1cccs1,-1.175985,diverse set
IMG21183,COC(=O)NNS(=O)(=O)c1ccc(C)cc1,-0.582933,diverse set
IMG21096,Fc1cccc(c1)C(=O)N/N=C/c1c(Br)cc(Br)c(O)c1Br,-0.98144,diverse set
IMG21184,COc1cccc(c1)C(=O)NNC(=O)\C=C/c1ccccc1,-0.383352,diverse set
IMG21106,Fc1cccc(c1)C(=O)N/N=C/c1cccs1,-0.129426,diverse set
IMG21193,COc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(Cl)cc1,-0.066549,diverse set
IMG21105,Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-],1.534007,diverse set
IMG21192,O=C(COc1ccc(Br)cc1)Nc1ccc(cc1)C(C)C,0.007311,diverse set
IMG21104,COc1ccccc1/C=N\NC(=O)c1cccc(F)c1,-0.078772,diverse set
IMG21191,Fc1ccc(NC(=O)/C=C\c2ccccc2)c(F)c1,1.486478,diverse set
IMG21103,Oc1ccc(cc1)/C(=N\NC(=O)c1ccccc1O)\C,-1.561579,diverse set
IMG21190,O=C(COc1ccc(Cl)cc1Cl)Oc1ccccc1Br,-0.315621,diverse set
IMG21102,CCCCCC(=O)N/N=C/c1ccc(Br)cc1,-0.642886,diverse set
IMG21189,Fc1ccccc1NC(=O)c1cccc2ccccc12,-0.236465,diverse set
IMG21149,Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)c1cccc(c1)C(F)(F)F,-1.294052,diverse set
IMG21262,[O-][N+](=O)c1cccc(N/N=C/c2c[nH]c3ccccc23)c1,-0.050732,diverse set
IMG21350,OCn1c2ccc(Cl)cc2c2ccccc12,-0.614067,diverse set
IMG21263,O=C(COc1ccc(C)cc1Br)Nc1ccc(cc1)C(C)C,-1.419943,diverse set
IMG21351,COc1ccc(cc1)C(=O)NNC(=O)c1cccc(Br)c1,0.016895,diverse set
IMG21264,Fc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,1.448918,diverse set
IMG21352,O=C(NCc1cccnc1)c1ccccc1Br,-1.551799,diverse set
IMG21265,COc1cc(ccc1OC)C(=O)Oc1ccc(Cl)cc1,-0.559806,diverse set
IMG21353,Clc1cccc(c1)C(=O)NNC(=O)C(c1ccccc1)c1ccccc1,-0.622911,diverse set
IMG21266,CCCCCCCC(=O)N/N=C/c1cccnc1,-0.983272,diverse set
IMG21150,CC/C(=N\NC(=O)c1cccc(F)c1)/c1ccccc1,3.004701,diverse set
IMG21237,COc1cc(CCNC(=O)C2CCCCC2)ccc1OC,-1.191126,diverse set
IMG21385,O=C(Cc1ccccc1)Nc1ccccc1F,-2.251142,diverse set
IMG21298,COc1cccc(c1)C(=O)N/N=C/c1ccncc1,1.40254,diverse set
IMG21384,Oc1ccc(cc1)C(=O)N/N=C/c1ccccc1F,-0.043642,diverse set
IMG21297,Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2ccccc2c1,-2.231518,diverse set
IMG21383,Clc1cc(\C=N/c2c(C)n(C)n(c3ccccc3)c2=O)c(O)c(Br)c1,-0.142267,diverse set
IMG21296,COc1cc(OC)ccc1C(=O)Nc1cc(Cl)ccc1C,0.755339,diverse set
IMG21295,Brc1ccc(cc1)NS(=O)(=O)c1c(C)cc(C)cc1C,-1.282413,diverse set
IMG21386,COc1cccc(c1)NC(=O)c1ccc(cc1)C(C)(C)C,1.339436,diverse set
IMG21299,CCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1,9.602949,diverse set
IMG21233,COc1cccc(/C=N\NC(=O)c2cccc(Br)c2)c1,0.981245,diverse set
IMG21090,Fc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-],0.170131,diverse set
IMG21177,Clc1cccc(c1)C(=O)N/N=C/c1cccs1,-0.001846,diverse set
IMG21088,COc1cc(OC)ccc1/C=N\NC(=O)c1cccc(F)c1,-1.230512,diverse set
IMG21175,Oc1ccc(cc1O)C(c1c(C)n(C)n(c2ccccc2)c1=O)c1c(C)n(C)n(c2ccccc2)c1=O,-0.63965,diverse set
IMG21089,Fc1cccc(c1)C(=O)N/N=C/c1ccccc1,0.061259,diverse set
IMG21176,O=C(CCc1ccccc1)Nc1cccc(Cl)c1C,0.027475,diverse set
IMG21086,Cc1ccc(cc1)\N=C(\C)/c1cc(Cl)ccc1O,0.570333,diverse set
IMG21087,COc1cc(/C=N\NC(=O)c2cccc(F)c2)cc(I)c1O,0.052863,diverse set
IMG21174,COc1ccc(cc1)C(=O)N(C)C1CCCCC1,1.923415,diverse set
IMG21358,O=C(Nc1cccc(C)c1C)Cc1cccc2ccccc12,-0.659438,diverse set
IMG21271,COc1ccc(cc1)S(=O)(=O)NN=C1CCCCC1,0.129426,diverse set
IMG21355,O=C(COc1ccccc1)Nc1cc(Cl)ccc1Cl,1.966115,diverse set
IMG21268,O=C(COc1cccc(C)c1)Nc1cc(Cl)ccc1C,0.081352,diverse set
IMG21354,Clc1cccc(c1)C(=O)N/N=C/c1ccncc1,-0.616419,diverse set
IMG21267,CCCOC(=O)c1ccc(cc1)OC(=O)c1ccco1,-0.916372,diverse set
IMG21357,Clc1ccc(C)c(c1)NC(=O)c1cccc(I)c1,0.692033,diverse set
IMG21270,COc1ccccc1CNC(=O)c1ccccc1OC,0.515248,diverse set
IMG21356,O=C(COc1cccc(C)c1)Nc1ccc(F)cc1,-0.384022,diverse set
IMG21269,O=C(COc1cccc(C)c1)NNC(=O)c1ccc(cc1)C(C)(C)C,-0.352258,diverse set
IMG21399,Fc1ccc(NC(=O)Cc2ccc(cc2)c2ccccc2)c(F)c1,0.390065,diverse set
IMG21312,Clc1ccc(C(=O)NCCCCc2ccccc2)c(Cl)c1,-1.388231,diverse set
IMG21398,O=C(NNC(=O)c1ccccc1C)Cc1ccc(Cl)cc1,-0.595456,diverse set
IMG21311,Clc1cccc(c1)C(=O)NNC(=O)c1ccccc1Br,0.808072,diverse set
IMG21401,CCCCCC(=O)N/N=C/c1cccs1,-0.884018,diverse set
IMG21314,CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-],-0.7414,diverse set
IMG21400,COc1ccc(cc1)C(=O)N/N=C/c1cccnc1,2.618034,diverse set
IMG21313,Ic1cccc(c1)C(=O)Nc1ccc2ccccc2c1,4.246812,diverse set
IMG21402,O=C(NCCc1ccccc1)\C=C/c1ccc(cc1)C(C)C,-0.638474,diverse set
IMG21327,Fc1ccc(/C=N\NC(=O)c2ccccc2O)cc1,-0.658346,diverse set
IMG21414,C/C(=N/NC(=O)c1ccccc1O)/c1cccs1,1.124239,diverse set
IMG21415,OCCNC(=O)\C=C/c1ccccc1,-0.060258,diverse set
IMG21283,O=C(Cc1ccc(cc1)c1ccccc1)Nc1cccc(C)c1C,-0.764813,diverse set
IMG21371,O=C(COc1ccc(C)cc1)Nc1ccc(F)cc1,0.578547,diverse set
IMG21120,COc1cc(/C=N\NC(=O)c2cccc(F)c2)cc(Br)c1O,0.035214,diverse set
IMG21207,Ic1ccc(cc1)NC(=O)c1ccc(o1)[N+](=O)[O-],-0.436521,diverse set
IMG21119,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Cl)c1,-0.831395,diverse set
IMG21122,Clc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,0.575948,diverse set
IMG21209,COc1cccc(c1)C(=O)N/N=C/c1ccc(Cl)cc1Cl,-0.20311,diverse set
IMG21121,Fc1cccc(c1)C(=O)N/N=C/c1cc(Br)ccc1O,2.371737,diverse set
IMG21208,OC(=O)C1CCCCC1C(=O)NC(C)c1ccccc1,-1.189638,diverse set
IMG21123,Fc1cccc(c1)C(=O)N/N=C/c1cc(Br)cc(Br)c1O,0.152482,diverse set
IMG21210,O=C(\C=C/c1ccc(cc1)C(C)C)NCc1ccccc1,-0.551833,diverse set
IMG21135,O=C1c2ccccc2C(=O)C1=CNCc1cccs1,1.794795,diverse set
IMG21222,CC(C)NC(=O)\C=C/c1ccc(cc1)C(C)C,2.307684,diverse set
IMG21136,Fc1ccc(cc1)C(=O)N\N=C(\C)/c1ccccn1,-0.188573,diverse set
IMG21223,O=C(N/N=C/c1cccs1)c1ccc(cc1)[N+](=O)[O-],-0.433161,diverse set
IMG21137,Fc1cccc(c1)C(=O)N/N=C/c1oc(Br)c(Br)c1,-0.728651,diverse set
IMG21224,Fc1ccc(NC(=O)CCc2ccccc2)c(F)c1,0.091327,diverse set
IMG21138,Clc1ccc(cc1)c1ccc(/C=N\NC(=O)c2cccc(F)c2)o1,-1.032289,diverse set
IMG21225,O=C(O/N=C(\N)/c1ccccc1)c1ccccc1Cl,1.806187,diverse set
IMG21139,Fc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,0.711242,diverse set
IMG21226,O=C(N/N=C/c1ccccc1Cl)C(=O)N/N=C/c1ccccc1Cl,-1.03583,diverse set
IMG21095,Fc1cccc(c1)C(=O)N/N=C/c1ccco1,-1.272393,diverse set
IMG21182,COc1ccc(cc1)C(=O)N/N=C/c1ccccc1F,1.026304,diverse set
IMG21091,Brc1ccc(/C=N\NC(=O)c2cccnc2)cc1,-1.147048,diverse set
IMG21178,COC(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],0.111114,diverse set
IMG21092,Fc1ccc(cc1)C(=O)NN=C1CCCCCC1,-0.042856,diverse set
IMG21179,N/C(=N\OC(=O)C12CC3CC(CC(C3)C2)C1)/c1ccccc1,-0.287444,diverse set
IMG21093,COc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1I,-0.263531,diverse set
IMG21180,O=C(NNC(=O)c1ccc(cc1)C(C)(C)C)COc1ccccc1C,-0.401762,diverse set
IMG21094,Fc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)OCc1ccccc1,1.988053,diverse set
IMG21181,COC(=O)N/N=C/c1cccc2ccccc12,-0.283916,diverse set
IMG21115,COc1cc(/C=N\NC(=O)c2cccc(F)c2)cc(OC)c1OC,0.252757,diverse set
IMG21202,COc1ccc(cc1)CC(=O)Nc1cc(Cl)ccc1C,-0.204877,diverse set
IMG21116,Oc1cccc(/C=N\NC(=O)c2cccc(F)c2)c1,-0.157349,diverse set
IMG21203,O=C(NNC(=O)c1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12,-1.258175,diverse set
IMG21217,O=C(NNC(=O)c1ccccc1C)COc1ccc(C)cc1Br,-0.294534,diverse set
IMG21216,Clc1cccc(c1)C(=O)NNC(=O)c1ccccc1Cl,1.102899,diverse set
IMG21129,Fc1cccc(c1)C(=O)N/N=C(\C)/C=C\c1ccc2OCOc2c1,-0.466751,diverse set
IMG21200,COc1cc(OC)cc(c1)C(=O)Nc1ccc2ccccc2c1,-0.011404,diverse set
IMG21342,O=C(NN=C1CCCC1)c1ccc(cc1)Oc1ccc(cc1)C(=O)NN=C1CCCC1,-1.379166,diverse set
IMG21255,Brc1ccc(OCC(=O)Nc2cccc(C)c2C)cc1,0.496292,diverse set
IMG21341,O=C(N/N=C/c1cccs1)c1cc2ccccc2cc1O,0.992441,diverse set
IMG21254,O=C(NNC(=O)c1ccccc1C)Cc1cccc2ccccc12,-0.783723,diverse set
IMG21340,COc1cccc(NC(=O)/C=C\c2ccccc2)c1,-0.419957,diverse set
IMG21253,Clc1ccc(cc1)/C(=N/NC(=O)c1ccccc1)\C,-0.904351,diverse set
IMG21339,Cl.COc1cc(/C=N\N=C(N)N)ccc1OCc1c(C)c(C)c(Br)c(C)c1C,0.013757,diverse set
IMG21252,O=C(COc1ccccc1C)Nc1cc(Cl)ccc1Cl,-0.046846,diverse set
IMG21251,CCCSc1nc(O)c(CC)c(=O)n1C(C)CC,-1.232858,diverse set
IMG21360,O=C(O/N=C(\N)/c1ccccc1)C1CCCCC1,0.060258,diverse set
IMG21272,COc1cccc(c1)C(=O)N/N=C/c1cccs1,0.952717,diverse set
IMG21359,O=C(NNC(=O)C(C)(C)C)c1ccccc1C,-0.352258,diverse set
IMG21404,O=C(N\N=C(\C)/c1cccs1)c1ccc(cc1)[N+](=O)[O-],2.636444,diverse set
IMG21316,O=C(N/N=C/c1ccccc1Cl)c1ccncc1,-0.197463,diverse set
IMG21403,O=C(CCc1ccccc1)Nc1cc(Cl)ccc1Cl,-1.289503,diverse set
IMG21173,COc1ccc(cc1)C(=O)NNC(=O)c1ccc(Br)cc1,-0.757704,diverse set
IMG21172,COC(=O)c1ccc(cc1)OC(=O)c1cccs1,-1.489623,diverse set
IMG21085,CCOc1cc(/C=N\NC(=O)c2cccc(F)c2)cc(Cl)c1O,0.134755,diverse set
IMG21375,Clc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1,-1.288424,diverse set
IMG21288,COc1ccc(cc1)CC(=O)NNC(=O)c1ccc(cc1)C(C)(C)C,-0.158239,diverse set
IMG21373,O=C(Nc1ccc(F)cc1F)Cc1cccc2ccccc12,-1.713294,diverse set
IMG21286,COc1ccccc1CNC(=O)CCc1ccccc1,-1.452414,diverse set
IMG21374,Clc1ccc(C(=O)NNC(=O)c2cccc(Cl)c2)c(Cl)c1,-0.939701,diverse set
IMG21287,CCCCCC(=O)N/N=C/c1ccccc1Cl,-1.22532,diverse set
IMG21284,Clc1c(Cl)cnn(c2ccc(Cl)c(c2)C(F)(F)F)c1=O,1.945444,diverse set
IMG21372,COc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)C(=O)C,-1.066645,diverse set
IMG21285,CCCCCC(=O)N/N=C(\C)/c1ccc(cc1)[N+](=O)[O-],-1.44665,diverse set
IMG21391,ClC(Cl)C(=O)NCc1ccccc1,-0.932911,diverse set
IMG21304,Brc1cccc(c1)C(=O)NNC(=O)c1ccccc1Br,-1.528126,diverse set
IMG21389,COc1cc(ccc1OC)C(=O)O/N=C(\N)/c1ccccc1,0.939519,diverse set
IMG21302,CCCCCCCC(=O)N/N=C/c1ccc2OCOc2c1,-0.732199,diverse set
IMG21390,O=C(NCc1cccnc1)c1ccccc1[N+](=O)[O-],-0.007311,diverse set
IMG21303,COc1cccc(c1)C(=O)NNC(=O)c1ccc(Cl)cc1,1.412918,diverse set
IMG21387,COc1cc(OC)cc(c1)C(=O)NCc1ccccc1OC,-0.144619,diverse set
IMG21300,Clc1cccc(c1)C(=O)NNC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-2.360989,diverse set
IMG21388,COc1ccc(cc1)S(=O)(=O)N\N=C(\C)/c1ccc(Br)cc1,0.095628,diverse set
IMG21301,O=C(Nc1cc(Cl)ccc1C)Cc1cccc2ccccc12,0.233749,diverse set
IMG21365,O=C(COc1ccc(Br)c(C)c1)Nc1cccc(C)c1C,-0.417533,diverse set
IMG21405,CCc1ccc(cc1)NS(=O)(=O)c1c(C)cc(C)cc1C,0.117157,diverse set
IMG21318,Fc1ccc(cc1)NC(=O)c1ccc(cc1)C(C)(C)C,1.227698,diverse set
IMG21317,O=S(=O)(N1CCN(CC1)c1ccccc1)c1ccccc1,-0.490652,diverse set
IMG21407,COc1ccc(OCC(=O)NNC(=O)c2ccc(cc2)C(C)(C)C)cc1,-1.246445,diverse set
IMG21320,COc1cc(cc(OC)c1OC)C(=O)NNc1ccccc1,-0.999726,diverse set
IMG21406,O=C(COc1ccc(Br)c(C)c1)Nc1cc(Cl)ccc1C,0.854587,diverse set
IMG21319,COc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)[N+](=O)[O-],-1.226821,diverse set
IMG21227,O=C(NCc1ccccc1)C(=O)NNC(=O)c1ccccc1C,-1.686859,diverse set
IMG21408,Fc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(F)c1,0.001846,diverse set
IMG21321,Brc1ccc(OC(=O)c2cccs2)c(Br)c1,-1.423192,diverse set
IMG21140,Fc1cccc(c1)C(=O)N/N=C/c1cc(Br)cc(Cl)c1O,0.043987,diverse set
IMG21228,O=C(NCCCCc1ccccc1)c1ccccc1F,-1.913148,diverse set
IMG21281,COc1ccccc1C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F,-1.308751,diverse set
IMG21125,COc1ccc(CNC=C2C(=O)c3ccccc3C2=O)cc1,3.985263,diverse set
IMG21212,CCCCCC(=O)N/N=C/c1ccc(O)cc1,-0.092158,diverse set
IMG21124,CCOC(=O)C(=C(N)C(Cl)(Cl)Cl)C(=O)OCC,1.709928,diverse set
IMG21211,Brc1cccc(c1)C(=O)NNC(=O)c1ccc(cc1)N1C(=O)c2ccccc2C1=O,-0.651809,diverse set
IMG21127,COC(=O)c1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,0.479858,diverse set
IMG21214,COc1ccccc1C(=O)Nc1ccc(F)cc1F,-0.727435,diverse set
IMG21344,Ic1ccc(cc1)C(=O)NNC(=O)c1ccccc1C,0.571055,diverse set
IMG21213,COc1ccc(cc1)C(=O)NNC(=O)c1ccc(Cl)cc1,-0.951749,diverse set
IMG21205,COc1cc(ccc1OC)C(=O)Oc1ccc(I)cc1,0.572159,diverse set
IMG21118,Fc1cccc(c1)C(=O)N/N=C/c1cccc(Cl)c1Cl,2.94181,diverse set
IMG21128,Fc1cccc(c1)C(=O)N/N=C/c1ccc(I)o1,0.626374,diverse set
IMG21347,O=C(N\N=C(\C)/c1ccccc1Cl)c1ccncc1,0.074854,diverse set
IMG21260,COc1ccc(cc1)CC(=O)NNC(=O)c1cccc(Cl)c1,-0.520362,diverse set
IMG21079,Fc1cccc(c1)C(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],0.115182,diverse set
IMG21166,CCCCCCCC(=O)N/N=C/c1cc2OCOc2cc1Br,-1.015003,diverse set
IMG21076,Fc1cccc(c1)C(=O)N/N=C/c1cccc2ccccc12,-0.215021,diverse set
IMG21163,COc1ccc(Cl)cc1NC(=O)c1cccs1,1.123193,diverse set
IMG21075,Clc1c(O)cnn(Cc2ccccc2)c1=O,-0.442824,diverse set
IMG21078,O=C(N/N=C/c1cc(Br)cc(Cl)c1O)Cc1ccccc1,-1.271301,diverse set
IMG21165,COc1ccccc1C(=O)Nc1cccc(Cl)c1C,-0.027475,diverse set
IMG21164,Cn1n(c2ccccc2)c(=O)c(c1C)C(c1ccccc1O)c1c(C)n(C)n(c2ccccc2)c1=O,0.157141,diverse set
IMG21161,O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1F,1.452687,diverse set
IMG21074,Fc1cccc(c1)C(=O)N/N=C/c1ccc(Cl)c(c1)[N+](=O)[O-],0.20244,diverse set
IMG21162,O=C(NC1CCCCC1)C(=O)NNC(=O)c1ccccc1C,-0.583551,diverse set
IMG21084,Fc1cccc(c1)C(=O)N/N=C/c1ccncc1,-1.327342,diverse set
IMG21171,Brc1cccc(c1)C(=O)NCCCCc1ccccc1,0.332549,diverse set
IMG21081,O=C(O/N=C1\CCc2ccccc/12)Nc1ccccc1,1.818611,diverse set
IMG21080,Brc1ccc(/C=N\NC(=O)c2ccncc2)cc1,-0.137321,diverse set
IMG21167,COc1cccc(/C=N\NC(=O)c2cccc(Cl)c2)c1,2.398451,diverse set
IMG21083,Fc1cccc(c1)C(=O)N/N=C/c1ccc(o1)c1cccc(c1)[N+](=O)[O-],-1.686794,diverse set
IMG21082,COc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1Br,5.217835,diverse set
IMG21169,O=C(COc1ccc(Cl)cc1Cl)Oc1cccc(C)c1C,-1.201984,diverse set
IMG21112,Fc1cccc(c1)C(=O)N/N=C/c1ccccc1O,-0.378258,diverse set
IMG21199,Clc1ccc(Cl)c(c1)NC(=O)c1ccc(cc1)C(C)(C)C,3.069664,diverse set
IMG21108,O=C1N(c2ccccc2)C(=O)C(=C1Cl)N1CCOCC1,0.128412,diverse set
IMG21109,Fc1cccc(c1)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O,-0.921396,diverse set
IMG21196,CCN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1,-0.860793,diverse set
IMG21110,Fc1cccc(c1)C(=O)N/N=C/c1ccc2OCOc2c1,4.928558,diverse set
IMG21197,Clc1cccc(c1)C(=O)NNC(=O)C(Cl)Cl,-0.016895,diverse set
IMG21111,Clc1cccc(/C=N\NC(=O)c2cccc(F)c2)c1,-0.061259,diverse set
IMG21198,Cc1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)C,1.50197,diverse set
IMG21345,Brc1cccc(c1)C(=O)O/N=C(\N)/c1ccccc1,0.35027,diverse set
IMG21258,Ic1cccc(c1)C(=O)NNC(=O)c1ccccc1C,-0.78911,diverse set
IMG21346,O=C(Cc1ccc(cc1)c1ccccc1)Nc1cccc(Cl)c1C,-0.490093,diverse set
IMG21259,COc1ccc(/C=N\NC(=O)C2C3CCCCC23)c(OC)c1,-1.412151,diverse set
IMG21145,Cc1ccc(O)c(/C=N\NC(=O)c2cccc(F)c2)c1,-0.024414,diverse set
IMG21232,Cc1c(C)cccc1NS(=O)(=O)c1ccc2ccccc2c1,-1.261066,diverse set
IMG21144,Clc1ccc(/C=N\NC(=O)c2cccc(F)c2)c(Cl)c1,1.676663,diverse set
IMG21231,O=C(Oc1cccc(Cl)c1Cl)c1cccs1,-1.764084,diverse set
IMG21143,Fc1cccc(c1)C(=O)N/N=C/c1c2ccccc2cc2ccccc12,-1.637992,diverse set
IMG21230,CCC(CC)C(=O)O/N=C(\N)/c1ccccc1,0.124013,diverse set
IMG21142,Fc1cccc(c1)C(=O)N/N=C/c1ccc(O)c(I)c1,-0.035214,diverse set
IMG21229,O=c1oc2ccccc2c2n(cnc12)c1ccccc1,0.451259,diverse set
IMG21141,CCN(c1ccccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl,1.014594,diverse set
IMG21256,Brc1ccc(/C=N\NC(=O)c2ccccc2)cc1,0.137321,diverse set
IMG21126,COc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1Cl,0.570561,diverse set
IMG21257,CCc1ccc(cc1)NC(=O)C(=O)NNC(=O)c1ccccc1C,-2.058982,diverse set
IMG21206,CCCCCCCC(=O)N/N=C/c1ccccc1OC,0.34587,diverse set
IMG21215,Cc1c(cccc1C)NC(=O)c1cccc2ccccc12,1.753927,diverse set
IMG21329,O=C(Nc1cccc2CCCCc12)c1ccccc1Br,1.256011,diverse set
IMG21242,COc1cccc(c1)NC(=O)C(c1ccccc1)c1ccccc1,-0.505994,diverse set
IMG21330,Ic1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1,5.649501,diverse set
IMG21243,CCCCCCCC(=O)N/N=C/c1ccc(O)cc1,-0.278899,diverse set
IMG21240,Brc1ccc(/C=N\NC(=O)c2nn3c(C)cc(C)nc3n2)cc1,-0.302163,diverse set
IMG21328,CC1CCCCN1C(=O)c1ccc(cc1Cl)[N+](=O)[O-],-0.013757,diverse set
IMG21241,O=C(N/N=C/c1ccccc1Cl)c1ccccc1N,5.142552,diverse set
IMG21331,O=C(N\N=C(\C)/c1ccccc1Cl)c1ccccc1N,4.129635,diverse set
IMG21244,O=C(NNC(=O)c1ccc(cc1)C(C)(C)C)COc1ccc(C)cc1Br,-0.702365,diverse set
IMG21364,COc1ccc(cc1)C(=O)N/N=C/c1cccs1,-0.104622,diverse set
IMG21277,COc1ccc(cc1)C(=O)N/N=C/c1ccc(F)cc1,0.173822,diverse set
IMG21361,CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],-0.415181,diverse set
IMG21274,Brc1ccc(cc1)OC(=O)c1cccs1,-1.114589,diverse set
IMG21273,CCCCNc1cnn(c2ccccc2)c(=O)c1Cl,0.361089,diverse set
IMG21363,Ic1ccc(/C=N\NC(=O)c2ccccc2O)cc1,1.202309,diverse set
IMG21276,O=C(COc1ccccc1C)Nc1ccc(F)cc1,1.555496,diverse set
IMG21362,CCCOC(=O)c1ccc(cc1)OC(=O)c1ccc(F)cc1,-1.4877,diverse set
IMG21275,COc1ccccc1C(=O)Nc1cccc(C)c1C,-1.226821,diverse set
IMG21335,O=C(NNC(=O)c1ccccc1F)c1ccc(cc1)C(C)(C)C,3.315227,diverse set
IMG21248,COc1ccc(C)cc1NC(=O)CCc1ccccc1,0.157349,diverse set
IMG21334,O=C(CNC(=O)c1ccccc1Cl)c1ccccc1,2.665043,diverse set
IMG21247,Fc1ccc(/C=N\NC(=O)c2ccc(cc2)C(=O)N/N=C/c2ccc(F)cc2)cc1,-0.071351,diverse set
IMG21333,COc1cc(/C=N\NC(=O)c2ccccc2N)ccc1O,-0.201732,diverse set
IMG21246,O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1,0.042856,diverse set
IMG21332,Brc1cccc(c1)C(=O)N/N=C/c1ccccc1F,-0.335512,diverse set
IMG21245,O=C(N/N=C/c1cc2OCOc2cc1Br)C1C2CCCCC12,-0.209595,diverse set
IMG21336,O=C(N1CCOCC1)c1ccc(cc1)C(C)(C)C,-0.059128,diverse set
IMG21249,O=C(NCCc1ccccc1)c1cc(ccc1Cl)[N+](=O)[O-],0.623268,diverse set
IMG21305,COC(C(=O)NNC(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1,-0.278964,diverse set
IMG21392,Clc1ccc(C(=O)NNC(=O)c2cccc(Br)c2)c(Cl)c1,0.971283,diverse set
IMG21393,Clc1ccc(Cl)c(c1)NC(=O)c1cccc(I)c1,0.957929,diverse set
IMG21380,N/C(=N\OC(=O)c1cccs1)/c1ccccc1,0.059128,diverse set
IMG21293,O=C(CCc1ccccc1)NNC(=O)c1ccc(cc1)C(C)(C)C,0.315653,diverse set
IMG21379,O=C(/C=C\c1ccc(cc1)C(C)C)NC(C)c1ccccc1,-0.079948,diverse set
IMG21292,O=C(N/N=C/c1cccs1)c1ccccc1N,0.48854,diverse set
IMG21378,Cc1ccc(Cl)c(c1)OC(=O)c1cccs1,-0.091327,diverse set
IMG21291,O=C(N\N=C(\C)/c1ccccc1Cl)c1ccc(cc1)[N+](=O)[O-],0.046904,diverse set
IMG21377,COc1cc(ccc1OC)CC(=O)Nc1cc(Cl)ccc1C,0.022991,diverse set
IMG21290,O=C(N\N=C(\C)/c1ccccc1Cl)c1ccccc1,-0.797097,diverse set
IMG21376,COc1ccc(cc1)C(=O)Nc1ccc(Cl)c(c1)C(F)(F)F,0.315081,diverse set
IMG21289,O=C(N/N=C/c1cccc2ccccc12)c1ccccc1N,0.653933,diverse set
IMG21117,Fc1cccc(c1)C(=O)N/N=C/c1ccc(Br)o1,-0.330235,diverse set
IMG21204,CCCCCC(=O)N/N=C/c1ccc(OC)cc1OC,-1.119099,diverse set
IMG21261,CCCCCCCC(=O)N/N=C/c1cccs1,-1.294084,diverse set
IMG21348,CCCCCC(=O)NNC(=O)c1ccc(Cl)cc1,-0.576175,diverse set
IMG21349,COc1cccc(c1)C(=O)N/N=C/c1ccc(cc1)N(C)C,0.794549,diverse set
IMG21113,CCCCCC(=O)N/N=C/c1ccc(OC)c(c1)[N+](=O)[O-],-2.014839,diverse set
IMG21114,CCCCCC(=O)N/N=C(\C)/c1ccc(O)cc1,-2.081791,diverse set
IMG21201,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1N,3.848741,diverse set
IMG21397,O=C(\C=C/c1ccccc1)Oc1ccc(cc1)C(=O)C,0.036858,diverse set
IMG21310,Clc1cccc(c1)C(=O)NNC(=O)c1ccccc1F,-1.175244,diverse set
IMG21306,Clc1cc(Cl)cc(c1)NC(=O)c1ccc(Cl)cc1Cl,1.247843,diverse set
IMG21394,COc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cc1,-0.699571,diverse set
IMG21307,Oc1ccc(/C=N\NC(=O)c2ccccc2O)cc1,1.262711,diverse set
IMG21395,Cc1c(cccc1C)OC(=O)c1ccccc1Br,0.037859,diverse set
IMG21308,O=C(COc1ccccc1C)Nc1cccc(Cl)c1C,0.511673,diverse set
IMG21396,Brc1cc2OCOc2cc1/C=N\NC(=O)c1ccccc1N,-0.785562,diverse set
IMG21309,Oc1ccc(cc1)/C(=N/NC(=O)c1ccccc1N)\C,-0.964713,diverse set
IMG21071,Fc1cccc(c1)C(=O)N/N=C/c1cc(I)ccc1O,-0.357262,diverse set
IMG21158,O=C(N/N=C/c1cccs1)c1ccccc1,0.356248,diverse set
IMG21072,Fc1cccc(c1)C(=O)N/N=C/c1cc(Cl)ccc1O,-0.447964,diverse set
IMG21159,Cc1cccc(OCC(=O)Nc2cccc(C)c2C)c1,0.687029,diverse set
IMG21069,Brc1ccc(/C=N\NC(=O)c2ccccc2O)cc1,-0.282571,diverse set
IMG21156,O=C(NNc1ccccc1)c1ccccc1F,-0.30202,diverse set
IMG21070,Brc1ccc(/C=N\OC(=O)Nc2ccccc2)cc1,-0.988328,diverse set
IMG21157,Fc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],0.470565,diverse set
IMG21073,Fc1cccc(c1)C(=O)N/N=C/c1ccccc1C,-0.514383,diverse set
IMG21160,OCCNS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C,-0.238571,diverse set
IMG21064,O=C1C2CC3CC1CC(C3)(C2)C(=O)O,0.050732,diverse set
IMG21065,Cc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,7.624799,diverse set
IMG21152,O=C(NN=C1CCCC1)c1ccccc1Cl,-0.1932,diverse set
IMG21066,COc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1,1.337447,diverse set
IMG21153,Fc1cccc(c1)C(=O)N/N=C/c1ccc[nH]1,-0.094576,diverse set
IMG21067,O=C(N/N=C/c1cccnc1)Cc1ccccc1,0.712801,diverse set
IMG21154,Brc1ccc(cc1)/C(=N/NC(=O)c1ccccc1)\C,1.317822,diverse set
IMG21068,Fc1cccc(c1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],-0.668873,diverse set
IMG21155,Fc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)C,-0.308512,diverse set
IMG21547,[O-][N+](=O)c1ccc(cc1)\C=[N+](\[O-])/C(C)(C)C(=O)c1ccccc1,-0.37356,diverse set
IMG21546,COc1ccccc1/C=N\NC(=O)c1nc(cc(n1)c1ccccc1)c1ccccc1,-0.039127,diverse set
IMG21459,O=C(COc1ccc(C)cc1)Nc1ccc2ccccc2c1,-1.054871,diverse set
IMG21452,COc1cccc(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,0.454566,diverse set
IMG21539,Fc1ccc(/C=N\Nc2nc(nc(C)c2C)c2ccccc2)cc1,-0.50853,diverse set
IMG21451,Brc1cccc(c1)C(=O)NNC(=O)c1ccccc1Cl,-1.278266,diverse set
IMG21538,Brc1ccc(\C=N\Nc2nc(C)nc(c2)n2nc(C)cc2C)cc1,-0.436259,diverse set
IMG21450,O=C(COc1ccc(C)cc1)Nc1ccc(cc1)C(C)C,0.057673,diverse set
IMG21537,COc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1Cl,2.087966,diverse set
IMG21449,Clc1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1,-0.876826,diverse set
IMG21591,Cc1ccc(cc1)c1csc(N)n1,2.685758,diverse set
IMG21453,Brc1cccc(c1)C(=O)N/N=C/c1ccncc1,-0.504462,diverse set
IMG21540,CCOC(=O)c1cnc(nc1NCc1ccccc1)c1ccccc1,2.009233,diverse set
IMG21588,Cc1ccc(cc1)c1nc(N/N=C/c2cccnc2)nc(c1)c1ccccc1,-0.860433,diverse set
IMG21500,Fc1ccc(/C=N\Nc2nc(C)nc(c2)c2ccccc2)cc1,-1.604563,diverse set
IMG21587,COc1ccccc1/C=N\Nc1nc(C)cc(O)n1,-0.835785,diverse set
IMG21499,O=C(N/N=C/c1ccccc1Cl)c1cc2ccccc2cc1O,0.206882,diverse set
IMG21586,O/N=C/C(C)(C)\[N+](=C\c1ccccc1)\[O-],-0.895851,diverse set
IMG21498,COc1cccc(c1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],2.234662,diverse set
IMG21690,CC(C)CNc1cnn(C)c(=O)c1Cl,-0.375954,diverse set
IMG21602,NNC(=O)c1cc(C)nc2ccc(Br)cc12,-0.567161,diverse set
IMG21689,Cc1ccc(cc1)C(=O)Nc1ccc(Cl)c(Cl)c1,4.73699,diverse set
IMG21734,OCCN1CCN(CC1)Cc1ccc(C)cc1C,0.0347,diverse set
IMG21646,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccccc1Cl,3.274218,diverse set
IMG21733,OCCN1CCN(CC1)Cc1cccc(OC)c1,0.614185,diverse set
IMG21484,COc1ccccc1CNC(=O)c1ccccc1C,-0.449302,diverse set
IMG21571,CCc1ccc(cc1)/C(=N\Nc1nc(C)nc(c1)n1nc(C)cc1C)\C,2.598171,diverse set
IMG21485,Oc1ccc(cc1)C(=O)N/N=C/c1cccnc1,1.773634,diverse set
IMG21572,Cc1nc(nc(N/N=C/c2ccccc2F)c1C)c1ccccc1,-1.272403,diverse set
IMG21482,[Br-].C=COC(=O)C[n+]1csc2ccccc12,-0.783017,diverse set
IMG21483,CCCC(=O)NNC(=O)COc1ccc(Cl)cc1,-0.216095,diverse set
IMG21570,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F,-0.513795,diverse set
IMG21486,O=C(COc1cccc(C)c1)Nc1ccc(cc1)C(C)C,-0.533179,diverse set
IMG21573,Cc1cc(O)nc(n1)c1ccccc1O,-0.592528,diverse set
IMG21761,Clc1ccc(cc1)C(=O)NCc1ccco1,-0.901953,diverse set
IMG21674,CNc1cnn(C2CCCCC2)c(=O)c1Cl,-0.760761,diverse set
IMG21762,Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1,-0.460549,diverse set
IMG21675,OC(=O)c1cc(ccc1Br)S(=O)(=O)N1CCCCCC1,0.397132,diverse set
IMG21763,CC(=O)\N=C1\S/C(=C\c2ccccc2)/C(=O)N\1,0.947302,diverse set
IMG21676,CC(C)CNc1c(Cl)cnn(C)c1=O,0.423576,diverse set
IMG21764,CCOc1ccc(c(N)c1)N1C(=O)c2ccccc2C1=O,-1.037761,diverse set
IMG21677,O=C(N/N=C/c1ccc2OCOc2c1)c1ccccc1Cl,1.836931,diverse set
IMG21765,O=C(NCc1ccccn1)c1ccc(cc1Cl)[N+](=O)[O-],-0.03123,diverse set
IMG21678,COc1ccc(cc1)C(=O)NC1CCSC1=O,-0.097279,diverse set
IMG21634,O=C1SCCC1NC(=O)c1ccccc1Cl,-0.717327,diverse set
IMG21630,OC(=O)c1ccc2c(c1)c1ccccc1n2C,-0.033025,diverse set
IMG21718,OCCN1CCN(CC1)Cc1cccc(C)c1,-1.080597,diverse set
IMG21631,O=C(N(C)Cc1ccccc1)c1ccc(cc1)[N+](=O)[O-],-1.080597,diverse set
IMG21719,CCCNC(=O)c1ccc(C)c(c1)[N+](=O)[O-],2.777772,diverse set
IMG21632,O=C(N1CCc2ccccc2C1)c1ccc(C)c(c1)[N+](=O)[O-],-1.054154,diverse set
IMG21720,CCCCCCCCON1C(=O)C2C3C=CC(O3)C2C1=O,0.18008,diverse set
IMG21590,Fc1ccc(cc1)C1=[N+]([O-])C(C)(C)C(=N1)c1ccccc1,-1.268215,diverse set
IMG21503,Clc1cccc(c1)C(=O)Nc1ccc2ccccc2c1,2.249499,diverse set
IMG21535,COc1cc(ccc1OC)C1N=C(c2ccccc2)C(C)(C)N1O,-0.0968,diverse set
IMG21448,COc1cccc(/C=N\NC(=O)c2cccc(OC)c2)c1,1.705551,diverse set
IMG21536,Fc1ccccc1\C=[N+](\[O-])/C(C)(C)C(=O)c1ccccc1,-0.063656,diverse set
IMG21458,COc1ccc(cc1)C(=O)N/N=C(\c1ccccc1)/c1ccncc1,1.309137,diverse set
IMG21545,Cc1nc(nc(c1)N(C)C)c1ccccc1,1.007608,diverse set
IMG21457,Fc1cccc(/C=N\Nc2nc(C)nc(c2)c2ccccc2)c1,-1.290112,diverse set
IMG21544,Cc1cc(N/N=C/c2ccccc2F)nc(n1)c1ccccc1,0.123603,diverse set
IMG21456,Oc1ccc(cc1)C(=O)NN=C1CCCCCCCCCCC1,-0.865579,diverse set
IMG21543,COc1ccc(cc1)c1nc2c(CCc3nonc23)n1O,1.98614,diverse set
IMG21455,Fc1ccc(cc1)NS(=O)(=O)c1ccc2ccccc2c1,-1.014548,diverse set
IMG21542,Oc1ccc(cc1)\C=[N+](\[O-])/C1(C)CCCCC1=O,-0.156867,diverse set
IMG21454,C/C(=N\NC(=O)c1ccccc1)/c1ccc(cc1)[N+](=O)[O-],0.033025,diverse set
IMG21541,Fc1ccc(cc1)\C=[N+](\[O-])/C1(C)CCCCC1=O,-0.230693,diverse set
IMG21501,Brc1cnc(N/N=C/c2cccc(c2)[N+](=O)[O-])nc1,-0.803837,diverse set
IMG21614,Cc1ccc(C)c(/N=C\c2cc(ccc2Cl)[N+](=O)[O-])c1,0.054323,diverse set
IMG21702,Clc1cccc(\C=N/c2ccccc2C(=O)Nc2ccccc2)c1,-0.656662,diverse set
IMG21615,CCSc1nc(O)cc(=O)n1CC=C,-0.604014,diverse set
IMG21703,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,0.004786,diverse set
IMG21616,Cc1ccc(C)c(c1)NS(=O)(=O)c1c(C)cc(C)cc1C,0.020461,diverse set
IMG21704,CCc1c(O)nc(SCC=C)n(CC=C)c1=O,-1.41527,diverse set
IMG21617,CCCOC(=O)c1ccc(cc1)NC(=O)c1ccc(C)cc1,0.03793,diverse set
IMG21705,Clc1cc(ccc1C(=O)N1CCc2ccccc2C1)[N+](=O)[O-],-0.980447,diverse set
IMG21618,Clc1ccc(cc1)C(=O)Nc1cc(C)cc(C)c1,-0.430994,diverse set
IMG21502,CSCCC(NC(=O)c1cccc(Br)c1)C(=O)OC,-0.165003,diverse set
IMG21589,Fc1ccc(cc1)/C(=N\Nc1cc(C)nc(n1)c1ccccc1)\C,-0.956635,diverse set
IMG21737,Brc1ccc(cc1)CSc1nnc(o1)c1ccc(Cl)cc1Cl,0.527196,diverse set
IMG21650,O=C(CSc1nc2ccccc2s1)NC1CCCC1,-0.470121,diverse set
IMG21736,COc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl,-1.973576,diverse set
IMG21649,Clc1cccc(c1)N1C(=O)C(=C(N(C)C)C1=O)Cl,2.453031,diverse set
IMG21735,CSc1ccc(cc1)\C=N/c1ccccc1C(=O)Nc1ccccc1,0.428123,diverse set
IMG21648,Fc1ccc(cc1)S(=O)(=O)N1CCCC1,-1.724696,diverse set
IMG21647,Fc1ccc(cc1N1C(=O)c2ccccc2C1=O)[N+](=O)[O-],-0.576255,diverse set
IMG21738,Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1c(C)cc(C)cc1C,0.594442,diverse set
IMG21651,COc1ccc(cc1)CC(=O)N1CCC(C)CC1,2.981783,diverse set
IMG21585,O/N=C1\CCCc2c/1nc(c1ccco1)n2O,1.48084,diverse set
IMG21442,O=C(COc1ccc(Cl)cc1)NNC(=O)OC(C)(C)C,0.908175,diverse set
IMG21529,Cc1nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)nc(c1)c1ccccc1,1.338931,diverse set
IMG21440,Clc1ccc(Cl)c(c1)NS(=O)(=O)c1ccc2ccccc2c1,0.134372,diverse set
IMG21527,Ic1ccc(cc1)/C(=N/Nc1nc(C)nc(c1)n1nc(C)cc1C)\C,-0.493933,diverse set
IMG21441,COc1ccccc1/C=N\NC(=O)c1ccccc1N,-1.195944,diverse set
IMG21528,Cc1nc(nc(N/N=C/c2cccc(c2)[N+](=O)[O-])c1C)c1ccccc1,-1.301359,diverse set
IMG21438,Cc1cc(C)c(cc1S(=O)(=O)N1CCCCC1)S(=O)(=O)N1CCCCC1,1.761071,diverse set
IMG21439,O=C(\C=C/c1ccccc1)NNC(=O)c1cccc(Cl)c1,0.0,diverse set
IMG21526,O=c1sc2ccccc2n1CN1CCOCC1,-0.787803,diverse set
IMG21710,Fc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1,-0.879339,diverse set
IMG21623,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(Cl)c1C,-0.822862,diverse set
IMG21707,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1cccc(Cl)c1C,0.284179,diverse set
IMG21620,O=C(NN=C1CCCCC1)Cc1ccccc1,-1.308658,diverse set
IMG21706,Clc1ccc(cc1)C(=O)Nc1ccc(I)cc1C,1.558137,diverse set
IMG21619,CN1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,-0.996241,diverse set
IMG21709,Clc1c(cnn(c2ccccc2)c1=O)N1CCCC1,0.564648,diverse set
IMG21622,Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Cl)c1,2.091556,diverse set
IMG21708,Cn1ncc(Cl)c(Oc2ccccc2)c1=O,0.099193,diverse set
IMG21621,COc1ccc(cc1)CC(=O)Nc1ccccc1I,-0.179481,diverse set
IMG21751,Clc1ccc(cc1)S(=O)(=O)NC1CCSC1=O,0.815683,diverse set
IMG21664,Clc1ccc(Cl)c(c1)S(=O)(=O)NCCc1ccccc1,-0.041999,diverse set
IMG21750,O=C(NN=C1CCCCC1)CNc1ccc(F)cc1,0.864382,diverse set
IMG21663,COc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1OC,-0.464737,diverse set
IMG21753,COc1cnn(c2cccc(c2)C(F)(F)F)c(=O)c1Cl,-1.476892,diverse set
IMG21666,Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1,-1.175244,diverse set
IMG21752,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc(C)c(Cl)c1,-0.34951,diverse set
IMG21665,CCN(C(=O)c1cccc(C)c1)c1ccccc1C,1.209704,diverse set
IMG21754,Clc1ccc(Cl)c(c1)S(=O)(=O)N(C)Cc1ccccc1,0.387321,diverse set
IMG21679,Clc1cnn(Cc2ccccc2)c(=O)c1N1CCCC1,0.111757,diverse set
IMG21766,CCOC(=O)CNC(=O)c1ccc(cc1Cl)[N+](=O)[O-],-0.710387,diverse set
IMG21767,COc1cc(CCN(C)Cc2ccccc2C)ccc1OC,0.670542,diverse set
IMG21635,Clc1cccc(c1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],0.594442,diverse set
IMG21723,Clc1ccc(/C=N\NC(=O)c2nn3c(C)cc(C)nc3n2)cc1,-1.297291,diverse set
IMG21472,Brc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)cc1,0.0,diverse set
IMG21559,Brc1cccc(CN2CCN(CC2)c2ccc(cc2)C(=O)C)c1,-0.787803,diverse set
IMG21471,Clc1ccc(/C=N\NC(=O)c2ccccc2Cl)c(Cl)c1,1.516019,diverse set
IMG21474,CCCCCCCC(=O)NNC(=O)c1ccc(Br)cc1,-0.338262,diverse set
IMG21561,Cc1nc(nc(N/N=C/c2ccco2)c1C)c1ccccc1,1.394211,diverse set
IMG21473,Clc1ccc(cc1)C(=O)NNC(=O)c1cccc(Cl)c1,1.727208,diverse set
IMG21560,Fc1ccc(/C=N\Nc2nc(C)nc(c2)n2nc(C)cc2C)cc1,-0.86151,diverse set
IMG21475,OCCNC(=O)C(c1ccccc1)c1ccccc1,-0.194558,diverse set
IMG21562,ONc1nc(O)cc(n1)c1ccccc1,-0.74401,diverse set
IMG21487,O=C(N\N=C(\C)/c1cccs1)c1ccccc1,5.885551,diverse set
IMG21574,OC(=O)c1nn2c(nc(cc2C(F)(F)F)c2ccccc2)c1Br,0.230693,diverse set
IMG21488,Clc1cccc(c1)C(=O)N/N=C(\C)/c1ccc(cc1)[N+](=O)[O-],-0.063058,diverse set
IMG21575,CCC1=[N+]([O-])C(c2ccccc2)N(O)C1(C)C,0.427046,diverse set
IMG21489,Fc1ccc(cc1)/C(=N\Nc1nc(C)nc(c1)c1ccccc1)\C,0.453489,diverse set
IMG21576,CCCCOc1ccc(/C=N\Nc2nc(C)cc(O)n2)cc1,-0.738147,diverse set
IMG21490,Brc1cnc(N/N=C/c2ccc(cc2)[N+](=O)[O-])nc1,-0.461147,diverse set
IMG21577,CCOc1nc(cc(n1)c1ccccc1)c1ccc(C)cc1,4.75087,diverse set
IMG21491,N/C(=N\OC(=O)c1ccco1)/c1ccccc1,4.221041,diverse set
IMG21578,Cc1ccc(cc1)/C(=N\Nc1cc(C)nc(n1)c1ccccc1)\C,-0.246368,diverse set
IMG21447,COc1ccccc1CNC(=O)\C=C/c1ccccc1,-0.463899,diverse set
IMG21534,Brc1ccc(cc1)/C(=N\Nc1nc(C)cc(O)n1)\C,-0.520376,diverse set
IMG21443,O=C(N\N=C(\C)/c1ccccc1Cl)c1ccccc1O,0.955558,diverse set
IMG21530,Brc1ccc(cc1)\C=[N+](\[O-])/C1(C)CCCCC1=O,-1.146048,diverse set
IMG21444,Oc1ccc(cc1)C(=O)N/N=C/c1ccncc1,0.030512,diverse set
IMG21531,CN(C)c1ccc(cc1)\C=[N+](\[O-])/C1(C)CCCCC1=O,0.030512,diverse set
IMG21445,O=C(COc1ccc(Br)cc1)Nc1ccc(F)cc1,0.179481,diverse set
IMG21532,Clc1ccccc1c1nc2c(CCc3nonc23)n1O,-0.889629,diverse set
IMG21446,Cc1nc(N/N=C(\C)/c2cccc(c2)[N+](=O)[O-])cc(n1)c1ccccc1,-0.245052,diverse set
IMG21533,Cc1cc(N/N=C/c2ccccc2)nc(n1)c1ccccc1,0.433507,diverse set
IMG21467,CCC(CC)C(=O)NNC(=O)c1ccccc1C,-0.353698,diverse set
IMG21554,CCCOc1nc(cc(n1)c1ccccc1)c1ccccc1,-2.157964,diverse set
IMG21468,COc1ccc(/C=N\Nc2nc(C)nc(c2)c2ccccc2)c(OC)c1,0.447028,diverse set
IMG21555,CCCNC(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c1ccccc1,-0.712301,diverse set
IMG21569,CCN(CC)CCn1c(N)nc2ccccc12,-0.186182,diverse set
IMG21568,COc1cc(/C=N\NC(=O)c2nc(cc(n2)c2ccccc2)c2ccccc2)ccc1OC,1.005933,diverse set
IMG21481,COc1ccccc1C(=O)NNC(=O)c1ccccc1C,-1.235071,diverse set
IMG21552,Clc1cccc(c1)\C=[N+](\[O-])/C1(C)CCCCC1=O,0.526239,diverse set
IMG21694,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1/N=C\c1ccc(Br)cc1,1.476533,diverse set
IMG21607,CC(=O)Oc1ccccc1Cn1c2ccccc2c2ccccc12,1.29083,diverse set
IMG21693,Clc1ccc(cc1)S(=O)(=O)N(C)c1ccccc1,-0.796179,diverse set
IMG21606,CC(C)N(Cc1ccccc1)C(=O)c1cccc(c1)[N+](=O)[O-],-0.568238,diverse set
IMG21692,CCCCCCSc1nc(O)c(CC)c(=O)n1c1ccccc1,-1.214012,diverse set
IMG21605,Nc1ccc(cc1)S(=O)(=O)N1CCOCC1,-0.585707,diverse set
IMG21691,Cc1ccc(cc1)\C=N/c1ccccc1C(=O)Nc1ccccc1,-0.405149,diverse set
IMG21604,CCSc1nc2cc(ccc2[nH]1)[N+](=O)[O-],0.995284,diverse set
IMG21603,COc1cc(\C=N/c2cc(C)ccc2C)ccc1OC(=O)C,0.428362,diverse set
IMG21712,Cc1ccc(cc1)NS(=O)(=O)c1ccc(F)cc1,0.067485,diverse set
IMG21624,Clc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Cl)c1,-1.594033,diverse set
IMG21711,Fc1ccc(cc1)S(=O)(=O)N(C)C1CCCCC1,-0.945866,diverse set
IMG21756,CCOC(=O)N/N=C(\C)/c1ccc(C)cc1C,-0.503744,diverse set
IMG21668,[O-][N+](=O)c1cccc(/N=C\c2cccs2)c1,-0.817478,diverse set
IMG21755,O=C(N1CCN(CC1)c1ccccc1)c1cccc(c1)C(=O)N1CCN(CC1)c1ccccc1,-0.169311,diverse set
IMG21525,COc1ccccc1C1N=C(c2ccccc2)C(C)(C)N1O,0.855528,diverse set
IMG21524,COc1cc(ccc1OC)c1nc(nc(c1)c1ccccc1)N1CCOCC1,-0.035298,diverse set
IMG21437,Oc1ccc(cc1)/C(=N/NC(=O)c1cc2ccccc2cc1O)\C,-1.541146,diverse set
IMG21727,O=C(CSc1nc2ccccc2s1)NC1CCCCC1,-0.523128,diverse set
IMG21640,Cc1n(C)n(c2ccccc2)c(=O)c1/N=C\c1cccc2ccccc12,-1.566513,diverse set
IMG21725,Cc1ccc(\N=C/c2ccc(NC(=O)C)s2)cc1,-0.518103,diverse set
IMG21638,O=C(CC(O)(c1ccc2n(C)c3ccccc3c2c1)C(F)(F)F)c1ccccc1,-1.727687,diverse set
IMG21726,OCCN1CCN(CC1)Cc1cccc(c1)[N+](=O)[O-],-0.10027,diverse set
IMG21639,OCCN1CCN(CC1)Cc1cc(C)ccc1C,-1.710218,diverse set
IMG21636,Cc1ccc(C)c(/N=C\c2cc(ccc2O)[N+](=O)[O-])c1,0.021538,diverse set
IMG21724,O=C(Nc1ccccc1)c1ccccc1\N=C/c1cccc2ccccc12,-1.792181,diverse set
IMG21637,Cc1cc(C)n2nc(nc2n1)C(=O)N/N=C/c1ccncc1,-1.862059,diverse set
IMG21743,Fc1ccc(/C=N\NC(=O)c2nn3c(C)cc(C)nc3n2)cc1,-1.019813,diverse set
IMG21656,Brc1ccc(cc1)N1C(=O)C(=C(N2CCCCC2)C1=O)Cl,0.016871,diverse set
IMG21741,Clc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)c(Cl)c1,2.286712,diverse set
IMG21654,Cc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1,-1.545214,diverse set
IMG21742,CN(C)Cn1c2ccccc2c2ccccc12,-0.065929,diverse set
IMG21655,Cl.CN1CC(C)\C(=N\Oc2ccccc2[N+](=O)[O-])\CC1C,-1.60217,diverse set
IMG21739,COc1ccc(cc1)S(=O)(=O)Nc1ccc(F)cc1,-1.522959,diverse set
IMG21652,CCc1ccc(cc1)NS(=O)(=O)c1ccc(Cl)cc1,-1.504293,diverse set
IMG21740,COc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(Cl)c1,-0.223873,diverse set
IMG21653,Clc1ccccc1c1nnc(SCc2ccccc2)o1,1.49149,diverse set
IMG21717,CC/C(=N\O)/C(=O)c1ccc(F)cc1,-1.522002,diverse set
IMG21757,Oc1cccc(\C=N/c2ccccc2C(=O)Nc2ccccc2)c1,-0.421183,diverse set
IMG21670,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1/N=C\c1ccc(cc1)N(C)C,0.734198,diverse set
IMG21669,Cc1ccc(\C=N/c2cc(ccc2F)[N+](=O)[O-])s1,0.534854,diverse set
IMG21759,OCCOCCN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-0.812213,diverse set
IMG21672,Cc1ccc(C)c(c1)NC(=O)c1cccs1,-0.094168,diverse set
IMG21758,CCOc1ccc(cc1)\C=N/c1ccc(cc1)C(=O)OC,-0.004786,diverse set
IMG21671,[Br-].CC[n+]1c(SCC(=O)O)sc2ccccc12,-0.479215,diverse set
IMG21579,[O-][N+](=O)c1ccc(cc1)C1=[N+]([O-])C2(C)CCCCC2=N1,0.42226,diverse set
IMG21760,O=C1N(c2ccccc2)C(=O)C(=C1Cl)N1CCCCC1,-0.254863,diverse set
IMG21673,O=C(Cc1ccccc1)Nc1cc(C)ccc1C,0.417115,diverse set
IMG21492,Clc1ccc(cc1)C(=O)NCCCCc1ccccc1,-0.103381,diverse set
IMG21580,COc1ccc(cc1)c1nc(N)sc1C,-0.0347,diverse set
IMG21633,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccccc1Cl,-1.478687,diverse set
IMG21477,O=C(COc1ccccc1)Nc1ccc(F)cc1,-0.459592,diverse set
IMG21564,O/N=C/C(C)(C)\[N+](=C\c1ccc(cc1)N(C)C)\[O-],-0.21454,diverse set
IMG21476,COc1cc(OC)ccc1/C=N\NC(=O)c1ccccc1O,2.915973,diverse set
IMG21563,[O-][N+]1=C(C)C(C)(C)N(O)C1c1ccccc1,0.814367,diverse set
IMG21479,Brc1cnc(N/N=C/c2cccc(Cl)c2)nc1,0.245052,diverse set
IMG21566,Fc1c(F)c(F)c(c(F)c1F)C1=[N+]([O-])C(O)(c2ccccc2)C(C)(C)N1,0.065929,diverse set
IMG21696,CCOc1ccccc1NC(=O)c1cccs1,-0.321989,diverse set
IMG21565,Cc1cc(O)nc(n1)N1CCOCC1,-0.522051,diverse set
IMG21557,COc1ccc(/C=N\NC(=O)c2nc(cc(n2)c2ccccc2)c2ccccc2)cc1,-0.01735,diverse set
IMG21470,Brc1cccc(c1)C(=O)Nc1ccc2ccccc2c1,3.867942,diverse set
IMG21480,COc1cccc(NC(=O)COc2ccc(Br)c(C)c2)c1,0.516308,diverse set
IMG21699,Brc1ccc(cc1)C(=O)Nc1ccc(C)c(Cl)c1,4.640788,diverse set
IMG21612,Clc1cc(/C=N\n2cnnc2)c(O)c(Cl)c1,1.021488,diverse set
IMG21431,O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Br)cc1,1.704833,diverse set
IMG21518,Cc1nc(N/N=C(\C)/c2cccc(c2)[N+](=O)[O-])nc(c1)c1ccccc1,1.768011,diverse set
IMG21428,O=C(N\N=C(\C)/c1cccs1)C1CC1c1ccccc1,0.674132,diverse set
IMG21515,Clc1ccc(cc1)C(=O)Nc1cc(Cl)cc(Cl)c1,1.356639,diverse set
IMG21427,CCN(CC)Cn1c(=O)sc2ccccc12,-1.608153,diverse set
IMG21430,COc1ccccc1CNC(=O)Cc1ccccc1,-0.521812,diverse set
IMG21517,Cc1nc(nc(N/N=C/c2ccc(cc2)[N+](=O)[O-])c1C)c1ccccc1,0.965609,diverse set
IMG21516,COc1ccc(/C=N\Nc2ncc(Br)cn2)c(OC)c1,3.120821,diverse set
IMG21513,Brc1ccc(cc1)c1nc(O)nc(c1)c1ccccc1,-0.496685,diverse set
IMG21426,CCCCCC(=O)NNC(=O)c1ccc(Br)cc1,-1.512429,diverse set
IMG21514,COc1ccccc1C1=[N+]([O-])C(C)(C)C(=N1)c1ccccc1,0.516667,diverse set
IMG21436,Clc1cccc(c1)C(=O)NNC(=O)c1ccccc1C,-1.137553,diverse set
IMG21523,Brc1ccc(O)c(/C=N\Nc2nc(C)cc(O)n2)c1,0.03123,diverse set
IMG21433,Clc1cccc(c1)C(=O)NNC(=O)c1cccs1,-0.030512,diverse set
IMG21432,COc1ccccc1CNC(=O)c1ccc(I)cc1,-0.698302,diverse set
IMG21519,O=C1CCCCC1(C)\[N+](=C\c1cccc(c1)[N+](=O)[O-])\[O-],-1.207072,diverse set
IMG21435,Cc1nc(N/N=C/c2ccccc2F)cc(n1)c1ccccc1,-1.408809,diverse set
IMG21434,O=C(N/N=C/c1ccccc1O)c1ccccc1N,8.817797,diverse set
IMG21521,Fc1cccc(c1)c1nc2c(CCc3nonc23)n1O,-1.31823,diverse set
IMG21464,O=C(Nc1cc(Cl)ccc1Cl)Cc1cccc2ccccc12,-2.075522,diverse set
IMG21551,CN(C)c1cc(nc(n1)c1ccccc1)c1ccccc1,-1.644767,diverse set
IMG21460,Oc1ccc(cc1)CC1SC(=O)N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1,-0.977575,diverse set
IMG21461,Brc1cccc(c1)C(=O)NCc1cccnc1,-1.513386,diverse set
IMG21548,CCOC(=O)/C(=N\Nc1ccccc1Cl)\C(=O)OC,1.374588,diverse set
IMG21462,COc1ccc(/C=N\NC(=O)c2ccccc2)c(OC)c1,-0.276282,diverse set
IMG21549,Cc1nn(c2cc(N/N=C(\C)/c3ccccc3)nc(C)n2)c(C)c1,0.198147,diverse set
IMG21463,COc1cccc(c1)C(=O)N/N=C/c1ccccc1OC,1.211499,diverse set
IMG21550,Cc1c(N/N=C/c2ccccc2)nc(nc1C)c1ccccc1,1.106083,diverse set
IMG21697,Clc1cccc(c1)N1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,-0.139397,diverse set
IMG21610,NNC(=O)CNc1ccc(I)cc1C,-1.030701,diverse set
IMG21698,Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1,-0.286572,diverse set
IMG21611,O/N=C/c1c(CC)cc(CC)c(CO)c1CC,0.872758,diverse set
IMG21497,Clc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)C,0.104338,diverse set
IMG21584,CCOc1cc(C)nc(n1)c1ccccc1O,-1.547847,diverse set
IMG21496,Brc1ccc(cc1)/C(=N/NC(=O)c1ccccc1N)\C,-0.161892,diverse set
IMG21583,Cc1cnn(c1)c1ncnc(N/N=C(\C)/c2ccc(O)c(C)c2)c1,0.10027,diverse set
IMG21495,Fc1ccc(cc1)C(=O)NCCCCc1ccccc1,0.188216,diverse set
IMG21582,COc1ccc(/C=N\Nc2nc(nc(C)c2C)c2ccccc2)cc1,0.417593,diverse set
IMG21494,O=C(N/N=C/c1ccccc1F)c1ccccc1N,6.547717,diverse set
IMG21581,COc1ccc(cc1)CNC(=O)c1cccs1,-0.733959,diverse set
IMG21493,Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1,0.344604,diverse set
IMG21608,Clc1ccc(NC(=O)c2ccccc2C)c(c1)C(=O)c1ccccc1,0.112954,diverse set
IMG21478,Clc1cccc(/C=N\Nc2nc(C)nc(c2)c2ccccc2)c1,1.527266,diverse set
IMG21609,CN(C)CCN(C)Cc1ccccc1[N+](=O)[O-],-0.444515,diverse set
IMG21558,Clc1c(N)cnn(c2ccccc2)c1=O,-1.94462,diverse set
IMG21567,Oc1ccc(cc1)/C(=N\Nc1cc(C)nc(n1)c1ccccc1)\C,-0.275324,diverse set
IMG21681,Clc1ccc(cc1)S(=O)(=O)NC1CCCCCC1,-0.683704,diverse set
IMG21594,COCCNc1cnn(c2ccccc2)c(=O)c1Cl,0.189652,diverse set
IMG21682,CCCCc1ccc(cc1)NC(=O)c1ccccc1C,1.081913,diverse set
IMG21595,O=C(c1ccc(C)c(c1)[N+](=O)[O-])N1CCc2ccccc12,-0.03793,diverse set
IMG21592,Clc1ccc(cc1)NC(=O)Nc1cc(C)ccc1C,-0.021538,diverse set
IMG21680,Cc1cc(C)c(/C=N\c2ccccc2C(=O)Nc2ccccc2)c(C)c1,-0.242419,diverse set
IMG21593,Brc1ccc(cc1)Nc1c(N)c(=O)oc2ccccc12,-0.312297,diverse set
IMG21683,O=C(Nc1ccccc1I)c1cccs1,1.026633,diverse set
IMG21596,COc1ccc(cc1)CNC(=O)c1ccccc1Cl,-0.996959,diverse set
IMG21716,O=C(N1CCc2ccccc12)c1cccc([N+](=O)[O-])c1C,-1.242489,diverse set
IMG21629,Brc1ccc(cc1)Cn1c(=O)sc2ccccc12,0.532222,diverse set
IMG21713,Brc1ccc(O)c(/C=N\c2ccccc2C(=O)Nc2ccccc2)c1,2.266969,diverse set
IMG21626,Oc1cnn(C2CCCCC2)c(=O)c1Cl,-1.356161,diverse set
IMG21625,Cc1ccc(C)c(/N=C\c2ccccc2O)c1,-2.045608,diverse set
IMG21715,OC(=O)c1ccc(Br)c(c1)S(=O)(=O)N1CCCC1,-0.819631,diverse set
IMG21628,CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1,1.123673,diverse set
IMG21714,Cn1ncc(Cl)c(Oc2ccc(cc2)C(C)(C)C)c1=O,0.110321,diverse set
IMG21627,Oc1nn(c2ccccc2)c(=O)c(Cl)c1Cl,-1.344315,diverse set
IMG21687,COc1ccc(cc1)N1C(=O)C(=C(N2CCOCC2)C1=O)Cl,-1.104049,diverse set
IMG21600,Clc1ccccc1Cn1c(=O)sc2ccccc12,1.158013,diverse set
IMG21686,O=C(Cc1ccccc1)Nc1ccccc1C(F)(F)F,-0.099193,diverse set
IMG21599,CCO\C(=N/Oc1cc(=O)oc2ccccc12)\C,2.195176,diverse set
IMG21685,Clc1ccc(SCc2ccc(cc2)[N+](=O)[O-])cc1,0.575896,diverse set
IMG21598,CC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],0.575896,diverse set
IMG21684,Cc1cc(C)cc(c1)NS(=O)(=O)c1cc(Cl)ccc1Cl,-0.233086,diverse set
IMG21597,O=C(Nc1ccncc1)C(=O)Nc1ccncc1,1.500942,diverse set
IMG21688,Clc1ccc(Cl)c(c1)S(=O)(=O)N1CCCC1,-0.220044,diverse set
IMG21601,COCCNS(=O)(=O)c1cc(Cl)ccc1Cl,0.20401,diverse set
IMG21657,Cc1ccc(cc1)C(=O)N(C)c1ccccc1,0.103381,diverse set
IMG21744,COc1ccc(cc1)CNC(=O)c1cccc(C)c1,1.119126,diverse set
IMG21745,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCC1,-1.175722,diverse set
IMG21732,Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],0.558187,diverse set
IMG21645,CC(=O)NC12CC3CC(C)(C1)CC(C3)(NC(=O)C)C2,-1.345751,diverse set
IMG21731,Cc1cc(C)c(cc1S(=O)(=O)N1CCCCCC1)S(=O)(=O)N1CCCCCC1,1.021967,diverse set
IMG21644,CNc1cnn(c2cccc(c2)C(F)(F)F)c(=O)c1Cl,0.343408,diverse set
IMG21730,Clc1ccc(Cl)c(c1)S(=O)(=O)N(C)c1ccccc1,0.31146,diverse set
IMG21643,CN(C)c1c(Cl)cnn(c2ccccc2)c1=O,-0.824896,diverse set
IMG21729,Cc1cc(C)cc(c1)NC(=O)c1ccc(Cl)cc1Cl,0.864023,diverse set
IMG21642,CC1CCCN(C1)C(=O)c1ccc(C)c(c1)[N+](=O)[O-],0.496445,diverse set
IMG21728,Fc1ccc(cc1)S(=O)(=O)Nc1ccccc1,-1.905374,diverse set
IMG21641,Cc1cccc(c1)C(=O)N(C)c1ccccc1,-0.293871,diverse set
IMG21469,COc1ccccc1CNC(=O)COc1ccc(Br)c(C)c1,-0.016871,diverse set
IMG21556,Cc1cc(Oc2ccccc2)nc(n1)c1ccccc1,0.416756,diverse set
IMG21613,O=C(\C=C1/c2ccccc2CC(C)(C)N/1C)c1ccccc1,-1.219994,diverse set
IMG21700,O=C(N/N=C\c1ccco1)c1ccncc1,1.266061,diverse set
IMG21701,Clc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)Nc1ccc(Cl)cc1,1.911835,diverse set
IMG21465,O=C(N/N=C/c1ccncc1)c1cc2ccccc2cc1O,-2.395717,diverse set
IMG21466,Fc1ccc(/C=N\NC(=O)c2ccccc2)cc1,-1.482875,diverse set
IMG21553,O/N=C/C(C)(C)\[N+](=C\c1ccc(F)cc1)\[O-],-0.13509,diverse set
IMG21749,Oc1ccc(/C=N\NC(=O)c2cc(nc3ccccc23)c2ccccc2)cc1,0.041161,diverse set
IMG21662,O=C(Cc1ccccc1)Nc1cc(C)cc(C)c1,-0.879698,diverse set
IMG21658,Brc1ccc(\C=N/c2cc(ccc2F)[N+](=O)[O-])s1,-0.026803,diverse set
IMG21746,Clc1ccc(cc1)\C=N/c1ccccc1C(=O)Nc1ccccc1,0.242419,diverse set
IMG21747,Fc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)C(=O)C,-1.424124,diverse set
IMG21660,CCc1cccc(C)c1NC(=O)Cc1ccccc1,0.061861,diverse set
IMG21748,CCN(c1ccccc1C)C(=O)c1ccc(Cl)cc1Cl,-0.271136,diverse set
IMG21661,OCCN1CCN(CC1)Cc1ccc(SC)cc1,1.059538,diverse set
IMG21423,O=C(NCc1ccccc1)c1cc(ccc1Cl)[N+](=O)[O-],-1.445662,diverse set
IMG21510,COc1ccc(cc1)c1nc2/C(=N\O)\CCCc2n1O,5.326886,diverse set
IMG21424,Cc1nc(N/N=C/c2ccccc2Cl)cc(n1)c1ccccc1,-1.13504,diverse set
IMG21511,Fc1ccc(/C=N\Nc2cc(C)nc(n2)c2ccccc2)cc1,-0.946584,diverse set
IMG21421,Brc1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc1,-1.649792,diverse set
IMG21508,OC(=O)C1[N+](=C(c2ccccc2)C(C)(C)N1O)[O-],-1.055829,diverse set
IMG21422,Clc1cccc(c1)C(=O)N/N=C/c1cccnc1,0.243257,diverse set
IMG21509,CC1=CC(O)(c2ccccc2)C(N2CCOCC2)N1O,0.365783,diverse set
IMG21425,COc1cccc(c1)C(=O)NNC(=O)c1cccc(Br)c1,-0.128628,diverse set
IMG21512,Fc1ccc(/C=N\Nc2nc(C)cc(O)n2)cc1,-0.430157,diverse set
IMG21416,CNc1cnn(c2ccccc2)c(=O)c1Cl,-0.599228,diverse set
IMG21417,Clc1cccc(c1)C(=O)N\N=C(\C)/c1cccs1,2.663263,diverse set
IMG21504,Clc1ccc(O)c(/C=N\c2nc3ccccc3[nH]2)c1,0.282623,diverse set
IMG21418,COc1cc(CCNC(=O)c2ccc(F)cc2)ccc1OC,-0.020461,diverse set
IMG21505,Brc1cnc(N/N=C/c2ccccc2F)nc1,2.659434,diverse set
IMG21419,O=C(N/N=C/c1ccccc1F)c1ccccc1,0.85469,diverse set
IMG21506,COc1cc(/C=N\Nc2nc(nc(C)c2C)c2ccccc2)ccc1OC,0.994326,diverse set
IMG21420,Oc1ccc(cc1)C(=O)N/N=C/c1cccs1,-0.104338,diverse set
IMG21507,Cc1nc(N/N=C/c2ccco2)nc(c1)c1ccccc1,-0.041161,diverse set
IMG21899,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,1.265265,diverse set
IMG21898,COc1ccc(cc1)CC(=O)N1CCc2ccccc2C1,0.653704,diverse set
IMG21811,Cc1ccc(cc1)C(=O)Nc1cc(Cl)cc(Cl)c1,0.184741,diverse set
IMG21804,Cn1n(c2ccccc2)c(=O)c(/N=C\c2ccccn2)c1C,1.512763,diverse set
IMG21891,COc1nn(c2ccccc2)c(=O)c(Cl)c1Cl,5.049923,diverse set
IMG21803,Clc1ccc(cc1)NS(=O)(=O)c1c(C)cc(C)cc1C,-1.162857,diverse set
IMG21890,CCCCc1ccc(s1)C(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O,1.265265,diverse set
IMG21802,Clc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(C)c1,0.227078,diverse set
IMG21889,Oc1ccc(\C=N/c2cc(C)ccc2C)c(O)c1,1.170112,diverse set
IMG21801,O=C(N/N=C/c1cccc(Cl)c1Cl)c1cccnc1,-0.684216,diverse set
IMG21943,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc(C)c(Cl)c1,0.52868,diverse set
IMG21805,CCSc1nc(O)cc(=O)n1c1ccc(OC)cc1,-0.466235,diverse set
IMG21892,CN1CCC(=NOc2ccc(cc2)[N+](=O)[O-])CC1,0.118564,diverse set
IMG21940,OCCN1CCN(CC1)Cc1ccc(Br)s1,0.028748,diverse set
IMG21852,Fc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1Cl,-0.052749,diverse set
IMG21939,COc1ccc(cc1)n1c(SCC(=O)Nc2cccc3ccccc23)nc(O)cc1=O,-1.192606,diverse set
IMG21851,CCn1c2ccc(cc2c2ccccc12)C(=O)C,-2.056454,diverse set
IMG21938,Brc1ccc2nc(\N=C/c3ccccc3O)sc2c1,-0.62807,diverse set
IMG21850,O=C1SCCC1NC(=O)c1ccccc1C,0.40037,diverse set
IMG22042,Oc1nc(SCC(=O)Nc2cccc3ccccc23)n(c(=O)c1)c1ccccc1,0.000368,diverse set
IMG21954,Cc1ccc(cc1)NCn1c(=O)sc2ccccc12,-1.7701,diverse set
IMG22041,OCC1CCCN(C1)Cc1ccc(F)cc1,-0.496202,diverse set
IMG22086,O=C(N1CCCCC1)c1cc2ccccc2s1,-0.676625,diverse set
IMG21998,O=C(N1CCN(CC1)c1ccccc1)c1ccc(cc1)C(=O)c1ccccc1,2.152533,diverse set
IMG22085,CN(CCc1ccccn1)Cc1cccc(c1)[N+](=O)[O-],-1.403176,diverse set
IMG21836,CSc1nnc(o1)c1ccccc1,1.085232,diverse set
IMG21923,[O-][N+](=O)[C-]([N+](=O)[O-])[S+](c1ccccc1)c1ccccc1,1.213541,diverse set
IMG21837,CCOC(=O)CNc1ccc(Cl)cc1C,-0.723782,diverse set
IMG21924,Oc1ccccc1Cn1c2ccccc2c2ccccc12,-0.636341,diverse set
IMG21834,COc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2O)cc1,0.98892,diverse set
IMG21835,Fc1ccc(cc1)S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1,-2.009468,diverse set
IMG21922,COc1cc(\C=N/c2cc(C)ccc2C)ccc1O,-1.066433,diverse set
IMG21838,O=C1N(c2ccc(Cl)c(Cl)c2)C(=O)C(=C1N1CCOCC1)Cl,-0.74794,diverse set
IMG21925,CCCOC(=O)c1ccc(cc1)NC(=O)c1cccc(C)c1,-0.163141,diverse set
IMG22113,C1CCN(CCCCOc2cccc3ccccc23)CC1,-0.274322,diverse set
IMG22026,COc1ccccc1OCCCCc1c(C)n[nH]c1C,0.0,diverse set
IMG22114,COc1ccccc1C(=O)NNC(=O)C1CCC=CC1,-0.568478,diverse set
IMG22027,Ic1ccc(OCCCN2CCCCC2)cc1,1.107886,diverse set
IMG22115,CN(C)N1C(=O)c2ccccc2C1=O,-1.018023,diverse set
IMG22028,CSCn1c(C)nc2ccccc12,0.006843,diverse set
IMG22116,O=c1c(Cl)c(oc2ccccc12)c1ccccc1,-1.636519,diverse set
IMG22029,Clc1ccc(c2ccc(/C=N\NC(=O)c3ccccc3)o2)c(Cl)c1,0.099486,diverse set
IMG22117,Cc1ccc(C)c(c1)NS(=O)(=O)c1cc(Cl)ccc1Cl,-0.155758,diverse set
IMG22030,O=C(NC(Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccco1,0.116039,diverse set
IMG21986,Clc1ccc(cc1)NC(=O)Nc1cccc(F)c1,0.332663,diverse set
IMG21982,Cl.C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1,-0.358329,diverse set
IMG22070,CCOC(=O)c1ccc(cc1)NC(=O)\C=C/c1ccc2OCOc2c1,-1.041797,diverse set
IMG21983,CCCC(=O)NC(N(C)Cc1ccccc1)C(Cl)(Cl)Cl,0.174604,diverse set
IMG22071,Clc1ccc(cc1)\C=C/C(=O)Nc1cccc(Cl)c1C,-0.226446,diverse set
IMG21984,Brc1ccccc1OCCCCN1CCCCC1,-1.271411,diverse set
IMG22072,Cc1cccc(c1)NC(=O)c1cccc(c1)C(=O)Nc1cccc(C)c1,-1.189914,diverse set
IMG21942,[Na+].[O-]C(=O)CC(=O)NC12CC3CC(CC(C3)C2)C1,1.182016,diverse set
IMG21855,COc1ccc(Br)cc1CN(C)CCc1ccccn1,-0.666835,diverse set
IMG21887,O=C(NC1CCCC1)c1ccc(C)c(c1)[N+](=O)[O-],-0.043387,diverse set
IMG21800,CCOC(=O)N\N=C(\C)/c1ccc2ccccc2c1,2.707388,diverse set
IMG21888,O=C(NC(c1ccccc1)c1ccccc1)c1cccnc1,1.373108,diverse set
IMG21810,CN(c1ccccc1)C(=O)c1ccc(cc1)[N+](=O)[O-],0.678041,diverse set
IMG21897,COc1ccc(cc1)S(=O)(=O)Nc1ccccc1I,-1.203625,diverse set
IMG21809,Fc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)c1ccccc1,-1.408343,diverse set
IMG21896,Clc1ccc(Cl)c(c1)S(=O)(=O)N1CCCCC1C,-0.384574,diverse set
IMG21808,CN(CCc1ccccn1)Cc1ccc(cc1)[N+](=O)[O-],-1.156014,diverse set
IMG21895,Clc1ccc2n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2c1,-1.260955,diverse set
IMG21807,OCCN1CCN(CC1)Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-1.434859,diverse set
IMG21894,COc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1,-0.121466,diverse set
IMG21806,COc1cc2CC(C)(C)N=Cc2cc1OC,-0.127942,diverse set
IMG21893,Cc1cccc(c1)C(=O)N1CCc2ccccc2C1,-0.632245,diverse set
IMG21853,O=C(Nc1cc(ccc1Cl)C(F)(F)F)c1ccc(o1)[N+](=O)[O-],0.959819,diverse set
IMG21966,Brc1ccc(O)c(/C=N\c2cc(ccc2F)[N+](=O)[O-])c1,0.085354,diverse set
IMG22054,Fc1ccc(cc1/N=C\c1ccc2ccccc2c1)[N+](=O)[O-],-0.24514,diverse set
IMG21967,COc1ccc(cc1)S(=O)(=O)Nc1cccc(Cl)c1C,-1.073183,diverse set
IMG22055,NNC(=O)c1cc(nc2ccccc12)c1ccc(C)s1,-0.149987,diverse set
IMG21968,C=CCn1c(SC)nc(O)c(CC)c1=O,-0.048316,diverse set
IMG22056,COc1cc(/C=N\N=C2/SCC(=O)N/2)ccc1OC,-0.849963,diverse set
IMG21969,OCn1c2ccc(I)cc2c2cc(I)ccc12,0.097511,diverse set
IMG22057,S=C1S/C(=C\c2ccccc2F)/C(=O)N1C1CCS(=O)(=O)C1,-1.64166,diverse set
IMG21970,CCOC(=O)C(=C(Nc1ccccc1)Nc1ccccc1)C(=O)C,0.188344,diverse set
IMG21854,Oc1c(Cl)cnn(c2ccccc2)c1=O,-0.518506,diverse set
IMG21941,COc1ccc(cc1)S(=O)(=O)Nc1ccccc1CC,-1.250266,diverse set
IMG22089,S=C1S/C(=C/c2ccccc2Cl)/C(=O)N1N,-0.767952,diverse set
IMG22002,O=c1sc2ccccc2n1COc1ccccc1,0.179523,diverse set
IMG22088,Nc1ccc(cc1)S(=O)(=O)N1CCCCC1,-0.642929,diverse set
IMG22001,COc1ccc(cc1)S(=O)(=O)N1CCN(C)CC1,-0.311276,diverse set
IMG22087,Oc1ccc2ccccc2c1/C=N\c1ccc(cc1)OC(F)(F)F,0.296834,diverse set
IMG22000,Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1,-1.106163,diverse set
IMG21999,Fc1ccc(cc1\N=C/c1ccccc1Cl)[N+](=O)[O-],-0.062616,diverse set
IMG22090,Clc1ccc(OCCCCN2CCCCC2)cc1,3.499939,diverse set
IMG21937,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(I)cc1C,-0.563896,diverse set
IMG21794,COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F,-1.048335,diverse set
IMG21881,Ic1ccc(cc1)NS(=O)(=O)c1cc(Cl)ccc1Cl,-0.003574,diverse set
IMG21792,Brc1ccc(cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl,-0.25008,diverse set
IMG21879,Cc1cccc(c1)NS(=O)(=O)c1c(C)cc(C)cc1C,1.258118,diverse set
IMG21793,CCN(C(=O)c1ccc(Br)cc1)c1ccccc1C,-0.794196,diverse set
IMG21880,COc1ccc(cc1)S(=O)(=O)Nc1ccc(C)c(C)c1,0.443151,diverse set
IMG21790,CCCCCC(=O)N/N=C/c1cccc(OC)c1O,-0.806354,diverse set
IMG21791,O=Cc1c(c2ccccc2)n(OC)c2ccccc12,0.679893,diverse set
IMG21878,Oc1ccc(cc1)\C=N/c1cc(C)ccc1C,0.817993,diverse set
IMG22062,COc1ccc(O)c(/C=N\c2noc(C)c2)c1,-0.204074,diverse set
IMG21975,Cc1ccc(cc1)C(=O)NCCc1ccccc1,1.21763,diverse set
IMG22059,[O-][N+](=O)c1ccccc1OCCCN1CCCCC1,-1.191746,diverse set
IMG21972,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCC1,-0.89527,diverse set
IMG22058,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1c(C)cccc1C,-0.782601,diverse set
IMG21971,Clc1ccc(OCCCCCN2CCOCC2)cc1,0.871609,diverse set
IMG22061,COc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F,-1.569844,diverse set
IMG21974,O=C(\C=C/c1ccc2OCOc2c1)Nc1cccc(c1)C(=O)C,3.385899,diverse set
IMG22060,Fc1ccc(cc1)NC(=O)Cc1ccc(F)cc1F,0.313549,diverse set
IMG21973,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccc(Cl)cc1,2.258341,diverse set
IMG22103,O=C(COc1cc(C)c(Cl)c(C)c1)Nc1cccc(Cl)c1C,-0.685565,diverse set
IMG22016,CN(Cc1ccccc1)C(=O)Nc1ccccc1,0.645826,diverse set
IMG22102,COc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,0.183543,diverse set
IMG22015,O=C(NC(Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccs1,-0.807031,diverse set
IMG22105,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc(C)c(C)c1,-0.028748,diverse set
IMG22018,CC(=O)NN1C(=S)S/C(=C/c2cccc(Br)c2)/C1=O,0.097389,diverse set
IMG22104,O=C(\C=C/c1ccc2OCOc2c1)NC1CCCCC1,1.969636,diverse set
IMG22017,CCOC(=O)c1sc(/N=C\N(C)C)c(C(=O)OCC)c1C,1.269643,diverse set
IMG22106,O=C(NCC1CCCO1)c1ccccc1[N+](=O)[O-],-0.732808,diverse set
IMG22031,COc1ccccc1N1CCN(CC1)S(=O)(=O)c1ccc(F)cc1,-1.527167,diverse set
IMG22118,Cc1cccc(c1)n1ncc(Cl)c(Cl)c1=O,2.046543,diverse set
IMG22119,CCOc1cccc(/C=N\n2cnnc2)c1O,-0.101672,diverse set
IMG21987,O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C)cc(C)c1,3.174092,diverse set
IMG22075,OCCN1CCN(CC1)Cc1ccc(F)cc1,-0.230019,diverse set
IMG21824,COc1cnn(c2ccccc2)c(=O)c1N(C)C,-0.396896,diverse set
IMG21911,Cc1ccc(C)c(\N=C/c2c(C)[nH]c3ccccc23)c1,-0.258796,diverse set
IMG21823,O=C(N/N=C1/CCc2ccccc\12)c1cccnc1,1.336595,diverse set
IMG21826,NNC(=O)c1cc(nc2ccccc12)C12CC3CC(CC(C3)C2)C1,-0.376107,diverse set
IMG21913,O=c1c(Cl)c(cnn1c1ccccc1)NC1CCCCC1,0.056306,diverse set
IMG21825,CC(=O)NC\C(=N/NC(=O)c1ccccc1Cl)\C,-0.061972,diverse set
IMG21912,Clc1cc(Cl)c(Cl)cc1NC(=O)c1cccs1,1.561216,diverse set
IMG21827,Fc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl,-0.630246,diverse set
IMG21914,CC(=O)Nc1ccc(cc1)/N=C\c1ccc(Br)cc1,0.184534,diverse set
IMG21839,Clc1ccc(cc1)S(=O)(=O)Nc1cc(C)cc(C)c1,0.395288,diverse set
IMG21926,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1cc(ccc1Cl)C(F)(F)F,0.9259,diverse set
IMG21840,Brc1ccc(cc1)CSc1nnc(o1)c1ccccc1,0.92822,diverse set
IMG21927,O=C(COc1ccc(Cl)cc1C)Oc1nn(C)c(=O)c(Cl)c1Cl,0.286773,diverse set
IMG21841,Clc1ccc(cc1)n1ncc(Cl)c(Cl)c1=O,1.092075,diverse set
IMG21928,CCc1ccc(cc1)NS(=O)(=O)c1ccc(OC)cc1,-1.772642,diverse set
IMG21842,Brc1ccc(cc1)C(=O)Nc1cc(Cl)cc(Cl)c1,0.149802,diverse set
IMG21929,COc1cc(C)c(CN(C)CCc2ccc(OC)c(OC)c2)cc1C,0.94359,diverse set
IMG21843,Cc1cc(/N=C\c2ccc(Cl)c(c2)[N+](=O)[O-])c(O)c(C)c1,-1.558504,diverse set
IMG21930,CSc1ccccc1/N=C\c1cc(ccc1O)[N+](=O)[O-],-1.48533,diverse set
IMG21799,Cc1ccc(/N=C\c2cccc(c2)[N+](=O)[O-])c(C)c1,-1.168956,diverse set
IMG21886,Cc1cc(C)n2nc(nc2n1)C(=O)N/N=C/c1ccccc1F,-0.060866,diverse set
IMG21795,Brc1ccc(cc1)C(=O)Nc1ccc(C)c(C)c1,1.359789,diverse set
IMG21882,CCCCOC(=O)c1ccc(\N=C/c2ccc(cc2)N(C)C)cc1,-0.754383,diverse set
IMG21796,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccccc1I,-1.097034,diverse set
IMG21883,Cc1cc(C)c(c(C)c1)S(=O)(=O)N(C)c1ccccc1,0.101368,diverse set
IMG21797,CCSc1cnn(c2ccccc2)c(=O)c1Cl,-1.048171,diverse set
IMG21884,COc1ccccc1N1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl,-0.003206,diverse set
IMG21798,Cl.CN1CC(C)\C(=N\OC(=O)c2cccc(C)c2)\CC1C,-1.415491,diverse set
IMG21885,Fc1ccc(cc1)S(=O)(=O)Nc1ccccc1I,0.068242,diverse set
IMG21819,COCCCNC(=O)c1cccs1,0.098163,diverse set
IMG21906,Cc1onc(\N=C/c2cc(Cl)cc(Br)c2O)c1,0.683166,diverse set
IMG21820,COc1ccc2c(coc2c1)OC(=O)C,-1.649044,diverse set
IMG21907,Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cccc(Cl)c1,-1.430209,diverse set
IMG21921,CSc1cnn(c2ccccc2)c(=O)c1SC,1.216244,diverse set
IMG21920,COc1ccccc1c1nnc(SC)o1,0.719674,diverse set
IMG21833,[O-][N+](=O)c1ccccc1S(=O)(=O)N1CCN(CC1)c1ccccc1,-0.554223,diverse set
IMG21904,OCCN1CCN(CC1)Cc1ccc(Br)cc1,-0.987937,diverse set
IMG22046,O=C(NNC(=O)C)COc1ccc(cc1)C(C)(C)CC(C)(C)C,-1.49204,diverse set
IMG21959,COc1ccc(cc1)N1C(=O)C2CC=CCC2C1=O,1.48787,diverse set
IMG22045,NC(=O)\C=C/c1cccc(c1)[N+](=O)[O-],-1.160306,diverse set
IMG21958,O=C(NC1CCCC1)c1ccc(Cl)c(c1)[N+](=O)[O-],-0.787785,diverse set
IMG22044,COc1ccc(cc1)C(=O)N1CCCc2ccccc12,-0.000368,diverse set
IMG21957,Fc1ccc(cc1)NS(=O)(=O)c1c(C)cc(C)cc1C,0.791247,diverse set
IMG22043,Fc1ccc(cc1\N=C/c1ccccc1O)[N+](=O)[O-],-1.015446,diverse set
IMG21956,COc1ccc(cc1)CN1CC(C)OC(C)C1,0.456323,diverse set
IMG21955,Clc1cccc(\C=N/c2cc(ccc2F)[N+](=O)[O-])c1,0.004992,diverse set
IMG22064,COc1ccc(cc1)S(=O)(=O)Nc1ccc(I)cc1,-0.379968,diverse set
IMG21976,Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCCc2ccccc12,0.149377,diverse set
IMG22063,O=CNC12CC3CC(C1)CC(C)(C3)C2,0.043387,diverse set
IMG22108,Brc1ccc(O)c(/C=N\c2noc(C)c2)c1,0.931147,diverse set
IMG22020,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1/N=C\c1ccccc1,-0.149377,diverse set
IMG22107,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1cccc(Cl)c1Cl,0.434577,diverse set
IMG21877,COc1c(Cl)cnn(c2cccc(C)c2)c1=O,-0.512626,diverse set
IMG21876,c1ccc(cc1)COCn1c2ccccc2c2ccccc12,-0.434243,diverse set
IMG21789,Clc1cccc(c1)Cn1c(=O)sc2ccccc12,-1.018197,diverse set
IMG22079,Cc1ccc2nc(sc2c1)c1ccc(cc1)NC(=O)C(C)C,-2.62826,diverse set
IMG21992,Cc1cc(OCCCCN2CCCCC2)c(C)c(C)c1,-1.028237,diverse set
IMG22077,Cn1n(c2ccccc2)c(=O)c(/N=C\c2ccc[nH]2)c1C,-1.021597,diverse set
IMG21990,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1Cl,0.0,diverse set
IMG22078,O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccs1,-1.031629,diverse set
IMG21991,COCCC(=O)NC12CC3CC(CC(C3)C2)C1,-1.464042,diverse set
IMG21988,Clc1ccc(cc1)\C=N/c1cc(ccc1F)[N+](=O)[O-],-1.131227,diverse set
IMG22076,Clc1ccc(/C=N\c2ccc(cc2)OC(F)(F)F)c(Cl)c1,-0.656787,diverse set
IMG21989,Oc1ccccc1/C=N\NC(=O)c1ccccc1Cl,0.35502,diverse set
IMG22095,Cl.OCCNc1ncccc1C(=O)Nc1cccc(c1)C(F)(F)F,1.027844,diverse set
IMG22008,NNC(=O)COc1cc(C)c(Cl)c(C)c1,-0.425218,diverse set
IMG22093,O=C(\C=C/c1ccccc1Cl)NC(C)c1ccccc1,0.050588,diverse set
IMG22006,CCC1=NC(c2ccccc2Cl)N(O)C1(C)C,-1.454339,diverse set
IMG22094,NNC(=O)CNC(=O)COc1ccccc1,0.581998,diverse set
IMG22007,[O-][N+](=O)c1ccc(OCCCN2CCCCC2)cc1,-1.591678,diverse set
IMG22091,CCN(CC)CCCCOc1ccc(cc1)C(C)(C)C,-0.355617,diverse set
IMG22004,CCc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1,-1.231201,diverse set
IMG22092,Cc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cccc(C)c1,-0.649772,diverse set
IMG22005,Clc1ccc(cc1)NC(=O)c1c(C)onc1c1ccccc1Cl,0.336647,diverse set
IMG22069,CCOc1ccc(cc1)c1nc[nH]c1[N+](=O)[O-],-0.172689,diverse set
IMG22109,Oc1ccc(cc1)\C=N/c1ccc(cc1)OC(F)(F)F,-0.771777,diverse set
IMG22022,COc1ccc(cc1)S(=O)(=O)Nc1ccc(I)cc1C,-0.794887,diverse set
IMG22021,Fc1ccc(cc1/N=C\c1ccc(Cl)c(c1)[N+](=O)[O-])[N+](=O)[O-],-0.786256,diverse set
IMG22111,O=C(\C=C/c1ccc2OCOc2c1)Nc1cccc(c1)C(F)(F)F,0.233268,diverse set
IMG22024,CCCOC(=O)c1ccc(cc1)NC(=O)c1ccc(Br)cc1,1.180743,diverse set
IMG22110,CCOc1ccc(cc1)NC(=O)Nc1cccc2ccccc12,1.163225,diverse set
IMG22023,[O-][N+](=O)c1ccccc1C(=O)N1CCc2ccccc2C1,0.0,diverse set
IMG21931,CCOC(=O)Cn1c(=O)sc2ccccc12,-2.272785,diverse set
IMG22112,CCc1c(O)nc(SCC(=O)c2ccccc2)n(c2ccccc2C)c1=O,-0.9034,diverse set
IMG22025,Brc1cccc(c1)\C=C1\SC(=S)N(NC(=O)c2cccc(c2)[N+](=O)[O-])C/1=O,0.006679,diverse set
IMG21844,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccccc1C(F)(F)F,-2.051804,diverse set
IMG21932,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl,-1.891206,diverse set
IMG21985,Clc1ccc(OCCCC(=O)N(C)C2CCCCC2)c(Cl)c1,-0.488824,diverse set
IMG21829,O=C(NN=C(C)C)CNc1ccc(Cl)cc1Br,-0.448964,diverse set
IMG21916,COc1ccc(cc1)CC(=O)NC(c1ccccc1)c1ccccc1,0.059494,diverse set
IMG21828,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1cccc(Cl)c1Cl,1.777878,diverse set
IMG21915,O=C(NC1CCN(CC1)Cc1ccccc1)c1ccccc1,1.618546,diverse set
IMG21831,COc1ccc(cc1)S(=O)(=O)N1CCCc2ccccc12,-0.882411,diverse set
IMG21918,CC(=O)Nc1ccc(cc1)CN1CCN(CC1)c1ccc(cc1)C(=O)C,-0.433594,diverse set
IMG22048,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccc2OCOc2c1,4.707404,diverse set
IMG21917,Clc1cccc(c1)N1CCN(CC1)S(=O)(=O)c1c(C)cc(C)cc1C,0.414883,diverse set
IMG21909,Clc1ccc(cc1)N1C(=O)C(=C(N(C)C)C1=O)Cl,1.217938,diverse set
IMG21822,Fc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-],2.013872,diverse set
IMG21832,Clc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl,-0.520886,diverse set
IMG22051,NNC(=O)CSc1nc2ccccc2s1,1.325433,diverse set
IMG21964,O=C(Nc1ccc2OCOc2c1)c1ccccc1Cl,2.517155,diverse set
IMG21783,Cc1ccc2n(Cc3ccccc3)c(=O)n(Cc3ccccc3)c2c1,-0.864238,diverse set
IMG21870,COc1cnn(c2ccc(cc2)[N+](=O)[O-])c(=O)c1Cl,-0.969383,diverse set
IMG21780,O=c1sc2ccccc2n1CN1CCCC1,-0.860869,diverse set
IMG21867,Cc1ccc(C)c(c1)NC(=O)c1ccc(cc1)c1ccccc1,0.542128,diverse set
IMG21779,CCOC(=O)N/N=C/c1cccc(OC)c1O,-0.047304,diverse set
IMG21782,COc1cccc2c(coc12)OC(=O)C,-0.380118,diverse set
IMG21869,CC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],0.167286,diverse set
IMG21868,O=C(NC(c1ccccc1)c1ccccc1)c1cccs1,0.407299,diverse set
IMG21865,Clc1ccc(NC(=O)c2cccs2)c(c1)[N+](=O)[O-],-1.421174,diverse set
IMG21778,COc1ccccc1NS(=O)(=O)c1ccc(F)cc1,-0.395259,diverse set
IMG21866,O=C(NC12CC3CC(CC(C3)C2)C1)c1cccnc1,-0.004679,diverse set
IMG21788,Oc1cc(=O)n(c2ccccc2)c(S)n1,0.280038,diverse set
IMG21875,COc1cnn(c2ccccc2)c(=O)c1Cl,-0.10675,diverse set
IMG21785,CCCCC(=O)NC(=O)c1ccccc1O,-1.027928,diverse set
IMG21784,O=C(NC1CCCCCC1)Nc1ccccc1,2.118839,diverse set
IMG21871,O=C(NCc1ccccn1)c1ccccc1Cl,1.154573,diverse set
IMG21787,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N/C(C)(C)C,0.033503,diverse set
IMG21786,Brc1ccc(O)c(/C=N\c2sc3cc(Br)ccc3n2)c1,1.205758,diverse set
IMG21873,Cc1ccc(cc1)S(=O)(=O)NCCCn1cncc1,-1.198996,diverse set
IMG21816,SCCn1\c(=N\O)\sc2ccccc12,0.672952,diverse set
IMG21903,COc1ccc(cc1)CNC(=O)c1ccc(C)cc1,-0.007146,diverse set
IMG21812,Fc1ccc(cc1)C(=O)N/N=C/c1cccc(Cl)c1Cl,-0.004992,diverse set
IMG21813,[Br-].O=C(NC1CCCCC1)C[n+]1csc2ccccc12,0.56133,diverse set
IMG21900,COc1cc(\C=N/c2cc(C)ccc2C)cc(OC)c1OC,-1.255411,diverse set
IMG21814,COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1cccc(Cl)c1,-0.598624,diverse set
IMG21901,NC(=S)N\N=C\CCn1c(=S)sc2ccccc12,-0.585305,diverse set
IMG21815,Ic1ccc(NC(=O)c2cccs2)c(C)c1,-0.567788,diverse set
IMG21902,CN(c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-],-0.480347,diverse set
IMG22049,NNc1nc(cc(n1)c1ccccc1)c1ccc(C)cc1,0.003206,diverse set
IMG21962,Brc1ccc(OCCCCCN2CCOCC2)cc1,-0.006843,diverse set
IMG22050,CC/C(=N\NC(=O)c1ccccc1Cl)/Cc1ccccc1,-0.615291,diverse set
IMG21963,O=C(NN=C1CCCCCCC1)c1cccnc1,-0.489154,diverse set
IMG21849,Clc1ccc2[nH]c(C(=O)NN=C3CCCC3)c(c3ccccc3)c2c1,2.936843,diverse set
IMG21936,O/N=C/c1c(CC)cc(CC)c(/C=N\O)c1CC,0.186914,diverse set
IMG21848,[O-][N+](=O)c1ccc(\C=N/c2cccc(c2)C(F)(F)F)cc1,-0.373728,diverse set
IMG21935,Brc1ccc2n(C(=O)C)c3ccccc3c2c1,-0.056306,diverse set
IMG21847,Clc1ccc(cc1)S(=O)(=O)NCC1CCCO1,1.320295,diverse set
IMG21934,Cn1c2ncn(C)c2c(=O)n(Cc2ccccc2)c1=O,-0.391245,diverse set
IMG21846,O=C(NC1CCCCCC1)Cc1ccccc1,-0.624498,diverse set
IMG21933,Cc1ccc(C)c(/N=C\c2cc(Br)ccc2O)c1,0.663508,diverse set
IMG21845,Clc1ccc(cc1)/C(=N\NC(=O)c1cccnc1)\C,0.074077,diverse set
IMG21960,Fc1ccccc1OCCCN1CCOCC1,-0.58864,diverse set
IMG21830,O=C(c1ccc(o1)[N+](=O)[O-])N(C)c1ccccc1,-0.28511,diverse set
IMG21961,Clc1ccc(Cl)c(c1)c1ccc(/C=N\NC(=O)c2ccccc2)o1,-0.630661,diverse set
IMG21910,CCOc1cccc(/C=N\c2noc(C)c2)c1O,-0.355324,diverse set
IMG21919,COc1cnn(c2cccc(Cl)c2)c(=O)c1Cl,-0.907674,diverse set
IMG22033,Clc1ccc(O)c(/C=N\c2noc(C)c2)c1,0.000368,diverse set
IMG21946,Oc1ccc(/C=N\NC(=O)c2snnc2C)cc1,-1.162857,diverse set
IMG22034,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccc(I)cc1,-0.469627,diverse set
IMG21947,Brc1ccc(\N=C/c2ccccc2O)nc1,1.282782,diverse set
IMG21944,Cc1ccc(cc1)\C=N/c1cc(ccc1F)[N+](=O)[O-],-0.454235,diverse set
IMG22032,Fc1ccc(cc1\N=C/c1cc(ccc1Cl)[N+](=O)[O-])[N+](=O)[O-],-1.589663,diverse set
IMG21945,COc1ccc(cc1)N1C(=O)C(=C(N(C)C)C1=O)Cl,-1.612772,diverse set
IMG22035,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl,0.003574,diverse set
IMG21948,O=C(COc1ccc(Br)cc1)NNC(=O)c1ccccc1Cl,0.338699,diverse set
IMG22068,O=C(/C=C\c1ccc(Cl)cc1)Nc1ccc(C)c(C)c1,0.808102,diverse set
IMG21981,Cc1ccc(OCCCN2CCCCC2)c(C)c1,-0.006679,diverse set
IMG22065,Clc1cccc(/C=N\c2ccc(cc2)OC(F)(F)F)c1Cl,-1.015116,diverse set
IMG21978,O=C(Nc1ccccc1C(F)(F)F)c1cccs1,1.836541,diverse set
IMG21977,CSc1ccc(cc1)\C=N/c1cc(ccc1F)[N+](=O)[O-],0.810256,diverse set
IMG22067,Cl.OC(COc1ccc(C)c(C)c1)CN1CCOCC1,0.909855,diverse set
IMG21980,Fc1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1,-0.097511,diverse set
IMG22066,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)cc1,-0.460001,diverse set
IMG21979,COc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(Cl)c1,0.101634,diverse set
IMG22039,CN1CCN(CC1)S(=O)(=O)c1c(C)cc(C)cc1C,0.880323,diverse set
IMG21952,O=C(NCCc1ccccc1)\C=C/c1ccccc1Cl,-1.063372,diverse set
IMG22038,O=C(\C=C/c1ccc2OCOc2c1)Nc1cccc(C)c1,4.603567,diverse set
IMG21951,CCCC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,-1.615976,diverse set
IMG22037,COc1cc(C(=O)OC)c(Cl)cc1NC(=S)NC(=O)c1ccc(F)cc1,-0.006476,diverse set
IMG21950,Cc1ccccc1C(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,-0.054972,diverse set
IMG22036,COc1ccc(cc1)NC(=O)Nc1ccc(F)cc1,0.172689,diverse set
IMG21949,C(CCN1CCCC1)COc1ccc2ccccc2c1,-0.472914,diverse set
IMG22040,Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccccc1I,0.291253,diverse set
IMG21953,O=C(N/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1,-1.161809,diverse set
IMG22009,Clc1ccc(Cl)c(c1)NS(=O)(=O)c1c(C)cc(C)cc1C,0.691351,diverse set
IMG22096,Clc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)c1ccccc1,-0.564546,diverse set
IMG22097,COc1cnn(c(=O)c1O)C(C)(C)C,0.96694,diverse set
IMG22084,Cc1cccc(c1)C(=O)Nc1ccc(C)c(Cl)c1,3.638933,diverse set
IMG21997,COc1cc(ccc1OC)C1N=C(CC)C(C)(C)N1O,-0.918877,diverse set
IMG22083,Fc1ccc(cc1)S(=O)(=O)NCCc1ccccc1,0.203331,diverse set
IMG21996,NNc1nc(cc(n1)c1ccccc1)c1ccc(Br)cc1,0.329467,diverse set
IMG22082,Clc1ccc(cc1)NC(=O)Nc1cccc(c1)C(F)(F)F,-1.018023,diverse set
IMG21995,CCOc1ccc(cc1)NC(=O)NC1CCCCC1,0.696787,diverse set
IMG22081,CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12,0.006476,diverse set
IMG21994,CCCCOc1ccc(cc1)c1ncc(N)cn1,3.522689,diverse set
IMG22080,O=C(COc1ccc(cc1)[N+](=O)[O-])NCc1ccco1,0.645603,diverse set
IMG21993,COc1cccc2C3Oc4ccccc4C(Oc12)C3C,0.0,diverse set
IMG21821,O=C1SCCC1NC(=O)c1ccccc1Br,0.667322,diverse set
IMG21908,Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cccs1,0.855487,diverse set
IMG21965,COc1ccc(cc1)NC(=O)CSc1nc(O)c(CC)c(=O)n1c1ccccc1C,-1.425864,diverse set
IMG22052,COc1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C,-1.071891,diverse set
IMG22053,O=C(NC1CCCC1)c1ccccc1Br,-0.000368,diverse set
IMG21817,CCN(C(=O)c1ccc(cc1Cl)[N+](=O)[O-])c1ccccc1C,-0.828605,diverse set
IMG21818,CCc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,-1.100607,diverse set
IMG21905,CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],1.592674,diverse set
IMG22101,Cc1[nH]nc(C)c1CCCCOc1ccc(cc1)[N+](=O)[O-],-0.790507,diverse set
IMG22014,CCN(CC)CCCOc1cc(C)cc(C)c1C,1.729441,diverse set
IMG22010,Clc1cc(/C=N\c2cc(ccc2F)[N+](=O)[O-])c(O)c(Cl)c1,-0.443381,diverse set
IMG22098,O=C1c2ccccc2C(=O)N1c1ccc(cc1)OC(F)(F)F,1.180966,diverse set
IMG22099,O=C(N/N=C/c1ccc(o1)c1cccc(c1)[N+](=O)[O-])c1ccccc1,-0.103769,diverse set
IMG22012,CCC(Cc1cccc(O)c1)C(=O)O,-0.232078,diverse set
IMG22100,O=C(NC(NC1CCCCC1)C(Cl)(Cl)Cl)c1cccs1,-1.148717,diverse set
IMG22013,Ic1ccc(cc1)NS(=O)(=O)c1c(C)cc(C)cc1C,0.833674,diverse set
IMG21775,OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCCC1,-1.391043,diverse set
IMG21862,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])c1ccccc1Cl,-0.69105,diverse set
IMG21776,O=C(N/N=C/c1ccccc1Br)c1ccccc1O,-0.033503,diverse set
IMG21863,Brc1ccc(cc1)C(=O)Nc1ccc(I)cc1C,1.68021,diverse set
IMG21773,CN1CCN(CC1)S(=O)(=O)c1ccc(F)cc1,-0.477961,diverse set
IMG21860,Ic1ccc(NC(=O)Cc2ccccc2)c(C)c1,-0.407312,diverse set
IMG21774,[O-][N+](=O)c1ccccc1S(=O)(=O)NC1CCCCCC1,0.054972,diverse set
IMG21861,CC(C)N(Cc1ccccc1)C(=O)c1ccc(cc1Cl)[N+](=O)[O-],-1.27642,diverse set
IMG21777,CC(=O)N(C(=O)C)c1c(=O)oc2ccccc2c1N1CCOCC1,-0.361922,diverse set
IMG21864,OCCN1CCN(CC1)Cc1ccc(Cl)cc1,0.516187,diverse set
IMG21768,CCOC(=O)N/N=C/c1ccc(O)c(OCC)c1,1.150587,diverse set
IMG21769,Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1,0.222031,diverse set
IMG21856,Cc1ccc(C)c(/N=C\c2ccc(cc2)[N+](=O)[O-])c1,0.24514,diverse set
IMG21770,Brc1ccc(cc1)N1C(=O)C(=C(N(C)C)C1=O)Cl,1.246898,diverse set
IMG21857,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1,-0.464642,diverse set
IMG21771,Clc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c(Cl)c1,1.392725,diverse set
IMG21858,COc1cnn(c2cccc(C)c2)c(=O)c1Cl,1.940129,diverse set
IMG21772,[O-][N+](=O)c1ccccc1/C=N\c1nc2ccccc2n1C,-0.931245,diverse set
IMG21859,c1ccc(cc1)CSc1nnc(o1)c1ccccc1,0.573479,diverse set
IMG22251,Clc1ccc(cc1)\C=C/C(=O)N1CCOCC1,2.169736,diverse set
IMG22250,CCC(=O)NC(Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl,0.068107,diverse set
IMG22163,Fc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(F)cc1,-0.686452,diverse set
IMG22156,COc1nc(NC(C)C)nc(NC(C)C)n1,-1.130818,diverse set
IMG22243,CCOC(=O)/C(=N\Nc1ccc(Cl)c(Cl)c1)\C(=O)C,-0.787916,diverse set
IMG22155,COc1cnn(Cc2ccccc2)c(=O)c1Cl,0.440216,diverse set
IMG22242,CCCCCCSc1nc(O)cc(=O)n1CC=C,-0.358235,diverse set
IMG22154,Cc1ccc(cc1)C(=O)Nc1ccc(I)cc1,6.476985,diverse set
IMG22241,Clc1ccc(NC(=O)c2ccc(cc2)c2ccccc2)c(Cl)c1,1.018171,diverse set
IMG22153,CSc1ccc(/C=N\c2ccc(cc2)OC(F)(F)F)cc1,-0.042693,diverse set
IMG22295,O=C(COc1cc(C)c(Cl)c(C)c1)Nc1ccc(C)cc1Br,0.074266,diverse set
IMG22157,CCC(C)Sc1nc(O)cc(=O)n1c1ccccc1,-0.01449,diverse set
IMG22244,O=C(NC(N(C)Cc1ccccc1)C(Cl)(Cl)Cl)c1ccccc1,-0.985398,diverse set
IMG22292,O=C(\C=C/C(=O)O)NNC(=O)c1ccccc1,1.760153,diverse set
IMG22204,Cl.CCCOc1ccc(cc1)C(=O)ON=C1C(C)CN(C)CC1C,-1.0407,diverse set
IMG22291,Brc1ccc(cc1)c1nc(nc(c1)c1ccccc1)N(C)N,-0.330422,diverse set
IMG22203,O=C(NCCc1ccccc1)c1ccccc1C,3.977217,diverse set
IMG22290,Clc1ccc(cc1)c1ccc(/C=N\NC(=O)c2ccccc2O)o1,-2.310423,diverse set
IMG22202,Clc1cccc(c1)n1ncc(Cl)c(Cl)c1=O,5.348857,diverse set
IMG22394,O=C(Nc1ccccc1)c1ccccc1\N=C/c1ccccc1O,0.961896,diverse set
IMG22306,C=CCn1c(=O)sc2cc(ccc12)[N+](=O)[O-],-1.628736,diverse set
IMG22393,CCCCCC(=O)N/N=C(\C)/c1ccc(OC)cc1,1.117495,diverse set
IMG22438,Cc1ccc(C)c(\N=C/c2c[nH]c3ccccc23)c1,-1.372224,diverse set
IMG22350,Cc1ccc(cc1)\C=C1\OC(=O)c2ccccc/12,1.746603,diverse set
IMG22437,C1Oc2ccc(\C=N/c3cnc4ccccc4c3)cc2O1,-0.287178,diverse set
IMG22188,CSc1ccc(cc1)CN(C)CCc1ccccn1,0.453442,diverse set
IMG22275,CCOC(=O)CSc1nc2cc(C)ccc2[nH]1,1.513884,diverse set
IMG22189,COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(C)CC,1.006857,diverse set
IMG22276,NNC(=O)c1cc(nc2ccc(Br)cc12)c1ccco1,0.553091,diverse set
IMG22186,Clc1ccc(\N=C/c2ccccc2[N+](=O)[O-])c(Cl)c1,-0.162245,diverse set
IMG22187,Fc1ccc(cc1)S(=O)(=O)Nc1ccc(I)cc1,1.444643,diverse set
IMG22274,Clc1ccc(/N=C\c2cc3OCOc3cc2[N+](=O)[O-])c(Cl)c1,-1.358609,diverse set
IMG22190,COC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC,-1.329045,diverse set
IMG22277,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccccc1C,4.471731,diverse set
IMG22465,COc1ccc(cc1N1C(=O)c2ccc(F)cc2C1=O)c1ccccc1,-0.216607,diverse set
IMG22378,CCN(CC)CCCCOc1cccc2ccccc12,-1.529023,diverse set
IMG22466,Fc1ccc(cc1)C(=O)N/N=C/c1c(Cl)cccc1Cl,-1.487173,diverse set
IMG22379,Cc1ccc(OCCCCCN2CCCCC2)cc1C,-0.643436,diverse set
IMG22467,Fc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2O)cc1,-1.100509,diverse set
IMG22380,S=C1NC(=O)/C(=C\C=C/c2ccccc2)\N1,0.180884,diverse set
IMG22468,O=C(N/N=C/c1c(F)cccc1Cl)c1cccnc1,-0.470494,diverse set
IMG22381,O=C(\C=C/c1ccccc1Cl)Nc1cccc(C)c1C,1.15821,diverse set
IMG22469,Fc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl,0.066713,diverse set
IMG22382,CC(C)CSc1nc2ccc(\N=C/c3ccccc3O)cc2s1,1.062581,diverse set
IMG22338,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1ccc(Cl)cc1,-0.087622,diverse set
IMG22334,CCC1=NC(c2ccc(O)cc2)N(O)C1(C)C,-0.023664,diverse set
IMG22422,Fc1ccc(cc1)C(=O)N/N=C/c1ccccc1F,2.275414,diverse set
IMG22335,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(Cl)c2C)c1,-0.598636,diverse set
IMG22423,CCCCCC(=O)N/N=C/c1ccc(C)cc1,2.396522,diverse set
IMG22336,COC(=O)\C=C(\C)/NC(=O)c1ccc(F)cc1,-2.164322,diverse set
IMG22424,Cc1ccc(cc1)C(=O)N/N=C/c1c(F)cccc1Cl,-1.355141,diverse set
IMG22294,Ic1ccc(OCCCCCN2CCOCC2)cc1,-0.035691,diverse set
IMG22207,Cc1ccccc1C(=O)N1CCC(CC1)Cc1ccccc1,-0.524694,diverse set
IMG22239,Cc1ccc(cc1)NC(=O)Cc1ccc(F)cc1F,-1.713246,diverse set
IMG22152,CCOc1ccccc1NS(=O)(=O)c1ccc(F)cc1,-0.343356,diverse set
IMG22240,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cccc(F)c1,1.185051,diverse set
IMG22162,[O-][N+](=O)c1ccccc1C(=O)N1CCN(CC1)c1ccccc1,0.210351,diverse set
IMG22249,O=C(NC(Nc1ccccc1)C(Cl)(Cl)Cl)c1cccs1,0.143929,diverse set
IMG22161,Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)[N+](=O)[O-],-1.021801,diverse set
IMG22248,O=C(NCCc1ccccc1)\C=C/c1ccc(Cl)cc1,0.934504,diverse set
IMG22160,Fc1cccc(/N=C\c2ccc(cc2)[N+](=O)[O-])c1,-0.007456,diverse set
IMG22247,Oc1ccc(/C=N\NC(=O)c2ccccc2)c(O)c1,-0.226624,diverse set
IMG22159,[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1,-0.300663,diverse set
IMG22246,Clc1ccc(cc1)\C=C/C(=O)NC(C)c1ccccc1,-1.675513,diverse set
IMG22158,COc1cc(\C=N/c2ccc(C)cc2C)ccc1OC,-1.053472,diverse set
IMG22245,Brc1cccc(/C=N\NC(=O)c2nn3c(C)cc(C)nc3n2)c1,0.126165,diverse set
IMG22205,CCOc1cnn(c2ccccc2)c(=O)c1Cl,2.193854,diverse set
IMG22318,COc1cccc(\N=C/c2ccccc2O)c1,0.56985,diverse set
IMG22406,Clc1ccc(/N=C\c2ccc(Cl)c(c2)[N+](=O)[O-])c(Cl)c1,-0.22818,diverse set
IMG22319,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccc(cc1)C(=O)C,0.317844,diverse set
IMG22407,CCCCC(NC(=O)c1ccccc1Cl)C(=O)O,-0.542361,diverse set
IMG22320,CCN(CC)CCCCOc1cc(C)cc(C)c1C,-0.009466,diverse set
IMG22408,Fc1ccc(cc1)\C=N/C1CCCc2c1[nH]c1ccc(C)cc21,-0.308152,diverse set
IMG22321,Clc1ccc(Cl)cc1c1ccc(/C=N\NC(=S)NCC=C)o1,-0.518275,diverse set
IMG22409,Brc1ccccc1OCCCCCN1CCCCC1,0.291036,diverse set
IMG22322,O=C(COc1cc(C)ccc1C(C)C)Nc1ccc(C)cc1Br,-0.198616,diverse set
IMG22206,Clc1ccc(NC(=O)c2cccs2)c(c1)C(=O)c1ccccc1,-0.026225,diverse set
IMG22293,O=C(NC1CCCCC1)Nc1cccc(F)c1,-0.490981,diverse set
IMG22441,OC(=O)C1NC(c2ccc(cc2)C(F)(F)F)c2[nH]c3ccccc3c2C1,-1.635738,diverse set
IMG22354,COc1ccccc1NC(=O)NC1CCCCC1,0.013031,diverse set
IMG22440,COc1ccccc1C1N=C(CC)C(C)(C)N1O,0.121724,diverse set
IMG22353,Cc1ccccc1C(=O)NC(N(C)Cc1ccccc1)C(Cl)(Cl)Cl,0.123507,diverse set
IMG22439,Clc1ccc(/N=C\c2cc(ccc2O)[N+](=O)[O-])c(Cl)c1,-2.617991,diverse set
IMG22352,O=C(\C=C/C(=O)O)NNC(=O)c1ccccc1Br,-0.080296,diverse set
IMG22351,COc1ccc2ccccc2c1/C=N\c1cccc(Cl)c1C,0.038932,diverse set
IMG22442,Cl.OC(COc1ccc(Cl)cc1)CN1CC(C)OC(C)C1,3.212349,diverse set
IMG22289,O=C1SCCC1NC(=O)c1cccc(C)c1,0.55348,diverse set
IMG22146,COc1c(O)cnn(c1=O)C(C)(C)C,-0.202506,diverse set
IMG22233,Cc1ccc(cc1)NC(CC(=O)C1CC1)c1ccccc1,-0.775079,diverse set
IMG22144,N(=C/c1[nH]c2ccccc2c1)\N=C\c1[nH]c2ccccc2c1,1.048869,diverse set
IMG22231,[O-][N+](=O)c1ccccc1S(=O)(=O)N(C)C1CCCCC1,-0.147917,diverse set
IMG22145,COc1ccc(cc1)n1c(=O)cc(O)nc1S,0.938394,diverse set
IMG22232,Oc1ccccc1/C=N\c1nc2ccccc2s1,0.617405,diverse set
IMG22142,COc1cccc(/C=N\c2ccc(cc2)OC(F)(F)F)c1O,0.300404,diverse set
IMG22143,O=C(Nc1ccccc1F)c1cccc(c1)C(=O)Nc1ccccc1F,-1.013827,diverse set
IMG22230,Clc1ccc(/N=C\c2cccc(c2)[N+](=O)[O-])c(Cl)c1,0.166264,diverse set
IMG22414,CCCCCC(=O)N/N=C/c1c(Cl)cccc1Cl,-0.704087,diverse set
IMG22327,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1ccccc1,0.026225,diverse set
IMG22411,Fc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1,-0.930192,diverse set
IMG22324,O=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)C(C)C,0.179101,diverse set
IMG22410,Cl.OC(COc1ccc(C(C)C)c(C)c1)CNC(C)(C)C,-0.721851,diverse set
IMG22323,O=C(\C=C/c1ccccc1Cl)Nc1ccc(Br)cc1,2.214633,diverse set
IMG22413,O=C(N/N=C/c1c(F)cccc1Cl)c1ccccc1,-0.046291,diverse set
IMG22326,O=C(\C=C/c1ccc2OCOc2c1)NC(C)c1ccccc1,1.715191,diverse set
IMG22412,Cc1ccc(/C=N\NC(=O)c2ccc(C)cc2)cc1,2.244812,diverse set
IMG22325,O=C(NNC(=O)c1ccccc1O)C1CCC=CC1,0.605087,diverse set
IMG22455,O=C(N/N=C/c1c(Cl)cccc1Cl)CCc1ccccc1,-0.863933,diverse set
IMG22368,O=C1CS\C(=N\N=C/c2ccccc2Cl)\N1,0.643695,diverse set
IMG22454,CC1=C(SCCO1)C(=O)Nc1ccccc1,-1.053926,diverse set
IMG22367,O=C(\C=C/c1cccc(c1)[N+](=O)[O-])Nc1cccc(O)c1,0.023664,diverse set
IMG22457,CCCCCC(=O)N/N=C/c1c(F)cccc1Cl,-0.11281,diverse set
IMG22370,O=C1N(c2ccc(cc2)[N+](=O)[O-])C(=O)C2CC=CCC12,-0.475777,diverse set
IMG22456,Fc1ccc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)cc1,0.3194,diverse set
IMG22369,O=C1CS\C(=N\N=C/c2ccc3OCOc3c2)\N1,0.007456,diverse set
IMG22458,Cc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl,7.063303,diverse set
IMG22383,COc1ccc(cc1)/N=C1\CCc2ccccc2N\1,0.696891,diverse set
IMG22470,Cc1ccc(\C=N/c2ccccc2C(=O)Nc2ccccc2)s1,1.053116,diverse set
IMG22471,Cc1ccc(C)c(\N=C/c2c(O)ccc3ccccc23)c1,0.499182,diverse set
IMG22339,Cc1ccccc1\C=C1\OC(=O)c2ccccc/12,0.343356,diverse set
IMG22427,COc1ccc2ccccc2c1/C=N\c1cc(C)ccc1C,-1.978802,diverse set
IMG22176,O=C(N/N=C/c1nc2ccccc2[nH]1)c1ccccc1Cl,-1.45923,diverse set
IMG22263,CCN(CC)c1ccc(\C=N/c2ccc(Cl)cc2Cl)c(O)c1,0.251974,diverse set
IMG22175,Oc1cccc(/C=N\c2ccc(cc2)OC(F)(F)F)c1O,-0.012221,diverse set
IMG22178,OCCN1CCN(CC1)Cc1cccc(Cl)c1Cl,-0.038122,diverse set
IMG22265,CCCCNc1c(Cl)cnn(c2ccccc2)c1=O,-0.624667,diverse set
IMG22177,Nc1c(Cl)cnn(c2ccccc2)c1=O,-0.325981,diverse set
IMG22264,COc1ccc(cc1)S(=O)(=O)Nc1cc(C)cc(C)c1,-0.726098,diverse set
IMG22179,O=C(NC1CCCCCC1)c1cccs1,3.335434,diverse set
IMG22266,[O-][N+](=O)c1ccccc1OCCCN1CCOCC1,-0.291036,diverse set
IMG22191,Clc1ccc(O)c(/C=N\c2nccs2)c1,-0.641912,diverse set
IMG22278,CCC(C)c1c(O)nc(SCc2ccccc2)[nH]c1=O,-0.126165,diverse set
IMG22192,Clc1c(cnn(Cc2ccccc2)c1=O)N1CCCC1,-0.685772,diverse set
IMG22279,Cc1ccc(OCCCCN2CCCCC2)c(C)c1,-0.732841,diverse set
IMG22193,CCCCCCNC(=O)Nc1ccccc1,-0.392564,diverse set
IMG22280,COc1ccc(cc1)c1nc[nH]c1[N+](=O)[O-],-2.072292,diverse set
IMG22194,OCCN1CCN(CC1)Cc1ccccc1[N+](=O)[O-],0.319206,diverse set
IMG22281,O=C(NCc1ccccc1)\C=C/c1ccccc1Cl,0.018283,diverse set
IMG22195,CCN(CC)CCCNC(=O)c1ccccc1,1.41858,diverse set
IMG22282,O=C(\C=C/c1ccccc1Cl)N1CCOCC1,-1.56896,diverse set
IMG22151,CCC[S+](CCC)[C-]([N+](=O)[O-])C(=O)OC,-0.243221,diverse set
IMG22238,O=C(\C=C/c1ccc(Cl)cc1)NC1CCCCC1,-1.770202,diverse set
IMG22147,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccccc1C(F)(F)F,0.219071,diverse set
IMG22234,Clc1cc(ccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)[N+](=O)[O-],-0.725741,diverse set
IMG22148,CN(CCc1ccccn1)Cc1cccc(c1)C(F)(F)F,-0.488679,diverse set
IMG22235,O=C(\C=C/c1ccccc1Cl)Nc1ccc(Cl)cc1,3.314817,diverse set
IMG22149,Clc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c(Cl)c1,-0.859362,diverse set
IMG22236,COc1ccc(cc1)C(=O)NN1C(=O)C2CCC(C)(C1=O)C2(C)C,0.382029,diverse set
IMG22150,COc1ccc(cc1)S(=O)(=O)Nc1ccccc1F,1.976857,diverse set
IMG22237,CC(=O)NN1C(=S)S/C(=C/c2ccc(Cl)cc2)/C1=O,-1.776296,diverse set
IMG22171,Fc1ccc(cc1)S(=O)(=O)Nc1cccc(C)c1,-1.603775,diverse set
IMG22258,Cc1ccc(cc1)C(=O)NC(=S)Nc1cccc(Cl)c1C,-0.627941,diverse set
IMG22172,Brc1ccc(\N=C/c2cc(ccc2O)[N+](=O)[O-])nc1,-0.095337,diverse set
IMG22259,O=C(NC1CCCCC1)Nc1ccccc1Cl,-0.529038,diverse set
IMG22273,O=C(NC1CCCCC1)/C(=C\C=C/c1ccccc1)\NC(=O)c1ccccc1,0.208536,diverse set
IMG22272,COc1ccc(cc1)C(=O)NN1C(=O)C2C3C=CC(C3)C2C1=O,-0.830868,diverse set
IMG22185,Fc1ccc(cc1)S(=O)(=O)N1CCCc2ccccc12,-1.054315,diverse set
IMG22256,CCCCCCSc1nc(O)c(C(C)CC)c(=O)[nH]1,1.185408,diverse set
IMG22398,CN(C1CCCCC1)C(=O)COc1ccc(cc1)[N+](=O)[O-],-0.399372,diverse set
IMG22311,Fc1ccc(cc1)C(=O)Nc1ccc2OCOc2c1,6.280995,diverse set
IMG22397,Cl.c1ccc(cc1)N/N=C1/CCc2ccccc2N/1,1.125891,diverse set
IMG22310,Cc1n(C)n(c2ccccc2)c(=O)c1/N=C\C=C/c1ccccc1,-0.279236,diverse set
IMG22396,S=C(Nc1cccc(c1)[N+](=O)[O-])NC(=O)c1ccccc1Cl,0.095013,diverse set
IMG22309,CCOc1ccc(cc1)NC(=O)Nc1ccc(Cl)c(Cl)c1,1.955689,diverse set
IMG22395,Clc1ccc(cc1)NC(=O)Nc1ccc(Cl)cc1Cl,-1.848034,diverse set
IMG22308,COC(=O)\C=C(\C)/NC(=O)c1ccccc1Cl,0.291327,diverse set
IMG22307,COc1cccc(\N=C/c2cc(Cl)cc(Cl)c2O)c1,0.012221,diverse set
IMG22416,Cc1ccc(C)c(/N=C\c2ccccc2[N+](=O)[O-])c1,-0.271618,diverse set
IMG22328,COc1cc(ccc1OC)\C=C1\OC(=O)c2ccccc/12,-0.7378,diverse set
IMG22415,CCOc1cc(/C=N\N=C(/c2ccccc2)\C23CN4CN(CN(C4)C3)C2)ccc1O,-0.514353,diverse set
IMG22460,Cc1ccc(C)c(/N=C\c2cccc(c2)[N+](=O)[O-])c1,-1.002027,diverse set
IMG22372,O=C1c2ccccc2C(=O)C1c1cccc2CCCCc12,0.523462,diverse set
IMG22459,COc1ccc(cc1)/C=C(\NC(=O)c1ccccc1)/C(=O)NN,-0.448094,diverse set
IMG22229,O=C(/C=C\c1ccc2OCOc2c1)N1CCOCC1,-0.24361,diverse set
IMG22228,COc1ccccc1OCCCCN1CCCCC1,-0.088011,diverse set
IMG22141,CC(=O)N(C(=O)C)c1c(=O)oc2ccccc2c1N1CCCC1,-1.639239,diverse set
IMG22431,O=C(\C=C/c1ccc(Cl)cc1)NCc1ccccc1,-1.739017,diverse set
IMG22344,Brc1ccc(OCCCCN2CCCCC2)cc1,-0.104219,diverse set
IMG22429,O=C(COc1ccc(C)cc1)NNC(=O)c1ccco1,-0.846298,diverse set
IMG22342,O=C1c2ccccc2C(=O)N1CCc1ccccc1,-0.313403,diverse set
IMG22430,COc1ccc(\C=C/c2ccccn2)cc1,-0.479311,diverse set
IMG22343,O=C(\C=C/c1ccccc1Cl)Nc1ccc(C)cc1,6.347805,diverse set
IMG22340,CCOc1ccc(cc1)\C=N/c1cccc(Cl)c1C,0.797025,diverse set
IMG22428,Clc1ccc(\N=C/c2cccc(O)c2O)c(Cl)c1,-1.06323,diverse set
IMG22341,COc1ccc(cc1)NC(=S)NC(=O)c1ccccc1Cl,-0.25165,diverse set
IMG22447,Clc1ccc(C(=O)N/N=C/c2c(F)cccc2Cl)c(O)c1,1.022223,diverse set
IMG22360,C=CCSc1nc(O)c(c(=O)[nH]1)C(c1ccccc1)c1ccccc1,-0.504693,diverse set
IMG22445,Cc1ccc(/C=N\NC(=O)c2cccnc2)cc1,-1.47278,diverse set
IMG22358,O=C(Nc1ccc(cc1)C(C)C)Nc1ccc(Cl)cc1,5.119737,diverse set
IMG22446,O=C(N/N=C/c1c(F)cccc1Cl)c1ccccc1O,-2.170546,diverse set
IMG22359,Cc1cccc(c1)C(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,-0.807399,diverse set
IMG22443,O=C(NC1CCCCC1)Nc1ccc(F)cc1,-1.651104,diverse set
IMG22356,O=C(NC(Nc1ccccc1C)C(Cl)(Cl)Cl)c1cccs1,-1.50296,diverse set
IMG22444,Clc1ccc(C(=O)N/N=C/c2ccccc2F)c(O)c1,9.825029,diverse set
IMG22357,Ic1ccc(OCCCCCN2CCCC2)cc1,-0.351817,diverse set
IMG22421,CCOC(=O)c1c(/N=C\c2cc(Br)ccc2O)sc2CCCCc12,-2.030701,diverse set
IMG22461,COc1cccc(\N=C/c2cccc(OC)c2O)c1,-1.183495,diverse set
IMG22374,Clc1ccc(cc1)N1C(=O)C2CC=CCC2C1=O,-0.770249,diverse set
IMG22373,COc1ccc(cc1)\C=N/c1cccc(Cl)c1C,-0.651021,diverse set
IMG22463,Clc1ccccc1CSc1nc2ccccc2[nH]1,1.126539,diverse set
IMG22376,O=C(\C=C/c1ccccc1Cl)Nc1cccc(O)c1,-0.013031,diverse set
IMG22462,O=C(COc1ccc(Cl)cc1)NC(=S)Nc1ccccc1[N+](=O)[O-],-0.037117,diverse set
IMG22375,COc1ccc(cc1)NC(=O)\C=C/c1ccc2OCOc2c1,0.230222,diverse set
IMG22283,CC(C)(C)c1ccccc1OCCCCN1CCCC1,0.081333,diverse set
IMG22464,Fc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1,-1.062614,diverse set
IMG22377,O=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)c1cccs1,2.032743,diverse set
IMG22196,OC(COc1ccc(cc1)\N=C/c1ccccc1)CN1C(C)CCCC1C,0.920111,diverse set
IMG22284,CCC1=NC(c2ccc(Br)cc2)N(O)C1(C)C,-0.074266,diverse set
IMG22337,O=C(\C=C/c1ccc2OCOc2c1)Nc1ccccc1Cl,6.514134,diverse set
IMG22181,Clc1ccc(cc1)S(=O)(=O)N1CCc2ccccc2C1,1.72148,diverse set
IMG22268,Clc1ccc(cc1)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,-1.246707,diverse set
IMG22180,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccccc1F,-0.491888,diverse set
IMG22267,C=CCSc1nc(O)c(C(C)CC)c(=O)[nH]1,0.422193,diverse set
IMG22183,CCc1ccc(/C=N\c2ccc(cc2)C(=O)O)s1,-0.327439,diverse set
IMG22270,Clc1ccc(\C=C/C(=O)Nc2ccccc2O)cc1,1.230532,diverse set
IMG22400,Fc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1,0.50385,diverse set
IMG22269,Cn1n(c2ccccc2)c(=O)c(/N=C\c2cccs2)c1C,-1.391155,diverse set
IMG22261,Fc1ccc(cc1)C(=O)NC(=S)Nc1cccc(Cl)c1C,1.260128,diverse set
IMG22174,Clc1ccc(cc1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl,0.37279,diverse set
IMG22184,COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1,-0.821402,diverse set
IMG22403,Clc1ccc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c(O)c1,-0.066713,diverse set
IMG22316,CCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,-0.398626,diverse set
IMG22135,CC(=O)Nc1cnn(c2ccccc2)c(=O)c1Cl,-0.03783,diverse set
IMG22222,COc1ccc(cc1)NC(=S)NC(=O)c1ccc(Cl)cc1,2.576271,diverse set
IMG22132,CCSc1nnc(o1)c1ccc(Cl)cc1Cl,0.080296,diverse set
IMG22219,Clc1ccc(/N=C\c2ccc(cc2)N(C)C)c(Cl)c1,0.729275,diverse set
IMG22131,COc1cc(OC)c(Br)cc1/C=N\c1ccc(cc1)OC(F)(F)F,-1.65937,diverse set
IMG22134,O=C(N1CCN(CC1)c1ccccc1)c1ccc(cc1)[N+](=O)[O-],-0.755824,diverse set
IMG22221,COC(=O)c1ccc(Br)c(c1)S(=O)(=O)N(CC)CC,2.109862,diverse set
IMG22220,COc1ccc(O)c(/C=N\c2nc3ccccc3s2)c1,0.282316,diverse set
IMG22217,O=C(NN=C1CCCCC1)C(O)(c1ccccc1)c1ccccc1,1.336307,diverse set
IMG22130,Fc1ccc(cc1)NS(=O)(=O)c1cc(Cl)ccc1Cl,-1.144368,diverse set
IMG22218,O=C(NC1CCCCC1)Nc1cccc(c1)C(F)(F)F,1.180707,diverse set
IMG22140,C=CCn1c2ccc(cc2c2ccccc12)[N+](=O)[O-],-0.609658,diverse set
IMG22227,O=C(\C=C/c1ccccc1Cl)NC1CCCCC1,1.713927,diverse set
IMG22137,Cc1cccc(c1)Cn1ncc(Cl)c(Cl)c1=O,1.53489,diverse set
IMG22136,CCOc1cnn(C)c(=O)c1OCC,-0.944034,diverse set
IMG22223,CCc1nc(C)ccc1OCC(=O)N,0.766716,diverse set
IMG22139,OCCOc1ccc(cc1)C1=NCCO1,-0.381251,diverse set
IMG22138,Fc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)Nc1ccc(F)cc1,0.367539,diverse set
IMG22225,Cc1ccc(OCCCCCN2CCCC2)cc1C,-1.312189,diverse set
IMG22168,Cc1cc(C)c(c(C)c1)S(=O)(=O)NC1CCSC1=O,-0.415807,diverse set
IMG22255,C=CCNC(=S)N/N=C/c1ccc(o1)c1ccc(Br)cc1,-1.519492,diverse set
IMG22164,Clc1ccc(cc1)\C=N/c1ccc(cc1)OC(F)(F)F,0.618216,diverse set
IMG22165,C=CCSc1nnc(o1)c1ccc(Cl)cc1Cl,1.561213,diverse set
IMG22252,COc1cc(OC)c(Br)cc1\C=N/c1ccc(Cl)cc1Cl,0.21852,diverse set
IMG22166,CCN(CC)S(=O)(=O)c1cc(c(C)cc1C)S(=O)(=O)N(CC)CC,-1.554437,diverse set
IMG22253,CCc1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C,0.037117,diverse set
IMG22167,Cc1nn(c2ccccc2)c(N)c1c1ccccc1,1.65454,diverse set
IMG22254,COc1ccc(cc1)S(=O)(=O)N(CC)C1CCCCC1,-0.127008,diverse set
IMG22401,Cc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2O)cc1,0.226624,diverse set
IMG22314,Brc1ccc(cc1)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,-2.740883,diverse set
IMG22402,Clc1cccc(Cl)c1/C=N\NC(=O)c1ccccc1I,-1.931701,diverse set
IMG22315,O=C(\C=C/c1ccc(Cl)cc1)Nc1ccc(Br)cc1,0.095337,diverse set
IMG22201,OCCN1CCN(CC1)Cc1ccccc1C(F)(F)F,0.01449,diverse set
IMG22288,c1ccc2ccc(nc2c1)c1nc2ccccc2o1,3.956373,diverse set
IMG22200,CCCCOC(=O)c1ccc(/N=C\c2ccc(Cl)cc2)cc1,-1.101838,diverse set
IMG22287,Brc1ccc(O)c(/C=N\c2ncc(Br)cc2Br)c1,-1.15727,diverse set
IMG22199,COc1ccc(OC)c(c1)N1C(=O)C(=C(N2CCCCC2)C1=O)Cl,-1.788031,diverse set
IMG22286,CCN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl,-0.860367,diverse set
IMG22198,Brc1ccc(O)c(/C=N\c2nc3ccccc3s2)c1,-0.398496,diverse set
IMG22285,COc1cc(/C=N\c2ccc(Cl)cc2Cl)c(cc1OC)[N+](=O)[O-],0.648817,diverse set
IMG22197,CCOc1ccccc1\C=N/c1ccc(Cl)cc1Cl,-0.943159,diverse set
IMG22312,COc1ccc(cc1)NC(=O)Nc1cccc(F)c1,1.125891,diverse set
IMG22182,O=C(NC1CCCC1)c1ccccc1Cl,0.554128,diverse set
IMG22313,COc1cccc(OCCCCCN2CCCC2)c1,-0.378528,diverse set
IMG22262,O=C(NCCc1ccccc1)COc1cc(C)c(Cl)c(C)c1,-0.356031,diverse set
IMG22271,O=C(\C=C/c1ccccc1Cl)Nc1ccc(C)cc1C,1.103848,diverse set
IMG22385,Clc1ccc(O)c(/C=N\NC(=O)c2cc3ccccc3cc2O)c1,-1.566075,diverse set
IMG22298,O=C(\C=C/c1ccccc1)OCc1ccc(F)cc1F,-0.634845,diverse set
IMG22386,Cc1ccc(cc1)/N=C1\CCc2ccccc2N\1,0.659806,diverse set
IMG22299,Clc1ccc(cc1)c1ccc(/C=N\NC(=O)c2cccc(c2)[N+](=O)[O-])o1,0.051348,diverse set
IMG22296,COc1cccc(\N=C/c2cc(Br)ccc2O)c1,-0.321086,diverse set
IMG22384,COc1cccc(\C=N/c2ccc(Cl)cc2Cl)c1O,-1.251894,diverse set
IMG22297,CC(=O)NC(N(C)Cc1ccccc1)C(Cl)(Cl)Cl,-1.502539,diverse set
IMG22387,O=C(COc1ccc(C)cc1)NNC(=O)Nc1ccccc1,-0.998235,diverse set
IMG22300,CCOC(=O)c1cc2cc(OC)ccc2oc1=O,1.433232,diverse set
IMG22420,S=C(NCC(=C)C)NCc1ccccc1,-0.752258,diverse set
IMG22333,CCC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,-0.179685,diverse set
IMG22417,Clc1ccc(\N=C/c2ccccc2O)c(Cl)c1,-2.068142,diverse set
IMG22330,CC(C)C(=O)NC(N(C)Cc1ccccc1)C(Cl)(Cl)Cl,-0.592671,diverse set
IMG22329,Cc1c(Cl)cccc1/N=C\c1ccccc1[N+](=O)[O-],1.518228,diverse set
IMG22419,O=CNC1CCCc2c1[nH]c1ccc(cc21)[N+](=O)[O-],0.109114,diverse set
IMG22332,O=C(NC(Nc1ccccc1F)C(Cl)(Cl)Cl)c1ccccc1,1.492327,diverse set
IMG22418,O=C(NCc1ccco1)\C=C/c1ccccc1Cl,1.733798,diverse set
IMG22331,CCCc1ccc(cc1)OCC(=O)Nc1cccc(Cl)c1C,0.009466,diverse set
IMG22391,Brc1ccc(cc1)C(=O)N/N=C/c1c(Cl)cccc1Cl,0.390554,diverse set
IMG22304,O=C(COc1ccc(Br)cc1)NNS(=O)(=O)c1ccc(C)cc1,-0.105192,diverse set
IMG22390,Cc1ccc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)cc1,1.619433,diverse set
IMG22303,CC(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,-1.082518,diverse set
IMG22389,Cc1ccc(cc1)C(=O)N/N=C/c1ccc(F)cc1,0.701656,diverse set
IMG22302,Cc1ccc(OCCCN2CCCCC2)cc1C,-0.844613,diverse set
IMG22388,Cc1ccc(cc1)NC(NC(=O)c1cccs1)C(Cl)(Cl)Cl,-1.081675,diverse set
IMG22301,Cc1cc(OCCCCCN2CCOCC2)c(C)c(C)c1,0.925362,diverse set
IMG22392,Fc1ccc(cc1)C(=O)N/N=C/c1c(F)cccc1Cl,-1.595023,diverse set
IMG22305,Brc1ccc(cc1)C(=O)N1C(C)CC(Nc2ccccc2)c2ccccc12,0.595848,diverse set
IMG22361,COc1ccc(cc1)\C=C1\OC(=O)c2ccccc/12,1.917956,diverse set
IMG22448,Cc1cc(\N=C/c2ccc3OCOc3c2)ccc1C,-0.514159,diverse set
IMG22449,Cc1ccc(C)c(/N=C\c2ccc(cc2)N(C)C)c1,-0.53698,diverse set
IMG22436,CCOC(=O)N/N=C/c1c(F)cccc1Cl,1.249203,diverse set
IMG22349,O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1CCOCC1,-0.144934,diverse set
IMG22435,O=C(N/N=C/c1c(F)cccc1Cl)Cc1ccccc1,0.048106,diverse set
IMG22348,O=C(COc1cc(C)c(Cl)c(C)c1)N(C)C1CCCCC1,-0.182084,diverse set
IMG22434,Cc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1,-1.2458,diverse set
IMG22347,Cc1ccc(cc1)C(=O)NC(Nc1ccccc1F)C(Cl)(Cl)Cl,0.566706,diverse set
IMG22433,Brc1ccc(cc1)C(=O)N/N=C/c1ccccc1F,3.67866,diverse set
IMG22346,Fc1ccc(cc1)NC(=O)Nc1ccc(Cl)c(Cl)c1,1.468501,diverse set
IMG22432,O=C(\C=C/c1cccc(c1)[N+](=O)[O-])Nc1ccccc1O,5.480339,diverse set
IMG22345,COc1ccc(/C=C\C(=O)Nc2ccc(cc2)N2CCOCC2)cc1,0.450136,diverse set
IMG22173,Fc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1,0.07459,diverse set
IMG22260,CC1=CCC2CC1C(OC2(C)C)c1ccc(cc1)N(C)C,-0.257387,diverse set
IMG22317,Clc1ccccc1\C=C1\OC(=O)c2ccccc/12,-1.428208,diverse set
IMG22404,COc1cccc(/C=N\N=C(/c2ccccc2)\C23CN4CN(CN(C4)C3)C2)c1O,-2.399763,diverse set
IMG22405,OC(=O)\C=C/C(=O)Nc1ccccc1C(=O)c1ccccc1,-2.555363,diverse set
IMG22169,CSc1cnn(c2ccccc2)c(=O)c1Cl,-0.259786,diverse set
IMG22170,CCc1ccc(cc1)NS(=O)(=O)c1cc(Cl)ccc1Cl,-0.170868,diverse set
IMG22257,Cc1cc(OCCCCN2CCCC2)c(C)c(C)c1,0.578732,diverse set
IMG22453,C/C(=N\NC(=O)c1ccccc1)/c1ccc(o1)[N+](=O)[O-],0.622851,diverse set
IMG22366,C=CCNC(=S)N/N=C/c1ccc(o1)c1cccc(c1)[N+](=O)[O-],1.328203,diverse set
IMG22362,CCOc1ccccc1\C=N/c1cccc(Cl)c1C,-0.160559,diverse set
IMG22450,COc1cccc(/N=C\c2ccc(cc2)N(C)C)c1,-0.161921,diverse set
IMG22451,CC1CCN(CC1)C(=O)/C(=C/c1ccccc1)\NC(=O)c1ccc(C)cc1,0.453345,diverse set
IMG22364,CCCCC(NC(=O)c1cccc(Br)c1)C(=O)O,-1.934878,diverse set
IMG22452,O=C(N/N=C/c1ccc(cc1)C(F)(F)F)c1ccncc1,-0.109114,diverse set
IMG22365,Clc1ccccc1OCCCc1c(C)n[nH]c1C,-0.053682,diverse set
IMG22127,O=C(N1CCCC1)c1ccc(C)c(c1)[N+](=O)[O-],-1.793153,diverse set
IMG22214,COc1ccc(cc1)NC(=O)\C=C/c1ccccc1Cl,1.971022,diverse set
IMG22128,CCCCc1ccc(cc1)NS(=O)(=O)c1ccc(OC)cc1,-0.550271,diverse set
IMG22215,Cl.OC(COc1ccc(C)c(C)c1)CNC(C)(C)C,1.273257,diverse set
IMG22125,CC(=O)NN=C1CCN(CC1)Cc1ccccc1,-0.980276,diverse set
IMG22212,Clc1cnn(c2ccccc2)c(=O)c1N1CCCC1,1.128808,diverse set
IMG22126,Clc1ccc(OCCCC(=O)N2CCc3ccccc3C2)c(Cl)c1,0.170868,diverse set
IMG22213,O=C(/C=C\c1ccc(Cl)cc1)Nc1ccc(Cl)cc1,-1.203982,diverse set
IMG22129,Clc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1,-0.645899,diverse set
IMG22216,Ic1ccc(OCCCCCc2c(C)n[nH]c2C)cc1,-0.845099,diverse set
IMG22120,Brc1ccc(cc1)\C=N/c1ccc(cc1)OC(F)(F)F,-0.500608,diverse set
IMG22121,O=C(NN=C1CCCC1)C(C)(O)c1ccccc1,0.840723,diverse set
IMG22208,COc1ccc(cc1)\C=N/c1ccc(Cl)cc1Cl,0.161921,diverse set
IMG22122,OC(COc1ccccc1)CSc1nc(C)cc(C)n1,-1.345481,diverse set
IMG22209,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ccc(C)c(C)c1,-0.948929,diverse set
IMG22123,O=C(c1ccc(cc1)C(=O)N(C)c1ccccc1)c1ccccc1,-0.128175,diverse set
IMG22210,[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C(=O)C,-0.183607,diverse set
IMG22124,O=C(N/N=C/c1ccccc1)c1ccccc1Cl,0.324263,diverse set
IMG22211,CC(=O)N1CCN(CCNC=C2C(=O)CC(C)(C)CC2=O)CC1,1.345027,diverse set
IMG22603,COc1ccc(/C=N\NC(=O)C(=O)N2CCCC2)c(OC)c1,0.744992,diverse set
IMG22602,Brc1cccc(/C=N\NC(=O)C(=O)Nc2cccc(c2)C(F)(F)F)c1,-1.319901,diverse set
IMG22515,Fc1ccc(cc1)NCN1C(=O)CSC1=O,-0.401737,diverse set
IMG22508,COc1ccc(cc1\N=C/c1sccc1C)[N+](=O)[O-],-0.252206,diverse set
IMG22595,O=C1C2C3CCC(C=C3)C2C(=O)N1c1ccc(C)c(Br)c1,-0.739495,diverse set
IMG22507,Clc1ccc(cc1)NC(=O)Nc1cccc(Cl)c1C,-0.093906,diverse set
IMG22594,COc1ccc(cc1)C(=O)/C=C\c1ccc(cc1)C(=O)OC,-0.837237,diverse set
IMG22506,Cc1c(Cl)cccc1\N=C/c1c(O)ccc2ccccc12,0.38553,diverse set
IMG22593,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(F)c1,1.852363,diverse set
IMG22505,O1CCN(CC1)C1Cc2ccccc2C1,-0.042682,diverse set
IMG22647,O=C(NC(C)(C)C)C(=O)N/N=C/c1ccccc1Cl,2.635655,diverse set
IMG22509,CN(C)c1ccc(cc1)\C=N/c1cccc([N+](=O)[O-])c1C,0.326005,diverse set
IMG22596,COc1ccccc1\C=C1\N=C(OC/1=O)c1ccccc1Cl,-0.655202,diverse set
IMG22644,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Br)cc1,-1.089652,diverse set
IMG22556,Ic1ccc(cc1)/C=C1\SC(=O)N(CN2CCCCC2)C/1=O,-0.114982,diverse set
IMG22643,CCOc1ccc(cc1)NC(=O)C(=O)N/N=C/c1cccc(Br)c1,-0.69755,diverse set
IMG22555,O=C1S/C(=C/c2ccc3OCOc3c2)/C(=O)N1CN1CCCCC1,1.160685,diverse set
IMG22642,COc1cc(Br)cc(/C=C2\SC(=O)NC/2=O)c1O,-0.566013,diverse set
IMG22554,CCCOC(=O)c1ccc(cc1)\N=C/c1cccc(OC)c1O,-1.249238,diverse set
IMG22746,O=C1CC(C)(C)CC2=C1C(c1cc(Cl)c(O)c(Cl)c1)C1=C(O2)CC(C)(C)CC1=O,-0.118941,diverse set
IMG22658,Clc1ccc(cc1)CNC(=O)C(=O)NC(C)C,0.021453,diverse set
IMG22745,Clc1cccc(c1)NC(=O)Nc1ccccc1C(F)(F)F,0.132988,diverse set
IMG22790,COC(=O)C(=C\C=C/c1cccs1)C(=O)OC,0.273692,diverse set
IMG22702,CCC(C)NC(=O)C(=O)NCc1ccc(Cl)cc1,3.631896,diverse set
IMG22789,O=C(Nc1ccccc1)Nc1cc(C)ccc1F,1.169184,diverse set
IMG22540,Cc1c(Cl)cccc1/N=C\c1ccc(Cl)c(c1)[N+](=O)[O-],-0.525545,diverse set
IMG22627,O=C1S/C(=C/c2ccc(I)cc2)/C(=O)N1,1.948933,diverse set
IMG22541,Clc1ccc(\C=N/c2cccc([N+](=O)[O-])c2C)c(Cl)c1,1.761689,diverse set
IMG22628,COc1cccc(c1)/C=C1\SC(=O)NC/1=O,3.205086,diverse set
IMG22538,COc1ccc(CNc2ccccc2SC)cc1Br,0.941515,diverse set
IMG22539,Oc1ccc(\C=N/c2cccc(Cl)c2C)c(O)c1,1.369727,diverse set
IMG22626,O=C(N/N=C/C1CCC=CC1)Cc1ccccc1,-0.509961,diverse set
IMG22542,[O-][N+](=O)c1ccc(\C=N/c2cccc([N+](=O)[O-])c2C)s1,-0.105633,diverse set
IMG22629,CCOc1ccc(/C=C2\S\C(=N/c3ccccc3)\NC/2=O)c(O)c1,0.457707,diverse set
IMG22817,Clc1ccc(cc1CN1CCC2(CC1)C=Cc1ccccc21)[N+](=O)[O-],1.451838,diverse set
IMG22730,CC(=NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)C,-0.564656,diverse set
IMG22818,Clc1cccc(c1)N1C(=O)CSC1c1ccccc1,0.633418,diverse set
IMG22731,Brc1ccc(cc1)NC(=O)C(=O)NCC(C)(C)C,1.97398,diverse set
IMG22819,O=C1CC(C)(C)CC2=C1C(c1ccc(s1)[N+](=O)[O-])C1=C(O2)CC(C)(C)CC1=O,0.630594,diverse set
IMG22732,CCN(CC)C(=O)C(=O)N/N=C/c1cccc(OC)c1O,-0.846236,diverse set
IMG22820,C=CCOc1ccc(/C=N\NC(=O)CO)cc1,-1.177344,diverse set
IMG22733,Fc1ccc(/C=N\NC(=O)C(=O)NC(C)(C)C)cc1,-0.416716,diverse set
IMG22821,CCCCOc1ccc(OCC(=O)NN)cc1,-0.175593,diverse set
IMG22734,O=C(NN=C1CCCCC1)C(=O)NC(C)(C)C,1.771128,diverse set
IMG22690,CC(C)Oc1ccc(/C=N\NC(=O)C(=O)N2CCCCC2)cc1,-0.036426,diverse set
IMG22686,Clc1cccc(c1)NC(=O)C(=O)NC(C)C,3.16242,diverse set
IMG22774,S=C1S/C(=C/c2ccccc2)/C(=O)N1CNc1ccccc1,-1.302849,diverse set
IMG22687,CCC(C)NC(=O)C(=O)Nc1ccc(Br)cc1,3.899083,diverse set
IMG22775,O=Cc1c([nH]c2ccccc12)c1ccccc1,0.496299,diverse set
IMG22688,O=C(NCc1ccccc1)C(=O)N/N=C/c1ccccc1Cl,-0.336968,diverse set
IMG22776,Oc1ccc(cc1C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2)[N+](=O)[O-],-0.796789,diverse set
IMG22646,Brc1cccc(/C=N\NC(=O)C(=O)N2CCCC2)c1,-0.716361,diverse set
IMG22559,COc1ccc(cc1)c1nnc(N)[nH]1,-0.956609,diverse set
IMG22591,COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NCC(C)C,0.696148,diverse set
IMG22504,COc1cc(ccc1OC)/C=C1\S\C(=N/c2ccccc2Cl)\NC/1=O,-0.058949,diverse set
IMG22592,O=C(Nc1cccc(c1)C(F)(F)F)C(=O)N/N=C/c1cccs1,0.830355,diverse set
IMG22514,N=C1S/C(=C/c2ccc(F)cc2)/C(=O)N1,-0.031842,diverse set
IMG22601,Clc1cccc(c1)NC(=O)C(=O)N/N=C/c1ccc2OCOc2c1,-0.820152,diverse set
IMG22513,Brc1ccccc1/N=C\c1ccncc1,0.35456,diverse set
IMG22600,CC(C)CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1,2.168179,diverse set
IMG22512,Fc1ccc(cc1)/C=C1\SC(=O)N(CN2CCCCC2)C/1=O,2.241863,diverse set
IMG22599,COc1ccc(OC)cc1NC(=O)C(=O)N,-0.400103,diverse set
IMG22511,O=C1N(c2ccccc2)C(=O)C2C3CCC(C=C3)C12,-1.888389,diverse set
IMG22598,Brc1ccc(cc1)N1C(=O)C2C3CCC(C=C3)C2C1=O,-0.011142,diverse set
IMG22510,COc1ccc(\C=N/c2cccc([N+](=O)[O-])c2C)c2ccccc12,-1.724065,diverse set
IMG22597,N=C1NC(=O)/C(=C/c2cccc(C)c2)\S1,2.351827,diverse set
IMG22557,COc1cc(Br)cc(/C=C2\S\C(=N/c3ccccc3)\NC/2=O)c1O,0.700675,diverse set
IMG22670,COc1ccc(CNc2ccc(F)c(Cl)c2)c(C)c1C,0.080178,diverse set
IMG22758,Brc1ccc(cc1)C(=O)N/N=C\c1cc2OCOc2cc1Cl,-0.727737,diverse set
IMG22671,Brc1cccc(/C=N\NC(=O)C(=O)Nc2cccc(Br)c2)c1,-0.00646,diverse set
IMG22759,Clc1ccc(NC(=O)C(=O)NCc2ccccc2)c(C)c1,-0.199528,diverse set
IMG22672,COC(=O)c1ccc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc1,-0.743321,diverse set
IMG22760,CCc1nnc(N/N=C\c2ccco2)n1N,-0.745348,diverse set
IMG22673,CC(C)Oc1ccc(/C=N\NC(=O)C(=O)N2CCCC2)cc1,-0.000634,diverse set
IMG22761,COc1cc(cc(OC)c1OC)C(=O)N1CCN(CC1)Cc1ccc(C)cc1,0.239931,diverse set
IMG22674,O=C(N1CCCCC1)C(=O)N/N=C/c1ccccc1O,-1.353108,diverse set
IMG22558,Oc1ccc(cc1)\C=c1/sc2nc3ccccc3n2c\1=O,0.056848,diverse set
IMG22645,Clc1cccc(c1)NC(=O)C(=O)N/N=C/c1cccs1,0.040812,diverse set
IMG22793,COc1ccc(cc1)NC(=O)C(=O)N,0.160961,diverse set
IMG22706,CC(C)NC(=O)C(=O)NCCc1ccccc1,-1.153723,diverse set
IMG22792,O=C(NCc1ccccc1)C(=O)NN=C1CCCC1,-2.124891,diverse set
IMG22705,O=C(N1CCCCC1)C(=O)N/N=C/c1cccs1,1.321399,diverse set
IMG22791,O=C(N/N=C/c1ccncc1)CCc1ccccc1,-1.752113,diverse set
IMG22704,O=C(N/N=C/c1ccc(cc1)C(=O)O)C(=O)N1CCCCC1,-2.060535,diverse set
IMG22703,C=CCOc1ccccc1CNc1cccc(F)c1,-1.201623,diverse set
IMG22794,COc1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1ccc(cc1)C(F)(F)F,-0.140883,diverse set
IMG22707,COc1ccc(OC)c(/C=N\NC(=O)C(=O)N2CCCC2)c1,1.097749,diverse set
IMG22641,N=C1NC(=O)/C(=C/c2ccccc2I)\S1,-0.64858,diverse set
IMG22498,CCOc1ccccc1\C=N/c1cccc([N+](=O)[O-])c1C,-1.004467,diverse set
IMG22585,COC(=O)C1=C(C)NC(=O)\C/1=C\c1ccc(Cl)cc1,1.875695,diverse set
IMG22496,COc1cccc(\C=N/c2cccc(Cl)c2C)c1O,1.149868,diverse set
IMG22583,Cc1ccc(c(c1)[N+](=O)[O-])N1C(=O)C2C(C1=O)C1C=CC2C21CC2,-0.880586,diverse set
IMG22497,COc1ccc(/C=N\c2cccc(Cl)c2C)c2ccccc12,-0.939117,diverse set
IMG22584,O=C1NC(=O)/C(=C/c2cccc(C)c2)\S1,-0.911557,diverse set
IMG22494,CCN(CC)CCN(CC)Cc1cccc(C)c1,0.042682,diverse set
IMG22495,COc1cc(\C=N/c2cccc(Cl)c2C)ccc1OC,-0.944943,diverse set
IMG22582,Clc1ccc(cc1)C(=O)CC(=O)c1ccccc1O,0.264466,diverse set
IMG22766,COc1ccc(cc1)C(=O)N/N=C/c1ccccc1Br,-0.182443,diverse set
IMG22679,Clc1ccc(cc1)CNC(=O)C(=O)NCc1ccccc1,-0.166407,diverse set
IMG22763,OC1C(O)COC(Oc2ccccc2)C1O,-0.789269,diverse set
IMG22676,Clc1cccc(c1)NC(=O)C(=O)NN=C1CCCC1,-0.478406,diverse set
IMG22762,Clc1ccccc1/C=N\NC(=O)c1c(C)nc2ccccn12,0.029152,diverse set
IMG22675,CCC(C)NC(=O)C(=O)Nc1ccc(Cl)cc1,0.32948,diverse set
IMG22765,Clc1ccc(/C=N\Nc2nncn2N)c(Cl)c1,-0.92677,diverse set
IMG22678,O=C(NN=C1CCCC1)C(=O)Nc1ccc(Cl)c(Cl)c1,1.378406,diverse set
IMG22764,C=CCc1ccc(OCC(=O)NN)c(OC)c1,0.752455,diverse set
IMG22677,C=CCNC(=O)C(=O)Nc1cccc(Br)c1,0.305325,diverse set
IMG22807,COc1ccc(cc1)N1C(=O)CSC1c1ccccc1,0.43868,diverse set
IMG22720,Cc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)cc2C)cc1,0.878255,diverse set
IMG22806,Cc1ccc(cc1)N1C(=O)CC(=O)NC1=O,-0.93101,diverse set
IMG22719,CC(C)CNC(=O)C(=O)Nc1ccc(Br)cc1,0.656442,diverse set
IMG22809,Brc1ccc(cc1)c1ccc(/C=N\NC(=O)Nc2ccccc2)o1,1.202165,diverse set
IMG22722,Fc1ccc(/C=N\NC(=O)C(=O)N2CCCCC2)cc1,-0.096605,diverse set
IMG22808,O=C(N/N=C/c1ccccc1)c1nonc1C,0.69328,diverse set
IMG22721,CC(C)CNC(=O)C(=O)NCc1ccccc1,-0.011275,diverse set
IMG22810,CCCCc1ccc(OCC(=O)NN)cc1,-0.241618,diverse set
IMG22735,CCN(CC)C(=O)C(=O)N/N=C/c1cc(Br)ccc1OC,-0.272027,diverse set
IMG22822,O=C(Nc1cc(C)ccc1F)Nc1cccc2ccccc12,-0.031779,diverse set
IMG22823,CCOc1ccc2nc(NC(=O)/C=C\c3ccccc3)sc2c1,1.003415,diverse set
IMG22691,O=C(N1CCCC1)C(=O)N/N=C/c1cccs1,0.75209,diverse set
IMG22779,CCOC(=O)COc1ccc(\C=C2\SC(=S)NC/2=O)cc1OC,-0.546715,diverse set
IMG22528,Oc1ccc(cc1)\C=N/c1cccc(Cl)c1C,0.00646,diverse set
IMG22615,Fc1cccc(Cl)c1/C=N\NC(=O)c1ccoc1C,2.631704,diverse set
IMG22527,CN1CCC(CC1)N1CCN(CC1)c1ccccc1,-0.550464,diverse set
IMG22530,[O-][N+](=O)c1cccc(\N=C/c2cccc(Cl)c2Cl)c1C,0.269709,diverse set
IMG22617,O=C1NC(=O)/C(=C/c2ccc(Cl)c(c2)[N+](=O)[O-])\S1,3.00023,diverse set
IMG22529,COc1cc(\C=N/c2cccc(Cl)c2C)ccc1OC(=O)C,2.358695,diverse set
IMG22616,CN(C)c1ccc(/C=C\C=N/Nc2nc(nc(n2)N2CCOCC2)N2CCOCC2)cc1,0.199528,diverse set
IMG22531,Brc1ccc(\C=N/c2cccc([N+](=O)[O-])c2C)s1,0.590497,diverse set
IMG22618,O=C1NC(=O)/C(=C/c2cccc(F)c2)\S1,-0.905561,diverse set
IMG22543,CCCOC(=O)c1ccc(cc1)\N=C/c1sccc1C,-0.482444,diverse set
IMG22630,O=C1OC(=N\C/1=C\c1ccc2OCOc2c1)c1ccccc1C,0.633064,diverse set
IMG22544,O=C1S/C(=C/c2ccc(o2)c2cccc(c2)C(F)(F)F)/C(=O)N1,-0.775479,diverse set
IMG22631,CNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1,1.23048,diverse set
IMG22545,C=C1CC(C1)C(=O)N/N=C/c1c2ccccc2cc2ccccc12,-1.536298,diverse set
IMG22632,C=CCNC(=O)C(=O)Nc1cccc(c1)C(F)(F)F,-0.445605,diverse set
IMG22546,Cc1ccc(C)c(NCN2C(=O)CSC2=O)c1,-1.106778,diverse set
IMG22633,O=C(NCCc1ccccc1)C(=O)NN=C1CCCC1,0.06328,diverse set
IMG22547,O=C1SCC(=O)N1CNc1ccccc1,-0.978331,diverse set
IMG22634,Cc1ccc(/C=N\NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1,-0.736942,diverse set
IMG22503,O=C1S/C(=C/c2ccc(cc2)C(C)C)/C(=O)N1,2.885193,diverse set
IMG22590,Fc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)cc2C)cc1,0.166197,diverse set
IMG22499,[O-][N+](=O)c1cccc(\N=C/c2cccc(O)c2O)c1C,-0.866428,diverse set
IMG22586,Oc1ccc(/C=C2\S\C(=N/c3ccccc3)\NC/2=O)c(O)c1,0.24908,diverse set
IMG22500,Fc1ccc(cc1)\C=C1\N=C(OC/1=O)c1ccc(cc1)[N+](=O)[O-],-0.129765,diverse set
IMG22587,S=C1S/C(=C/c2ccncc2)/C(=O)N1c1ccccc1,-0.054491,diverse set
IMG22501,CC(=O)Oc1ccc(cc1)\C=C1\N=C(OC/1=O)c1ccccc1F,0.010403,diverse set
IMG22588,COc1cc(ccc1OC)C(=O)/C=C\c1ccc(C)cc1,1.229808,diverse set
IMG22502,Brc1ccc(O)c(/C=N\c2ccc(cc2C)[N+](=O)[O-])c1,-0.589776,diverse set
IMG22589,C=CCNC(=O)CC(=O)NN=C1CCCCC1,-0.06328,diverse set
IMG22523,Brc1cccc(c1)\C=C1\N=C(OC/1=O)c1ccccc1F,-0.203672,diverse set
IMG22610,COc1cc(OC)ccc1NC(=O)C(=O)N,-1.043665,diverse set
IMG22524,Cc1ccc(NCc2cccnc2)cc1,0.225848,diverse set
IMG22611,C=CCNC(=O)CC(=O)NN=C1CCCC1,-0.406068,diverse set
IMG22625,Fc1ccc(/C=N\NC(=O)C(=O)N2CCCC2)cc1,-1.049914,diverse set
IMG22624,O=C(N1CCCCC1)C(=O)N/N=C/c1ccccc1Cl,1.132701,diverse set
IMG22537,O=C1SCC(=O)N1CNc1ccc(C)c(Cl)c1,-0.780808,diverse set
IMG22608,Brc1cccc(c1)C1=N\C(=C\c2ccccc2)/C(=O)O1,-0.865982,diverse set
IMG22750,COc1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-0.848071,diverse set
IMG22663,CC(C)NC(=O)CC(=O)NN=C1CCCCC1,0.133137,diverse set
IMG22749,COc1cc(C=O)ccc1OCc1ccc(Cl)cc1Cl,0.998322,diverse set
IMG22662,C=CCNC(=O)C(=O)N/N=C/c1ccc(OC)cc1,-1.088636,diverse set
IMG22748,O=C(N1CCCC1)C(=O)N/N=C/c1ccccc1Cl,-1.931092,diverse set
IMG22661,Fc1ccc(/C=N\NC(=O)C(=O)NCc2ccc(Cl)cc2)cc1,-0.544199,diverse set
IMG22747,O=C(N/N=C/c1ccccc1F)CCC(=O)Nc1ccccc1,-1.300889,diverse set
IMG22660,C=CCNC(=O)C(=O)N/N=C/c1ccc(F)cc1,-0.064763,diverse set
IMG22659,CCOc1cc(CNc2ccc(F)c(Cl)c2)ccc1OC,0.536724,diverse set
IMG22768,COc1cc(cc(Br)c1O)C1C2=C(OC3=C1C(=O)CC(C)(C)C3)CC(C)(C)CC2=O,0.867852,diverse set
IMG22680,O=C(NN=C1CCCCC1)CC(=O)NC1CCCCC1,-0.021453,diverse set
IMG22767,O=C(Nc1cccc2ccccc12)Nc1ccccc1C(F)(F)F,-0.682192,diverse set
IMG22812,O=C(NCC1CCCO1)\C=C/c1ccccc1,-0.09231,diverse set
IMG22724,O=C(NN=C1CCCCC1)C(=O)NCc1ccccc1,-1.110327,diverse set
IMG22811,Clc1ccc(cc1)NC(=O)Nc1cc(C)ccc1F,-0.226517,diverse set
IMG22581,COc1ccc(Br)cc1/C=N\NC(=O)C(=O)N1CCCC1,-1.034697,diverse set
IMG22580,Brc1ccc(cc1)NC(=O)C(=O)NC(C)C,0.633068,diverse set
IMG22493,Oc1ccc(Cl)cc1/C=C1\SC(=S)NC/1=O,-0.379454,diverse set
IMG22783,COc1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1ccc2ccccc2c1,-1.255215,diverse set
IMG22696,Clc1ccc(cc1)NC(=O)C(=O)NC(C)C,2.557665,diverse set
IMG22781,O=C(NCc1ccccc1)C(=O)NC1CCCCC1,0.750861,diverse set
IMG22694,Clc1cccc(c1)NC(=O)C(=O)NN=C1CCCCC1,-0.951343,diverse set
IMG22782,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(Cl)cc1,1.106028,diverse set
IMG22695,Clc1ccc(cc1)CNC(=O)C(=O)NC1CCCC1,-1.109643,diverse set
IMG22692,CCOc1cc(CNc2cccc(Cl)c2C)ccc1OC,-1.028831,diverse set
IMG22780,O=C(N/N=C/c1ccco1)CNC(=O)c1cccc(Br)c1,-1.965458,diverse set
IMG22693,O=C(NN=C1CCCC1)C(=O)Nc1ccc(C)c(C)c1,0.171655,diverse set
IMG22799,NNC(=O)COc1ccc2ccccc2c1Br,0.98129,diverse set
IMG22712,C=CCNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl,-1.062071,diverse set
IMG22797,Cl.Brc1cccc(c1)C(=O)OCC1CCCN2CCCCC12,-1.044195,diverse set
IMG22710,Clc1ccc(cc1)NC(=O)C(=O)NCc1ccccc1,1.469058,diverse set
IMG22798,Nn1cnnc1N/N=C/c1ccc(cc1)C(C)(C)C,0.236964,diverse set
IMG22711,Brc1cccc(c1)NC(=O)C(=O)N/N=C/c1cccs1,0.096605,diverse set
IMG22795,Fc1ccc(cc1)N1C(=O)CC(=O)NC1=O,-0.480375,diverse set
IMG22708,CC(C)Oc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1,-1.338458,diverse set
IMG22796,Brc1ccc(cc1)N1C(=O)CSC1c1ccccc1,0.11704,diverse set
IMG22709,O=C(N/N=C/c1ccc2OCOc2c1)C(=O)Nc1cccc(c1)C(F)(F)F,1.071465,diverse set
IMG22773,Clc1ccc(cc1)\C=C/C(=O)c1ccc2OCCOc2c1,1.317544,diverse set
IMG22813,COc1ccc(NC2C3CC4CC(C3)CC2C4)cc1OC,1.595936,diverse set
IMG22726,CC(C)Oc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(c2)C(F)(F)F)cc1,-0.257034,diverse set
IMG22725,OCCN(CCO)Cc1ccccc1,-0.813958,diverse set
IMG22815,O=C1CC(C)(C)CC2=C1C(Nc1ccc3ccccc3c21)c1cccc([N+](=O)[O-])c1O,-1.382059,diverse set
IMG22728,Brc1cccc(/C=N\NC(=O)C(=O)NC(C)(C)C)c1,0.77849,diverse set
IMG22814,CNC(=O)C(=O)Nc1ccc(OC)c(OC)c1,-0.964952,diverse set
IMG22727,Clc1ccc(/C=N\NC(=O)C(=O)N2CCCC2)cc1,-0.221621,diverse set
IMG22635,O=C(N/N=C/c1cccc2ccccc12)C(C)O,-0.593128,diverse set
IMG22816,Cc1ccc(cc1)NC(=O)c1ccccc1NC(=O)C,-0.010643,diverse set
IMG22729,CCOc1ccc(/C=N\NC(=O)C(=O)Nc2cccc3ccccc23)cc1,-1.088833,diverse set
IMG22548,COc1ccc(NC(=O)C(=O)NCC(C)C)c(OC)c1,3.027995,diverse set
IMG22636,Brc1cccc(c1)NC(=O)C(=O)NCc1ccccc1,-0.716345,diverse set
IMG22689,C=CCNC(=O)C(=O)Nc1ccc(Cl)cc1,2.409374,diverse set
IMG22533,Clc1ccc(cc1)C(=O)CNc1cccc(Cl)c1,0.049363,diverse set
IMG22620,COc1cc(ccc1O)C(=S)N1CCOCC1,-0.518925,diverse set
IMG22532,CCCOC(=O)c1ccc(/N=C\c2ccc(Br)cc2)cc1,-0.6873,diverse set
IMG22619,Clc1cc2OCOc2cc1/C=C1\SC(=O)NC/1=O,-0.858916,diverse set
IMG22535,Brc1ccc(\N=C/c2cccnc2)cc1,-1.054209,diverse set
IMG22622,Brc1ccc(\C=N\NC(=O)C2C3CCCCC23C)cc1,0.501985,diverse set
IMG22752,Cc1ccccc1NC(=O)c1ccccc1O,0.310839,diverse set
IMG22621,Brc1ccc(cc1)NC(=O)C(=O)NCCc1ccccc1,-0.393037,diverse set
IMG22613,CC(C)NC(=O)C(=O)NCc1ccc(Cl)cc1Cl,1.254346,diverse set
IMG22526,CCOc1ccc(cc1)C(=O)\C=C/c1ccc(Cl)cc1Cl,0.627962,diverse set
IMG22536,N=C1S/C(=C/c2ccc(cc2)C(C)C)/C(=O)N1,-0.539625,diverse set
IMG22755,Brc1ccc(cc1)C(=O)N/N=C/c1ccc(C)cc1C,0.274103,diverse set
IMG22668,Clc1cccc(c1)NC(=O)C(=O)N/N=C/c1cccc(Br)c1,0.547564,diverse set
IMG22487,[O-][N+](=O)c1cccc(\N=C/c2c[nH]c3ccccc23)c1C,-0.68141,diverse set
IMG22574,CCOc1ccc(cc1)C(=O)/C=C\c1ccc(F)cc1,0.010643,diverse set
IMG22484,[O-][N+](=O)c1cccc(\C=N/c2cccc(Cl)c2C)c1,-0.750598,diverse set
IMG22571,COc1cc(\C=N/c2ccccc2C)ccc1O,-0.442176,diverse set
IMG22483,COc1ccc(cc1NCc1ccc(C)s1)c1ccccc1,0.494451,diverse set
IMG22486,Oc1ccc(cc1\C=N/c1cccc(Cl)c1C)[N+](=O)[O-],1.443338,diverse set
IMG22573,Brc1ccc(cc1)NCN1C(=O)CSC1=O,-1.360773,diverse set
IMG22572,OC(=O)CN1C(=S)S/C(=C/c2ccccc2F)/C1=O,0.47217,diverse set
IMG22569,CC(C)NC(=O)CC(=O)NN=C1CCCC1,-1.071597,diverse set
IMG22482,Fc1ccc(cc1)\C=C1\N=C(OC/1=O)c1ccccc1Cl,-0.668283,diverse set
IMG22570,O=C(Nc1cccc(c1)C(F)(F)F)C(=O)N/N=C/c1ccccc1,0.09231,diverse set
IMG22492,O=C(/C=C\c1ccccc1)c1ccc2OCCOc2c1,1.148852,diverse set
IMG22579,COC(=O)c1ccc(/C=N\NC(=O)C(=O)N2CCCCC2)cc1,-0.926581,diverse set
IMG22489,C=C1CC(C1)C(=O)N/N=C/c1ccc(Cl)cc1Cl,-0.321557,diverse set
IMG22488,[O-][N+](=O)c1cccc(/N=C\c2ccc3ccccc3c2)c1C,0.872465,diverse set
IMG22575,COc1ccc(/C=N\Nc2scc(n2)c2ccc(Cl)cc2)cc1,-0.328849,diverse set
IMG22491,Brc1ccc(\C=N/c2ccc(cc2C)[N+](=O)[O-])s1,0.376843,diverse set
IMG22490,C=CCOc1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)cc1,1.491872,diverse set
IMG22577,COc1ccccc1\C=C1\N=C(OC/1=O)c1ccc(C)cc1,-0.506532,diverse set
IMG22520,Oc1ccc2ccccc2c1/C=N\c1cccc([N+](=O)[O-])c1C,-0.188844,diverse set
IMG22607,O=C(/C=C\c1ccc(cc1)[N+](=O)[O-])c1ccc2OCCOc2c1,1.532908,diverse set
IMG22516,COc1cc(OC)ccc1CNc1cccc(Cl)c1C,-0.428819,diverse set
IMG22517,[O-][N+](=O)c1ccc(cc1)\C=N/c1cccc(Cl)c1C,1.029092,diverse set
IMG22604,O=C(N/N=C/c1ccc(cc1)N(C)C)CNC(=O)\C=C/c1ccccc1,-1.236733,diverse set
IMG22518,Clc1cc(/C=N\c2cccc(Cl)c2C)c(O)c(Cl)c1,1.450642,diverse set
IMG22605,Brc1ccc(cc1)c1ccc(/C=C2\SC(=O)NC/2=O)o1,1.22216,diverse set
IMG22519,CSc1ccc(cc1)\C=N/c1cc(ccc1OC)[N+](=O)[O-],-0.123494,diverse set
IMG22606,COc1ccc(cc1)C(=O)\C=C/c1cccc2ccccc12,3.250588,diverse set
IMG22753,NNC(=O)C(C)Oc1ccccc1Br,0.56544,diverse set
IMG22666,Brc1ccc(cc1)NC(=O)C(=O)NCc1ccccc1,-0.010403,diverse set
IMG22754,CC(=NNC(=O)C(=O)Nc1ccc(Cl)cc1)C,0.302051,diverse set
IMG22667,CCC(C)NC(=O)C(=O)NCc1ccccc1,-0.739295,diverse set
IMG22553,[O-][N+](=O)c1cccc(/N=C\c2sccc2C)c1C,-2.159552,diverse set
IMG22640,Fc1ccc(cc1)\C=C1\N=C(OC/1=O)c1ccccc1F,4.581982,diverse set
IMG22552,Cc1ccccc1\C=N/c1cccc([N+](=O)[O-])c1C,-0.549653,diverse set
IMG22639,Fc1ccc(cc1)c1ccc(/C=C2\SC(=O)NC/2=O)o1,0.507606,diverse set
IMG22551,Clc1ccc(cc1\C=N/c1cccc(Cl)c1C)[N+](=O)[O-],0.380921,diverse set
IMG22638,O=C(NCc1ccccc1Cl)C(=O)Nc1ccc(cc1)N(C)C,0.409864,diverse set
IMG22550,COc1cc(\C=N/c2cccc(Cl)c2C)cc(OC)c1OC,-0.298054,diverse set
IMG22637,O=C(N\N=C\C=C/c1ccccc1)CCC(=O)Nc1ccccc1,1.168779,diverse set
IMG22549,COc1ccc2ccccc2c1CNc1ccc2CCCc2c1,-0.082704,diverse set
IMG22664,Clc1cccc(c1)NC(=O)C(=O)NC1CCCCC1,-0.243673,diverse set
IMG22534,CCOc1ccc(cc1)C(=O)/C=C\c1ccc(cc1)C(C)C,-0.96888,diverse set
IMG22665,Fc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(Br)c2)cc1,-1.952545,diverse set
IMG22614,COc1ccccc1NC(=O)C(=O)NN=C(C)C,-1.056981,diverse set
IMG22623,O=C(NCC(C)(C)C)C(=O)Nc1ccc(C)c(C)c1,-0.040812,diverse set
IMG22737,C=CCNC(=O)C(=O)Nc1cccc(Cl)c1,-0.671472,diverse set
IMG22650,CCN(CC)C(=O)C(=O)N/N=C/c1ccccc1OC,-0.185566,diverse set
IMG22738,Fc1ccc(/C=N\Nc2nncn2N)cc1,-1.088579,diverse set
IMG22651,O=C(Nc1cccc(c1)C(F)(F)F)C(=O)N/N=C/c1ccccc1Cl,4.289779,diverse set
IMG22648,CCOc1ccc(cc1)CNc1cccc(F)c1,-0.263054,diverse set
IMG22736,OC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1,0.087443,diverse set
IMG22649,Clc1ccc(cc1)CNC(=O)C(=O)Nc1ccccc1,4.283954,diverse set
IMG22739,COc1cc(cc(OC)c1OC)C(=O)N1CCN(CC1)Cc1cccc(Br)c1,2.213522,diverse set
IMG22652,Clc1ccc(/C=N\NC(=O)C(=O)N2CCCC2)c(Cl)c1,0.105633,diverse set
IMG22772,COc1cc(cc(OC)c1OC)C(=O)N1CCN(CC1)Cc1cccc(F)c1,-0.788499,diverse set
IMG22685,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(cc1)C(=O)O,-1.609264,diverse set
IMG22769,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccccc1I,1.590354,diverse set
IMG22682,Cc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(c2)C(F)(F)F)cc1,-0.648753,diverse set
IMG22681,COc1ccccc1CNc1ccc(F)c(Cl)c1,-0.433403,diverse set
IMG22771,O=C(N/N=C/c1ccc2c(c1)n(C)c(=O)n2C)Nc1ccccc1,-0.615367,diverse set
IMG22684,Clc1ccc(/C=N\NC(=O)C(=O)N2CCCCC2)cc1,0.000634,diverse set
IMG22770,O=C(NC1CCCC1)C(=O)Nc1ccc(C)c(C)c1,2.118563,diverse set
IMG22683,Clc1ccc(cc1)CNC(=O)C(=O)N/N=C/c1ccccc1,0.030222,diverse set
IMG22743,O=c1[nH]c(/C=C\c2ccc3OCOc3c2)cc(n1)C(F)(F)F,-0.369015,diverse set
IMG22656,Brc1cccc(/C=N\NC(=O)C(=O)N2CCCCC2)c1,-0.766799,diverse set
IMG22742,NNC(=O)COc1ccc(C)c(C)c1,0.023087,diverse set
IMG22655,CC(C)CNC(=O)C(=O)Nc1ccc(Cl)cc1,1.249216,diverse set
IMG22741,CN(C)CC(=O)c1ccc(cc1)c1ccccc1,-0.102801,diverse set
IMG22654,CCC(C)NC(=O)C(=O)Nc1cccc(Cl)c1,-0.049363,diverse set
IMG22740,CCc1nnc(N/N=C/c2c(F)cccc2Cl)n1N,-0.31408,diverse set
IMG22653,Brc1cccc(c1)NC(=O)C(=O)N/N=C/c1ccccc1,0.243673,diverse set
IMG22744,O=Cc1cn(nc1c1ccc(C)cc1)c1ccccc1,0.246599,diverse set
IMG22657,CC(O)C(=O)N/N=C/c1ccccc1,-0.252214,diverse set
IMG22713,Clc1ccc(cc1)NC(=O)C(=O)NC1CCCCC1,6.934337,diverse set
IMG22800,O=C(Nc1cccc(Cl)c1)Nc1cc(C)ccc1F,-0.676869,diverse set
IMG22801,Fc1ccc(cc1)C(=O)NCC1CCCO1,-1.314936,diverse set
IMG22788,NNC(=O)COc1cc(C)c(Br)cc1C(C)C,-0.905315,diverse set
IMG22701,CC(C)CNC(=O)C(=O)NCc1ccc(Cl)cc1,0.14042,diverse set
IMG22787,CCc1nnc(N/N=C/c2cc(C)c(C)cc2C)n1N,0.795893,diverse set
IMG22700,O=C(N/N=C/c1ccccc1)C(=O)N1CCCC1,-0.374165,diverse set
IMG22786,CCC(Oc1cccc(Br)c1)C(=O)NN,-1.000115,diverse set
IMG22699,CCN(CC)C(=O)C(=O)N/N=C/c1ccc(F)cc1,1.770563,diverse set
IMG22785,O=C1CSC(c2cccc(c2)[N+](=O)[O-])N1c1ccccc1,-0.997291,diverse set
IMG22698,Brc1ccc(cc1)NC(=O)C(=O)NC1CCCC1,-0.557716,diverse set
IMG22784,Fc1ccc(cc1)CN1C(=O)CC(=O)NC1=O,-0.178871,diverse set
IMG22697,CCN(CC)C(=O)C(=O)N/N=C/c1ccccc1O,0.378882,diverse set
IMG22525,O=C1N\C(=N\c2ccccc2Cl)\S/C/1=C/c1ccccc1Cl,-0.031842,diverse set
IMG22612,CCN(CC)C(=O)C(=O)N/N=C/c1cccs1,-0.434015,diverse set
IMG22669,CC(C)CNC(=O)C(=O)Nc1cccc(Cl)c1,3.138053,diverse set
IMG22756,Clc1ccc(cc1)NC(=O)Nc1ccccc1C(F)(F)F,0.031779,diverse set
IMG22757,[O-][N+](=O)C1=Cc2ccccc2OC1c1c(Cl)cccc1Cl,-1.378561,diverse set
IMG22521,CCCOC(=O)c1ccc(cc1)\N=C/c1c(O)ccc2ccccc12,-1.466641,diverse set
IMG22522,C=CCN1C(=S)S/C(=C/c2cccc(OC)c2)/C1=O,-3.432937,diverse set
IMG22609,COc1ccc(cc1)C(C)NC(=O)C(=O)N,-0.011142,diverse set
IMG22805,C/C(=C\c1cccs1)/C(=O)c1c(C)cc(C)[nH]c1=O,-1.106367,diverse set
IMG22718,C=CCNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1,-1.669708,diverse set
IMG22714,COc1cc(OC)c(Br)cc1CNc1ccccc1SC,0.40714,diverse set
IMG22802,Brc1ccc(O)c(c1)C(=O)N/N=C/c1c(F)cccc1Cl,-0.529487,diverse set
IMG22803,C=CCOc1ccc(cc1)\C=C/C(=O)c1ccc(OC)cc1,-0.773553,diverse set
IMG22716,Clc1ccc(cc1)NC(=O)C(=O)NN=C1CCCC1,-0.030222,diverse set
IMG22804,CC(C)CNC(=O)C(=O)N/N=C/c1cccs1,-0.160961,diverse set
IMG22717,C=CCNC(=O)C(=O)Nc1ccc(Br)cc1,1.356026,diverse set
IMG22479,COc1ccc(cc1)C(=S)N1CCOCC1,-0.985067,diverse set
IMG22566,Clc1ccc(cc1)\C=C1\N=C(OC/1=O)c1ccccc1F,-0.023087,diverse set
IMG22480,CCCOC(=O)c1ccc(cc1)NC(=O)Nc1ccc(Cl)cc1,-0.555547,diverse set
IMG22567,Clc1ccc(cc1)NC(=O)C(=O)NCCc1ccccc1,-0.672613,diverse set
IMG22477,Cc1ccc(\C=N/c2cccc([N+](=O)[O-])c2C)s1,0.326212,diverse set
IMG22564,[O-][N+](=O)c1ccc(cc1)N1C(=O)C2C3C=CC(C)(O3)C2C1=O,0.283308,diverse set
IMG22478,COc1cccc(c1)\C=C1\N=C(OC/1=O)c1cccc(F)c1,0.290601,diverse set
IMG22565,COC(=O)c1ccc(cc1)/C=C1\SC(=O)NC/1=O,1.138149,diverse set
IMG22481,COc1c(cc(Br)cc1Br)/C=C1\SC(=N)NC/1=O,-0.813237,diverse set
IMG22568,O=C(Nc1cccc(c1)C(F)(F)F)C(=O)NN=C1CCCCC1,0.329138,diverse set
IMG22472,COc1ccc(CCC(C)NC2CCCCCCC2)cc1,1.621458,diverse set
IMG22473,CN(C)c1ccc(cc1)\C=N/c1cccc(Cl)c1C,0.891259,diverse set
IMG22560,CCN(CC)c1ccc(/C=N\NC(=O)CCC(=O)Nc2ccccc2)cc1,-0.087443,diverse set
IMG22474,COc1cc(OC)c(Br)cc1\C=N/c1cccc(Cl)c1C,-0.103027,diverse set
IMG22561,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Br)c1,-0.717646,diverse set
IMG22475,Oc1ccccc1\C=N/c1cccc(Cl)c1C,-0.003902,diverse set
IMG22562,Brc1cccc(c1)\C=C1\N=C(OC/1=O)c1ccccc1C,-1.134753,diverse set
IMG22476,CCOc1ccc(cc1)\C=N/c1cccc([N+](=O)[O-])c1C,1.604008,diverse set
IMG22563,COc1cc(OC)ccc1\C=C1\N=C(OC/1=O)c1ccccc1C,-0.664323,diverse set
IMG22955,Clc1ccc(O)c(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c1,0.551501,diverse set
IMG22954,CN(Cc1ccc(cc1)[N+](=O)[O-])Cc1cccc2ccccc12,-0.228017,diverse set
IMG22867,CC1=NN(C(=O)c2cccc(c2)[N+](=O)[O-])C(C)(O)C1,-1.145269,diverse set
IMG22860,Brc1cccc(c1)C(=O)Nc1cccc(\N=C/c2cc(Br)ccc2O)c1,-0.405898,diverse set
IMG22947,Clc1ccc(cc1)C(=O)N/N=C1/CC2CCC/1(C)C2(C)C,1.265954,diverse set
IMG22859,O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1,0.480312,diverse set
IMG22946,COc1ccc(N/C=C/C(=O)c2ccccc2)c(OC)c1,-1.771967,diverse set
IMG22858,O=C(NC1CCCCC1)Nc1ccc(F)c(Cl)c1,3.605915,diverse set
IMG22945,OC(=O)C(=O)O.Cc1cc(OCCN2CCCC2)cc(C)c1Cl,1.34215,diverse set
IMG22857,O=C(N/N=C/c1cccnc1)COc1ccccc1C,-0.719967,diverse set
IMG22999,CN(Cc1ccc(cc1)[N+](=O)[O-])C1CCCCC1,1.859242,diverse set
IMG22861,Clc1ccc(OCC(=O)Nc2cccc(Br)c2)cc1,-1.15496,diverse set
IMG22948,O=C(Nc1ccccc1)C1CC=CCC1C(=O)O,3.989169,diverse set
IMG22996,Clc1ccc(/C=N\Nc2scc(n2)c2ccccc2)cc1,-0.304072,diverse set
IMG22908,CCCNC(=O)C(=O)N/N=C/c1ccccc1F,-0.500449,diverse set
IMG22995,Cl.CC(C)NC(C)C(=O)c1ccc2CCCCc2c1,-5e-05,diverse set
IMG22907,S=c1[nH]nc(Cc2ccccc2)[nH]1,0.001667,diverse set
IMG22994,CC(CCc1ccc(O)cc1)NCc1ccc(Br)cc1,-0.046708,diverse set
IMG22906,O=C(Nc1cccc(c1)c1cc2ccccc2oc1=O)c1ccccc1F,-0.918827,diverse set
IMG23098,CCCN(CCO)Cc1ccc(Cl)c(Cl)c1,-0.328674,diverse set
IMG23010,CCCN(CCO)Cc1ccc(cc1)C(C)C,0.156925,diverse set
IMG23097,CCOC(=O)N1CCN(CC1)Cc1ccc(OC)c(Br)c1,1.074178,diverse set
IMG23142,CCN(CC(=C)C)Cc1ccc(Cl)c(c1)[N+](=O)[O-],-0.005456,diverse set
IMG23054,CCCN(CCO)Cc1ccc(cc1)N(C)C,7.183135,diverse set
IMG23141,CN(C/C=C/c1ccccc1[N+](=O)[O-])CCc1ccccn1,0.929745,diverse set
IMG22892,O=C(Nc1ccccc1)Nc1ccc(C)c(Cl)c1,1.463532,diverse set
IMG22979,COc1ccc(cc1)C(=O)NN/C=C/C(=O)c1ccc(Br)cc1,-0.009329,diverse set
IMG22893,Cc1cccc(c1)C(=O)Nc1ccc(cc1)NC(=O)c1cccc(Br)c1,-0.202095,diverse set
IMG22980,CC/C(=N\NC(=O)c1ccccc1)/Cc1ccccc1,0.378572,diverse set
IMG22890,[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1,-1.451466,diverse set
IMG22891,O=C(Nc1ccc(I)cc1F)Nc1cccc2ccccc12,0.224397,diverse set
IMG22978,CCOC(=O)C(=CNc1cccc(C)c1)C(=O)OCC,-0.480533,diverse set
IMG22894,Clc1ccc(cc1)OCC(=O)Nc1cc(ccc1C)N(C)C,-0.327623,diverse set
IMG22981,COc1ccc(cc1)C(=O)NNC(=S)N,3.25767,diverse set
IMG23169,CN(Cc1ccccc1)Cc1ccccc1O,-0.237964,diverse set
IMG23082,CC1CCCN(C1)Cc1ccccc1[N+](=O)[O-],0.801995,diverse set
IMG23170,CN1CCCN(CC1)CC(c1ccccc1)c1ccccc1,0.427046,diverse set
IMG23083,CCN(CC(=C)C)Cc1ccccc1O,-0.92753,diverse set
IMG23171,CCOC(=O)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],-0.773364,diverse set
IMG23084,Cc1ccc(C)c(CN2CCC(CC2)C(=O)N)c1,0.908606,diverse set
IMG23172,CCN1CCN(CCCc2ccccc2)CC1,-0.765619,diverse set
IMG23085,CN(C)CCN(C)CC(c1ccccc1)c1ccccc1,0.947803,diverse set
IMG23173,OC1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,-0.639706,diverse set
IMG23086,CCCCN(Cc1ccccc1)Cc1ccc(C)o1,-0.1322,diverse set
IMG23042,CCCCN(C)Cc1ccc(cc1)[N+](=O)[O-],0.379445,diverse set
IMG23038,CCCN(CCO)Cc1cc(Br)ccc1OC,0.84599,diverse set
IMG23126,CCCCOc1ccc(cc1)CN1CCc2cc(OC)c(OC)cc2C1,-1.087795,diverse set
IMG23039,OCCN1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,1.298834,diverse set
IMG23127,CN(Cc1ccccc1)Cc1ccc(C)o1,0.517699,diverse set
IMG23040,CCCN(CCO)Cc1ccc(OCC)cc1,0.796717,diverse set
IMG23128,CN(Cc1ccccc1)Cc1c(O)ccc2ccccc12,1.460745,diverse set
IMG22998,CCN(CC(=C)C)Cc1ccc(o1)c1cccc(c1)[N+](=O)[O-],-0.790878,diverse set
IMG22911,O=C1C=C(NNC(=O)c2ccccn2)CC(C)(C)C1,-0.461062,diverse set
IMG22943,CCN(CC)CCN(C)C1CCC(CC)CC1,-0.865399,diverse set
IMG22856,Brc1cccc(c1)C(=O)N1N=C(C)CC1(C)O,-0.067933,diverse set
IMG22944,CCN(CCN(C)C)Cc1ccc(OC)cc1,1.472954,diverse set
IMG22866,C#CCOC1(OC(=O)c2ccccc12)c1ccccc1,3.542228,diverse set
IMG22953,Ic1ccc(OCCOC(=O)Nc2ccccc2)cc1,1.008236,diverse set
IMG22865,O=C1c2ccccc2C(=O)C1(N1CCOCC1)c1ccccc1,-0.677809,diverse set
IMG22952,Cl.CCN(CC)CC(=O)NC(C)c1ccccc1,2.597042,diverse set
IMG22864,CCOc1cc(ccc1O)\C=C1\SC(=O)NC/1=O,-0.405239,diverse set
IMG22951,Clc1ccc(O)c(/C=N\NC(=O)c2ccncc2)c1,-1.775442,diverse set
IMG22863,CCc1ccc(cc1)/C=C1\SC(=S)NC/1=O,-0.059006,diverse set
IMG22950,COc1ccc(Br)cc1CN1CCN(CC1)c1ccc(C)cc1,0.048502,diverse set
IMG22862,N=C1NC(=O)/C(=C/c2cccnc2)\S1,-0.200083,diverse set
IMG22949,Brc1cccc(c1)C(=O)NN/C=C/C(=O)c1ccccc1,-1.395925,diverse set
IMG22909,O=C1CS/C(=N\N=C(\C)/c2ccc(Br)cc2)/N1,-0.617136,diverse set
IMG23022,COc1ccc(CCC(C)Nc2ccc(F)c(F)c2)cc1,-0.174827,diverse set
IMG23110,COc1ccc(CCC(C)NC2CCCc3ccccc23)cc1,-0.450962,diverse set
IMG23023,CCC1CCC(CC1)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.837218,diverse set
IMG23111,CN(C)CCN(Cc1ccccc1)Cc1c(F)cccc1Cl,-0.291525,diverse set
IMG23024,Oc1ccc(cc1)CCC(C)NC1C2CC3CC(C2)CC1C3,-1.156917,diverse set
IMG23112,Clc1cccc(CN2CCOCC2)c1,-0.527158,diverse set
IMG23025,COc1cccc(c1)N1CCN(CC1)Cc1cccc(Br)c1,-0.016641,diverse set
IMG23113,CCCCN(C)Cc1cccc(c1)[N+](=O)[O-],0.16957,diverse set
IMG23026,COc1cc(OC)c(OC)cc1CN1CCOCC1,0.325482,diverse set
IMG22910,COc1ccc(cc1)NC(=O)Nc1ccc(OC)cc1,4.694086,diverse set
IMG22997,O=C(OCCOc1ccc(Cl)cc1Br)Nc1ccccc1,-0.334043,diverse set
IMG23145,Oc1ccc(cc1CN1CCCCC1)[N+](=O)[O-],-0.079659,diverse set
IMG23058,CC(CCC=C(C)C)CCN1CCN(CC1)c1ccccc1F,-0.348559,diverse set
IMG23144,O1CCN(CC1)Cc1cccc2ccccc12,0.311857,diverse set
IMG23057,CCC1CCC(NCCc2ccc(OC)cc2)CC1,-1.177069,diverse set
IMG23143,CN(C)CCN(Cc1ccc(Cl)cc1)Cc1ccccc1,-1.250532,diverse set
IMG23056,[O-][N+](=O)c1ccc(cc1)c1ccc(CN2CCN(CC2)Cc2ccccc2)o1,-0.701485,diverse set
IMG23055,CCOC(=O)N/N=C(\C)/c1ccc(F)cc1,-1.909697,diverse set
IMG23146,Clc1ccc(cc1)N1CCN(CC1)C\C(=C\c1ccccc1)\Cl,-0.629999,diverse set
IMG23059,COc1ccc(cc1)CN(C)C1CCCCC1,11.996596,diverse set
IMG22993,Brc1ccc(cc1)C(=O)NN/C=C/C(=O)c1ccccc1,0.0677,diverse set
IMG22850,O=C(c1ccccc1)c1ccccc1C(=O)N1CCOCC1,-0.545274,diverse set
IMG22937,O=C(N/N=C/c1cccc2ccccc12)C(=O)Nc1ccccc1C,2.104718,diverse set
IMG22848,O=C(NC1CCCCC1)Nc1cccc(c1)C(=O)C,-0.312954,diverse set
IMG22935,Ic1ccc(N/C=C/C(=O)c2ccccc2)cc1,1.331856,diverse set
IMG22849,Nc1ccc(cc1)c1oc2cc(C)cc(C)c2n1,1.294973,diverse set
IMG22936,O=C1C=C(NNC(=O)c2cccnc2)CC(C)(C)C1,-0.618496,diverse set
IMG22846,O=C(N/N=C/c1c(O)ccc2ccccc12)CCC(=O)Nc1ccc(Cl)cc1C,0.045602,diverse set
IMG22847,O=C(Nc1ccc(F)c(Cl)c1)Nc1cccc2ccccc12,-0.616788,diverse set
IMG22934,Cc1ccc(cc1)C(=O)CC(=O)c1ccccc1O,2.263603,diverse set
IMG23118,CCCN(CC1CC1)Cc1cc(ccc1Cl)[N+](=O)[O-],0.618075,diverse set
IMG23031,CCC1CCCCN1C/C=C/c1ccccc1[N+](=O)[O-],-0.27737,diverse set
IMG23115,COc1ccc2ccccc2c1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.185775,diverse set
IMG23028,CCOC(=O)N1CCN(CC1)Cc1ccc2ccccc2c1,-0.137399,diverse set
IMG23114,CCN(Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1,0.396283,diverse set
IMG23027,Brc1cccc(CN2CCC(CC2)C(=O)N)c1,-0.746127,diverse set
IMG23117,OCCN(CCO)Cc1c(Cl)cccc1Cl,0.336278,diverse set
IMG23030,CCN(CC(=C)C)Cc1ccc(O)cc1,0.179099,diverse set
IMG23116,C/C=C(\C)/CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],0.016767,diverse set
IMG23029,CCCCN(C)Cc1ccccc1OC,-0.639516,diverse set
IMG23159,OCCN(CCc1ccccc1)Cc1ccccc1,2.573698,diverse set
IMG23072,[O-][N+](=O)c1ccccc1/C=C\CN1CCN(C/C=C/c2ccccc2)CC1,-0.027946,diverse set
IMG23158,c1ccc(cc1)COc1ccc(cc1)CN1CCc2ccccc2C1,0.038086,diverse set
IMG23071,CCCN(CCO)Cc1ccc(cc1)[N+](=O)[O-],-0.013139,diverse set
IMG23161,COc1ccccc1/C=C\CN(C)CCN(C)C,-0.177802,diverse set
IMG23074,S1CCN(CC1)Cc1ccccn1,-0.179099,diverse set
IMG23160,CCN(CC(=C)C)Cc1cc(ccc1Cl)[N+](=O)[O-],0.12622,diverse set
IMG23073,CN1CCN(CC1)Cc1c2ccccc2cc2ccccc12,0.405239,diverse set
IMG23162,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccn1,-1.454841,diverse set
IMG23087,C=CCOc1ccccc1CN1CCC(O)CC1,0.012692,diverse set
IMG23174,CC(CCN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1,-0.005357,diverse set
IMG23175,CC(=O)c1ccc(cc1)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,1.865346,diverse set
IMG23043,CC1CCCN(C1)Cc1cccc(c1)[N+](=O)[O-],-1.034498,diverse set
IMG23131,CCN(CC)CCN(CC)Cc1ccc(Cl)cc1Cl,-1.052447,diverse set
IMG22880,Clc1ccc(cc1)NC(=O)Nc1ccc(I)cc1F,-0.29887,diverse set
IMG22967,COc1ccc(cc1)\C(=N\O)/C(=N\O)\c1ccc(OC)cc1,0.555035,diverse set
IMG22879,Clc1ccc(cc1)\C=N\c1cccc(c1)c1nc2ccccn2c1,5.507677,diverse set
IMG22882,Cc1ccc(cc1)C(=O)Nc1ccc(cc1)NC(=O)c1cccc(Br)c1,-0.413595,diverse set
IMG22969,Nc1ccc(cc1)C(=O)NN=C1CCCCCCCCCCC1,-1.547646,diverse set
IMG22881,CCOc1ccccc1NC(=O)Nc1ccccc1,-2.333289,diverse set
IMG22968,Clc1ccc(cc1)C(=O)/C=C\NNC(=O)c1ccncc1,0.402705,diverse set
IMG22883,OCC(C)(C)NC(=O)COc1ccc(Cl)cc1,-1.630307,diverse set
IMG22970,O=C1N=C(S/C/1=C/c1ccccc1Cl)N1CCOCC1,-1.474452,diverse set
IMG22895,Clc1ccc2nc(oc2c1)c1cccc(c1)NC(=O)c1ccccc1F,2.030206,diverse set
IMG22982,Clc1ccc(cc1)C(=O)NN/C=C/C(=O)c1ccccc1,-0.880356,diverse set
IMG22896,Cc1ccc(cc1)C1NC(=O)c2ccccc2O1,-0.790504,diverse set
IMG22983,CCC1CCC(CC1)N1CCN(CC1)c1cccc(Cl)c1,0.252305,diverse set
IMG22897,Fc1ccc(/C=N\NC(=O)C(=O)Nc2ccccc2C)cc1,1.201516,diverse set
IMG22984,CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1,-0.792222,diverse set
IMG22898,O=C1CS/C(=N\N=C(\C)/c2ccccc2)/N1,-1.876958,diverse set
IMG22985,Cc1ccc(/C=N\Nc2scc(n2)c2ccccc2)cc1,1.553776,diverse set
IMG22899,CCN(CC)Cn1nc(O)ccc1=O,-0.774592,diverse set
IMG22986,O=C(OCCOc1ccc(Cl)cc1Cl)Nc1ccccc1,-1.437981,diverse set
IMG22855,C=CCNC(=O)COc1ccc(Cl)cc1,-0.368708,diverse set
IMG22942,Brc1ccc(OCCOC(=O)Nc2ccccc2)cc1,0.21497,diverse set
IMG22851,OC(=O)c1cc(nc2ccccc12)c1cccs1,-0.213931,diverse set
IMG22938,Cc1ccc(cc1)C(=O)/C=C\NNC(=O)c1ccccc1,-0.786239,diverse set
IMG22852,S=C1NC2(CCCC2)NN1c1ccccc1,-0.540505,diverse set
IMG22939,COC(=O)c1ccc(cc1)CN1CCN(CC1)c1ccccc1,1.593489,diverse set
IMG22853,Brc1ccc(cc1)c1csc(n1)N1CCOCC1,5.348604,diverse set
IMG22940,Clc1ccc(cc1)C1(O)CC(=NN1C(=O)c1ccccc1O)C(F)(F)F,0.237196,diverse set
IMG22854,Brc1ccc(/C=N\NC(=O)c2cccnc2)o1,-0.691657,diverse set
IMG22941,O=C(Nc1ccccc1)c1[nH]cnc1C(=O)Nc1ccccc1,-0.846244,diverse set
IMG22875,OC(=O)CC1S/C(=N\N=C/c2cccs2)/NC1=O,-1.588323,diverse set
IMG22962,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\N=C\c1c[nH]c2ccccc12,0.003261,diverse set
IMG22876,Cc1ccc(o1)C(=O)Nc1ccc2ccccc2c1,7.648003,diverse set
IMG22963,Oc1ccc(cc1)\C=C1\C(=NOC/1=O)C,-0.300761,diverse set
IMG22977,CCN(CC(=C)C)Cc1cc(Cl)ccc1[N+](=O)[O-],-0.703265,diverse set
IMG22976,Fc1ccc(cc1)C1=CCN(CC1)Cc1ccc(cc1)N(C)C,0.076053,diverse set
IMG22889,COc1ccc(cc1)C(=O)NNC1=CC(=O)CC(C)(C)C1,-1.152966,diverse set
IMG22960,COc1cccc(c1)C(=O)NN/C=C/C(=O)c1ccccc1,-2.267242,diverse set
IMG23102,C=CCOc1ccccc1CN1CCC(CC1)C(=O)OCC,0.620504,diverse set
IMG23015,CCCN(CCO)Cc1cccc(Br)c1,-0.003002,diverse set
IMG23101,OCCN1CCN(CCCc2ccccc2)CC1,0.079659,diverse set
IMG23014,OCC1CCCN1Cc1cccc(C)c1,-0.968659,diverse set
IMG23100,CCOC(=O)N1CCN(CC1)Cc1ccccc1Br,-1.711194,diverse set
IMG23013,CCOc1ccccc1N1CCN(CC1)Cc1cc(F)ccc1F,0.385201,diverse set
IMG23099,CCCN(CCO)C1CCCC(C)C1,-2.9e-05,diverse set
IMG23012,CN1CCC(CC1)N(C)Cc1cc(F)ccc1F,1.484319,diverse set
IMG23011,c1ccc(cc1)n1ncc2c(N/N=C/c3cccs3)ncnc12,0.587874,diverse set
IMG23120,Cc1cccc(CN2CCOCC2)c1,0.005456,diverse set
IMG23032,Clc1c(cccc1Cl)CN1CCOCC1,0.802823,diverse set
IMG23119,COc1cc(CN2CCCCCC2)cc(I)c1O,0.005357,diverse set
IMG23164,c1ccc(CCCN2CCN(CC2)c2ccccn2)cc1,-0.508624,diverse set
IMG23076,CCOC(=O)N1CCN(CC1)Cc1ccc(SC)cc1,0.288742,diverse set
IMG23163,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)CC1CCCCC1,0.582461,diverse set
IMG22933,CCOC(=O)CN(C)Cc1ccc(Cl)c(Cl)c1,-0.478854,diverse set
IMG22932,COc1cc([N+](=O)[O-])c(CN2CCC(CC2)N2CCCCC2)cc1OC,-1.258371,diverse set
IMG22845,CC1=NN(C(=O)c2cccnc2)C(C)(O)C1,-1.084439,diverse set
IMG23135,OCCN1CCN(CC1)CC1CC2C=CC1C2,-0.776644,diverse set
IMG23048,COc1ccccc1CN1CCCC1,0.314569,diverse set
IMG23133,CN(CCc1ccccc1)Cc1cc(Br)cc(Br)c1O,0.009329,diverse set
IMG23046,CCN1CCN(CC1)C1CCC(C)C1,-0.076645,diverse set
IMG23134,COc1ccc(CN2CCOCC2)c(C)c1C,0.553113,diverse set
IMG23047,COc1cccc(CCNC2C3CC4CC(C3)CC2C4)c1,-0.495204,diverse set
IMG23044,C/C(=N\NC(=O)c1ccccc1Cl)/c1ccncc1,0.593678,diverse set
IMG23132,COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(OC)c1,-1.55306,diverse set
IMG23045,[O-][N+](=O)c1cccc(c1)c1ccc(CN2CCCCC2)o1,-1.627548,diverse set
IMG23151,CCCN(CCO)C/C=C/c1ccccc1OC,-0.960912,diverse set
IMG23064,COc1ccccc1/C=C\CN1CC(C)OC(C)C1,2.508382,diverse set
IMG23149,CCN(CC(=C)C)Cc1ccccc1[N+](=O)[O-],-0.003385,diverse set
IMG23062,CCOc1cc(ccc1OC)CN1CCCC1,2.30212,diverse set
IMG23150,CC(O)CN(CC(C)O)Cc1cccc(Cl)c1,0.939661,diverse set
IMG23063,CCN1CCN(CC1)Cc1ccc(cc1)N(CC)CC,-1.711655,diverse set
IMG23147,Ic1cc(CN2CCc3ccccc3C2)c(O)c(I)c1,-1.182704,diverse set
IMG23060,COc1cc(CCN(C)Cc2ccncc2)ccc1OC,0.013139,diverse set
IMG23148,Cc1ccccc1CN1CCOCC1,0.417607,diverse set
IMG23061,CCN(CC)CCN(CC)Cc1c(Cl)cccc1Cl,-0.001667,diverse set
IMG23125,COc1ccc(CN2CCOCC2)c(OC)c1,-0.038086,diverse set
IMG23165,O=C(N\N=C(\C)/C=C\c1ccccc1)CCC(=O)Nc1ccccc1C,-1.08521,diverse set
IMG23078,[O-][N+](=O)c1cccc(c1)c1ccc(CN2CCN(CC2)c2ccccc2)o1,-0.224397,diverse set
IMG23077,Cc1ccc(cc1)C(=O)Oc1ccc(Cl)cc1C(=O)C,1.061528,diverse set
IMG23167,COc1ccc(CN2CCCCC2C)c(C)c1C,-1.161406,diverse set
IMG23080,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)Cc1ccccc21,-0.339121,diverse set
IMG23166,CCN(Cc1ccc(cc1)N(C)C)Cc1ccccc1,-0.769889,diverse set
IMG23079,OCC1CCCN1Cc1ccccc1C(F)(F)F,1.014739,diverse set
IMG22987,COc1cc(CNC2CCC(C)C2)cc(OC)c1,-0.803632,diverse set
IMG23168,OC(=O)C(=O)O.c1ccc(/C=C\CN2CCN(CC2)c2ccccn2)cc1,0.002973,diverse set
IMG23081,OCCN(Cc1ccccc1)Cc1ccccc1C,0.003002,diverse set
IMG22900,Clc1ccc(cc1)C(=O)NNC1=CC(=O)CC(C)(C)C1,-0.006165,diverse set
IMG22988,CCN(Cc1ccccc1)Cc1cc(Br)c(OC)cc1OC,-0.335881,diverse set
IMG23041,CCCCN(C)Cc1cccc(O)c1,-1.346455,diverse set
IMG22885,Clc1ccc(cc1)C1NC(=O)c2ccccc2O1,0.868598,diverse set
IMG22972,COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)OC(F)(F)F,0.040805,diverse set
IMG22884,O=C(Nc1cccc(c1)NC(=O)c1ccccc1F)c1ccccc1,0.571638,diverse set
IMG22971,Cc1cccc(c1)C(=O)NN/C=C/C(=O)c1ccccc1,-0.935972,diverse set
IMG22887,COc1ccc(cc1)N\N=C(\Cl)/C(=O)C,0.873329,diverse set
IMG22974,Clc1ccccc1/C=N\Nc1scc(n1)c1ccccc1,-0.060676,diverse set
IMG23104,CCOC(=O)CN(C)Cc1ccc(OC)cc1OC,-0.046609,diverse set
IMG22973,Brc1ccc(/N=C\c2ccc3OCOc3c2)c(c1)C(=O)O,0.866881,diverse set
IMG22965,COc1cccc(c1)N1CCN(CC1)Cc1ccccc1OC,-0.008149,diverse set
IMG22878,COc1cccc(c1)C(=O)NNC1=CC(=O)CC(C)(C)C1,1.101084,diverse set
IMG22888,CCC(C)NC(=O)C1CC1c1ccccc1,-0.986091,diverse set
IMG23107,Fc1ccc(cc1)N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,-0.178059,diverse set
IMG23020,CCN(CC)CCN(CC)Cc1ccc(Cl)c(Cl)c1,-0.605854,diverse set
IMG22839,Brc1ccc(cc1)NC1(OC(=O)c2ccccc12)c1ccccc1,0.152939,diverse set
IMG22926,CCCCNC(=O)C(=O)Nc1cc(C)ccc1C,-0.002973,diverse set
IMG22836,O=C(Nc1ccc(F)c(Cl)c1)Nc1cccc(Cl)c1,1.172609,diverse set
IMG22923,CCN(CC)CCOc1ccc(C)cc1C,2.9e-05,diverse set
IMG22835,COC(=O)c1c(NC(=O)c2ccccc2)sc2CCCCc12,-0.81502,diverse set
IMG22838,O=C(Nc1ccc(cc1)c1nc2ccccc2s1)c1ccccc1F,3.08437,diverse set
IMG22925,O=C1C=C(Nc2ccccc2C)CC(C)(C)C1,-0.855585,diverse set
IMG22924,Brc1ccc(N/C=C/C(=O)c2ccccc2)cc1,5.303622,diverse set
IMG22921,Fc1ccc(F)c(CN2CCN(CC2)c2ccc(cc2)C(=O)C)c1,1.537533,diverse set
IMG22834,COc1ccc(cc1)C(=O)N1N=C(C)CC1(O)C(C)(C)C,-0.003254,diverse set
IMG22922,CCCCN(Cc1ccccc1)Cc1cc(OC)c(OC)cc1[N+](=O)[O-],1.225865,diverse set
IMG22844,Clc1ccc(cc1)OCC(=O)N1CCCCC1,-1.073448,diverse set
IMG22931,O=C(OCCOc1ccccc1Br)Nc1ccccc1,1.069066,diverse set
IMG22841,CCC1(C)NN(c2ccccc2)C(=S)N1,0.157708,diverse set
IMG22840,O=C(Nc1ccc(Cl)c(Cl)c1)NC(C)c1ccccc1,0.016631,diverse set
IMG22927,Clc1ccc(cc1)C(=O)NN/C=C/C(=O)C(C)(C)C,0.067857,diverse set
IMG22843,Ic1ccc(/C=N\NC(=O)c2cccnc2)o1,-1.240513,diverse set
IMG22842,Clc1ccc(C(=O)N/N=C2\C(=O)Nc3ccccc/23)c(Cl)c1,10.723322,diverse set
IMG22929,CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)C(F)(F)C(F)(F)C(F)(F)F,-1.714612,diverse set
IMG22872,Clc1ccc(cc1)OCC(=O)N(C)Cc1ccccc1,1.714928,diverse set
IMG22959,OCN1C(=S)S/C(=C/c2ccc(C)cc2)/C1=O,-1.246888,diverse set
IMG22868,Clc1ccc(/C=N\NC(=O)c2ccoc2C)c(Cl)c1,5.891126,diverse set
IMG22869,O=C(Nc1cccc(Cl)c1)Nc1ccc(I)cc1F,-2.721326,diverse set
IMG22956,CC(=O)N(C1CCCCC1)C1=C(Cl)C(=O)c2ccccc2C1=O,0.7826,diverse set
IMG22870,O=C(NCCc1ccccc1)NC1CCCCC1,0.076645,diverse set
IMG22957,O=C(/C=C\NNC(=O)c1ccccc1O)c1ccccc1,-0.305031,diverse set
IMG22871,Brc1cccc(c1)C(=O)Nc1ccc(cc1)\N=C/c1c(O)ccc2ccccc12,1.528689,diverse set
IMG22958,O=C(NN=C1CCCCCCCCCCC1)c1cccnc1,1.953473,diverse set
IMG23105,OCCN(Cc1ccc(cc1)c1ccccc1)Cc1ccccc1,5e-05,diverse set
IMG23018,CN1CCCN(CC1)C\C(=C\c1ccccc1)\C,-0.812116,diverse set
IMG23106,C=CCOc1ccccc1CN1CCCCCC1,-0.771623,diverse set
IMG23019,COc1ccc2ccccc2c1CN1CCCN(C)CC1,-0.305269,diverse set
IMG22905,Clc1ccc(OCC(=O)Nc2cccc(C)c2)cc1,-0.938403,diverse set
IMG22992,COc1ccccc1C(=O)NNC(=S)N,-0.00313,diverse set
IMG22904,Cc1cccc(c1)NC1(OC(=O)c2ccccc12)c1ccccc1,-0.189341,diverse set
IMG22991,CC/C(=N\NC(=O)c1ccc(Cl)cc1)/Cc1ccccc1,0.858977,diverse set
IMG22903,O=C(NC1CCCCC1)Nc1ccc(C)c(Cl)c1,6.464559,diverse set
IMG22990,CCOC(=O)c1ccc(N/C=C2\CCCCC/2=O)cc1,2.185795,diverse set
IMG22902,Ic1ccc(NC(=O)NC2CCCCC2)c(F)c1,1.951869,diverse set
IMG22989,O=C(N/N=C/c1ccncc1)c1ccc(Cl)c(Cl)c1,2.494008,diverse set
IMG22901,O=C(NCc1ccco1)c1ccc(cc1)C(C)(C)C,1.678959,diverse set
IMG23016,CN(C)CCN(C)Cc1cc(Cl)ccc1O,0.172458,diverse set
IMG22886,O=C1CCC(=O)N1CN1CCOCC1,-2.283538,diverse set
IMG23017,Oc1ccc(cc1CN1CCOCC1)[N+](=O)[O-],0.625301,diverse set
IMG22966,Clc1cccc(Cl)c1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-1.099234,diverse set
IMG22975,O=C(OCCOc1ccccc1Cl)Nc1cccc(Cl)c1,-0.71418,diverse set
IMG23089,Fc1ccc(cc1)N1CCN(CC1)CC(c1ccccc1)c1ccccc1,-1.093306,diverse set
IMG23002,COC(=O)c1ccc(cc1)CN1CCCC(C)C1,1.314856,diverse set
IMG23090,[O-][N+](=O)c1ccccc1/C=C\CN1CCN(CC1)Cc1ccc2OCOc2c1,-1.640707,diverse set
IMG23003,CCC1CCC(CC1)NC1CCN(CC1)Cc1ccccc1,0.58453,diverse set
IMG23000,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl,-1.288375,diverse set
IMG23088,COc1ccc(cc1NCc1ccc2OCOc2c1)c1ccccc1,-0.317442,diverse set
IMG23001,COc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],1.011021,diverse set
IMG23091,CCN1CCN(CC1)Cc1cc(I)cc(I)c1O,-1.099862,diverse set
IMG23004,CCOC(=O)C1CCN(CC1)Cc1ccc(cc1)C(=O)OC,-0.320416,diverse set
IMG23124,CN(C)CCN(C)Cc1ccccc1O,-1.044217,diverse set
IMG23037,CCOC(=O)N1CCN(CC1)Cc1ccc(F)c(Br)c1,1.449948,diverse set
IMG23121,CN(C)CCN(C)C1Cc2ccccc2C1,-1.197099,diverse set
IMG23034,COc1ccc(cc1)CC(C)NCc1ccc(Br)cc1,-0.492169,diverse set
IMG23033,O=C(N/N=C/c1c(F)cccc1Cl)Cc1ccc(Cl)cc1,-1.388614,diverse set
IMG23123,CCOC(=O)N1CCN(CC1)Cc1ccc(O)c(OC)c1,-1.273295,diverse set
IMG23036,COc1cccc(c1)N1CCN(CC1)Cc1ccccc1[N+](=O)[O-],0.016641,diverse set
IMG23122,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)Cc1ccncc1,-0.414127,diverse set
IMG23035,COc1cccc(c1)N1CCN(CC1)Cc1ccc(Cl)cc1,-1.279519,diverse set
IMG23095,O1CCN(CC1)Cc1ccc2ccc3cccc4ccc1c2c34,0.002148,diverse set
IMG23008,CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],1.092036,diverse set
IMG23094,CN1CCN(CC1)CCC(C)c1ccccc1,-0.16148,diverse set
IMG23007,CCOC(=O)C1CCN(CC1)Cc1ccc(cc1)OCc1ccccc1,-0.505996,diverse set
IMG23093,CCCN(CCO)Cc1ccc(Cl)cc1,-0.052255,diverse set
IMG23006,Oc1cccc(c1)CN(C)C1CCCCC1,2.17849,diverse set
IMG23092,CCOC(=O)C1CCN(CC1)Cc1cccc(OCc2ccccc2)c1,0.685687,diverse set
IMG23005,COc1ccc(cc1)CN(C)Cc1ccccc1,-0.30084,diverse set
IMG23096,Clc1ccc(CN2CCOCC2)c(Cl)c1,-0.027822,diverse set
IMG23009,COc1ccc(CN2CCCCC2)c(OC)c1C,0.012033,diverse set
IMG23065,CCCCN(C)Cc1cccc(OC)c1OC,0.003254,diverse set
IMG23152,CCCN(CC1CC1)Cc1cc(Cl)ccc1[N+](=O)[O-],-0.326562,diverse set
IMG23153,CCN(Cc1ccccc1)Cc1ccccc1[N+](=O)[O-],3.258859,diverse set
IMG23140,Cc1ccsc1CN1CCOCC1,0.451279,diverse set
IMG23053,[O-][N+](=O)c1ccccc1CN1CCCC1,1.738203,diverse set
IMG23139,Fc1ccc(cc1)N1CCN(CC1)Cc1c(Cl)cccc1Cl,-0.142285,diverse set
IMG23052,COc1ccccc1/C=C\CN(C)C1CCN(C)CC1,0.635836,diverse set
IMG23138,CN1CCCN(CC1)Cc1c(Cl)cccc1Cl,-0.61768,diverse set
IMG23051,COc1cc(CN2CCOCC2)cc(OC)c1,-0.650429,diverse set
IMG23137,CCCN(CCO)Cc1c(F)cccc1Cl,-0.040805,diverse set
IMG23050,Cc1ccc(CN2CCc3ccccc3C2)o1,2.501708,diverse set
IMG23136,CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1,-0.705814,diverse set
IMG23049,CCN(CC)c1ccc(cc1)CN1CCOCC1,-0.133506,diverse set
IMG22877,O=C(NC1CCCC1)C1CC1c1ccccc1,0.644425,diverse set
IMG22964,Ic1ccc(OCCOC(=O)Nc2cccc(C)c2)cc1,-0.486615,diverse set
IMG23021,CN1CCN(CC1)Cc1c(F)cccc1Cl,-0.149195,diverse set
IMG23108,CCCCN(C)Cc1ccccc1[N+](=O)[O-],-0.634894,diverse set
IMG23109,CC(=O)Nc1ccc(cc1)CN1CCOCC1,-0.634794,diverse set
IMG22873,O=C(Nc1ccc(cc1)c1cc2ccccc2oc1=O)c1ccccc1F,-1.850817,diverse set
IMG22874,O=C1N=C(S/C/1=C/c1ccccc1O)N1CCOCC1,-0.774439,diverse set
IMG22961,Cc1ccc(cc1)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F,-0.822815,diverse set
IMG23157,OCCN(Cc1ccccc1)Cc1ccccc1,1.058441,diverse set
IMG23070,CCN1CCN(CC1)Cc1cc(Br)ccc1O,-1.1239,diverse set
IMG23066,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Cl)c(Cl)c1,-0.221257,diverse set
IMG23154,COc1cc(/C=N\Nc2nnc(c3ccccc3)c(n2)c2ccccc2)ccc1OC,1.37321,diverse set
IMG23155,OCCN(Cc1ccccc1)Cc1cccs1,-1.42914,diverse set
IMG23068,CN(Cc1cccc(c1)[N+](=O)[O-])Cc1cccc2ccccc12,-1.826881,diverse set
IMG23156,CCOC(=O)N1CCN(CC1)Cc1ccc(Cl)cc1Cl,-1.820657,diverse set
IMG23069,COc1ccccc1N1CCN(CC1)C1CCC(C)C1,1.495765,diverse set
IMG22831,O=C1CCC(=O)N1CNc1ccc(cc1)c1ccccc1,-0.666175,diverse set
IMG22918,CC1=NN(C(=O)C(C)C)C(O)(C1)C(F)(F)F,-0.009893,diverse set
IMG22832,CCOC(=O)\C(=N\O)/C1=NC(C)(C)Cc2ccccc12,0.931857,diverse set
IMG22919,O=C(Cc1ccc(cc1)N(C)C)NC(C)Cc1ccccc1,-0.002148,diverse set
IMG22829,COc1ccc(Cl)cc1NC(=O)NC1CCCCC1,-0.149252,diverse set
IMG22916,CC/C(=N\NC(=O)c1ccc(N)cc1)/Cc1ccccc1,0.681391,diverse set
IMG22830,CCCC1NN(C(=S)N1)c1ccccc1,-0.008175,diverse set
IMG22917,CC(C)COC(=O)Oc1cccc(C)c1,-0.212435,diverse set
IMG22833,O=C(COc1ccc(Cl)cc1)Nc1ncccn1,-0.148146,diverse set
IMG22920,Cc1ccc(cc1)c1csc(N/N=C\c2ccccc2)n1,0.7473,diverse set
IMG22824,COc1cc(OC)c(OC)cc1C1NC(=S)NC(=C1C(=O)C)C,-0.045602,diverse set
IMG22825,O=C(NC1CCCCC1)Nc1cc(C)ccc1F,4.28028,diverse set
IMG22912,CCCCOc1ccc(cc1)S(=O)(=O)N1CCOCC1,-0.633505,diverse set
IMG22826,Clc1cccc(c1)NC(=O)Nc1cc(ccc1Cl)C(F)(F)F,-0.248275,diverse set
IMG22913,Clc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1,3.734787,diverse set
IMG22827,Cc1ccc2nc(oc2c1)c1cccc(c1)NC(=O)c1ccccc1F,1.047885,diverse set
IMG22914,Cc1ccc(cc1)C(=O)NNC1=CC(=O)CC(C)(C)C1,1.628552,diverse set
IMG22828,Clc1ccc(cc1)NC1(OC(=O)c2ccccc12)c1ccccc1,-0.480595,diverse set
IMG22915,Cc1ccc(C)c(c1)NC(=O)C(=O)N/N=C/c1ccccc1Cl,-0.168856,diverse set
IMG23307,CN(C)CCN(Cc1ccccc1)Cc1cccc(Br)c1,-0.914544,diverse set
IMG23306,COc1cc(CNc2cccc(Cl)c2C)cc(OC)c1OC,-0.022249,diverse set
IMG23219,Clc1ccc([N+](=O)[O-])c(CN2CCCC2)c1,0.949674,diverse set
IMG23212,CCOC(=O)C1CCN(CC1)Cc1c(F)cccc1Cl,-0.24181,diverse set
IMG23299,CCCN(CCO)Cc1ccc(F)cc1,1.694424,diverse set
IMG23211,NC(=O)C1CCN(CC1)Cc1ccccc1,-0.590765,diverse set
IMG23298,CN(C/C=C/c1ccccc1[N+](=O)[O-])CCN(C)C,-0.694983,diverse set
IMG23210,Fc1cccc(Cl)c1CN1CCOCC1,-0.314997,diverse set
IMG23297,O=C(N/N=C/C1CCC=CC1)c1ccccc1,2.322075,diverse set
IMG23209,Brc1ccc(O)c(c1)C(=O)N/N=C/c1ccccc1Cl,-0.052109,diverse set
IMG23351,c1ccc(cc1)C1CCC(NCc2ccc3OCOc3c2)CC1,-1.651097,diverse set
IMG23213,Clc1cccc(Cl)c1CN1CCN(CC1)c1ccccc1,0.788662,diverse set
IMG23300,CCC1CCCCN1Cc1ccc(OC)c(C)c1,0.08841,diverse set
IMG23348,COc1ccc(CNc2ccc(F)c(Cl)c2)c(OC)c1,-1.26994,diverse set
IMG23260,CCCCN(Cc1ccccc1)Cc1ccccc1OC,0.148716,diverse set
IMG23347,C=CCOc1ccccc1CNc1ccccc1F,-0.421557,diverse set
IMG23259,Fc1ccc(cc1)N1CCN(CC1)CC1=CCC(CC1)C(=C)C,-0.478935,diverse set
IMG23346,COc1cc(OC)c(Br)cc1CNc1ccc(F)c(Cl)c1,0.875901,diverse set
IMG23258,CCCN(CCO)Cc1ccc(SC)cc1,-1.555076,diverse set
IMG23450,O=C(N/N=C/c1ccc(C)o1)Cc1ccc(Cl)cc1,0.0,diverse set
IMG23362,Clc1ccc(cc1)C1SCCN1C(=O)c1ccc(cc1)[N+](=O)[O-],-0.683859,diverse set
IMG23449,[O-][N+](=O)c1cc(ccc1C)C(O)(C(F)(F)F)C(F)(F)F,3.590258,diverse set
IMG23494,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1ccc(Cl)cc1Cl,-1.388795,diverse set
IMG23406,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1,1.374743,diverse set
IMG23493,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1,0.103047,diverse set
IMG23244,Oc1ccccc1CN1CCCCC1,2.143499,diverse set
IMG23331,NC(=O)C1CCN(CC1)CC1CCC=CC1,0.690299,diverse set
IMG23245,CN1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,0.993586,diverse set
IMG23332,CCCN(CC1CC1)Cc1cc(Br)ccc1OC,-0.667465,diverse set
IMG23242,CC/C(=N\NS(=O)(=O)C)/c1ccccc1,-0.765243,diverse set
IMG23243,Brc1cccc(CN2CCOCC2)c1,-1.327904,diverse set
IMG23330,O=C(N/N=C/c1cccs1)COc1ccccc1[N+](=O)[O-],0.110073,diverse set
IMG23246,O1CCN(CC1)CC(c1ccccc1)c1ccccc1,-1.273453,diverse set
IMG23333,O1CCN(CC1)CCc1ccccc1,0.124711,diverse set
IMG23521,C/C(=N/NS(=O)(=O)C)/CCc1ccccc1,0.042156,diverse set
IMG23434,Nc1ccc(cc1)C(=O)N/N=C/c1ccccc1Cl,0.738895,diverse set
IMG23522,[O-][N+](=O)c1ccccc1OCCN1CCOCC1,1.521117,diverse set
IMG23435,O=C(N/N=C/c1cccc(C)c1O)COc1cccc(C)c1,-0.433267,diverse set
IMG23523,COc1ccc(cc1Br)C(=O)Nc1cc(ccc1Br)C(F)(F)F,-0.076114,diverse set
IMG23436,CCN(CC)CCOc1ccc(CC)cc1,-0.255276,diverse set
IMG23524,COC(=O)c1ccc(/C=N\Nc2nnnn2c2ccccc2)cc1,-0.32495,diverse set
IMG23437,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccc(cc1)N(C)C,-0.761144,diverse set
IMG23525,O=C(N/N=C/c1cccs1)COc1cc(C)ccc1C(C)C,1.296872,diverse set
IMG23438,C/C(=N/NS(=O)(=O)C)/C=C\c1ccccc1,-0.265815,diverse set
IMG23481,Brc1cc(/C=N\NCc2ccccc2)c(O)c(Br)c1,4.040504,diverse set
IMG23394,Ic1cccc(c1)C(=O)N/N=C/c1ccncc1,-0.370033,diverse set
IMG23390,O=C(N/N=C/C1CCC=CC1)c1cccc(c1)[N+](=O)[O-],-1.763512,diverse set
IMG23478,Clc1ccc(cc1)C1SCCN1C(=O)c1cccc(c1)[N+](=O)[O-],0.817352,diverse set
IMG23391,O=C(c1ccccc1)c1coc2ccccc2c1=O,-0.987145,diverse set
IMG23479,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)c(Br)c1,-0.030446,diverse set
IMG23392,Cc1ccc(/C=N\NC(=O)c2cc(Br)ccc2O)cc1,1.738921,diverse set
IMG23480,O=C(N/N=C/c1ccncc1)Cc1ccc(Cl)cc1,-1.628263,diverse set
IMG23350,OCCN(CCO)Cc1ccc(SC)cc1,-1.358349,diverse set
IMG23263,OCCN(CC1CCCCC1)Cc1ccccc1,-0.23654,diverse set
IMG23295,COc1ccccc1CNc1cccc(F)c1,-0.610086,diverse set
IMG23208,COc1ccc(CN(C)CCc2ccccc2)c(C)c1C,0.211949,diverse set
IMG23296,CCN(CC)CCN(C)Cc1ccccc1OC,-0.003513,diverse set
IMG23218,C1CCN(CC1)Cc1cccc(c1)Oc1ccccc1,-0.024591,diverse set
IMG23305,COc1cc(OC)ccc1CNc1cccc(F)c1,-0.860093,diverse set
IMG23217,CC(CCN1CCN(CC1)c1ccccc1Cl)c1ccccc1,0.978948,diverse set
IMG23304,COc1ccc(cc1NCc1cccs1)c1ccccc1,1.115369,diverse set
IMG23216,CC(=C)C1CCC(=CC1)CN1CCN(CC1)c1ccccc1,-0.463712,diverse set
IMG23303,COc1ccc(Br)cc1CNc1ccccc1SC,-0.134664,diverse set
IMG23215,[O-][N+](=O)c1ccccc1/C=C\CN1CCN(CC1)c1ccccn1,0.257618,diverse set
IMG23302,COc1ccc(CNc2cccc(F)c2)cc1Br,-0.336074,diverse set
IMG23214,COc1ccc2ccccc2c1CN1CCN(CC1)c1ccccc1F,2.179214,diverse set
IMG23301,CCN1CCN(CC1)C(C)CCc1ccccc1,-0.166281,diverse set
IMG23261,CC1(C)C2CC=C(CN3CCN(CC3)c3ccccc3)C1C2,0.242395,diverse set
IMG23374,COc1ccc(Br)c(/C=N\NC(=O)Cc2ccccc2)c1,1.419826,diverse set
IMG23462,O=C(COc1ccccc1)Nc1cccc(C)c1,-0.103047,diverse set
IMG23375,O=C(CCC(=O)Nc1ccccc1)N/N=C(\C)/c1ccccc1,-0.491816,diverse set
IMG23463,CCOC(=O)/C(=N\Nc1c(Cl)cccc1Cl)\C(=O)C,-0.422142,diverse set
IMG23376,Brc1ccc(/C=N\NC(=O)c2ccc(cc2)C(C)(C)C)cc1,-0.617698,diverse set
IMG23464,COc1ccc(cc1)OCC(=O)N1CCOCC1,-0.430925,diverse set
IMG23377,Clc1ccc(cc1)n1ncnc1c1ccc(cc1)[N+](=O)[O-],0.180918,diverse set
IMG23465,COc1ccc(c(OC)c1)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OC1CCCC1,-0.08841,diverse set
IMG23378,CCOc1cc(Br)cc(/C=N\NC(=O)COc2cccc(C)c2)c1O,-1.186799,diverse set
IMG23262,c1ccc(cc1)CN1CCN(CC1)CC1CC2C=CC1C2,1.037498,diverse set
IMG23349,COc1ccccc1CCNC1CCCC(C)C1,-1.296872,diverse set
IMG23497,O=C(N/N=C/c1c[nH]c2ccccc12)COc1ccc(Cl)cc1Cl,0.0,diverse set
IMG23410,Brc1ccc(cc1)C(=O)N/N=C\c1cc(Cl)ccc1O,-0.587252,diverse set
IMG23496,O=C(/C=C\c1cccc(c1)NC(=O)c1cccs1)c1ccccc1,-1.040425,diverse set
IMG23409,COc1ccc(CCC(C)Nc2cccc(SC)c2)cc1,-1.835528,diverse set
IMG23495,[I-].OC(c1ccccc1)c1n(C)c2ccccc2[n+]1C,-2.220199,diverse set
IMG23408,O=C(N\N=C\C=C/c1ccccc1)CNC(=O)c1ccco1,-3.058628,diverse set
IMG23407,O=C(NN=C1CCCCCCC1)c1sc2ccccc2c1Cl,0.052109,diverse set
IMG23498,O=C(N/N=C/c1ccccc1)Cc1ccc(Cl)cc1,-0.556806,diverse set
IMG23411,Oc1ccc(/C=N\NC(=O)c2cc(Br)ccc2O)cc1,4.190391,diverse set
IMG23345,c1ccc(cc1)C1CCC(CC1)N1CCN(CC1)c1ccccc1,0.296261,diverse set
IMG23202,CCOC(=O)N1CCN(CC1)Cc1c(F)cccc1Cl,-1.298043,diverse set
IMG23289,CCN(CC(=C)C)Cc1ccc(cc1)[N+](=O)[O-],1.748875,diverse set
IMG23200,CCOC(=O)C1CCCN(C1)Cc1c(F)cccc1Cl,-0.429168,diverse set
IMG23287,CCCN(CCO)Cc1ccc2n(CC)c3ccccc3c2c1,0.365935,diverse set
IMG23201,[O-][N+](=O)c1ccc(cc1)CN1CCOCC1,-0.529873,diverse set
IMG23288,CCCCOc1ccc(cc1)CN1CCOCC1,1.556247,diverse set
IMG23198,Brc1ccc(cc1)C(=O)N/N=C\c1cccc(C)c1O,0.409261,diverse set
IMG23199,COc1ccccc1/C=C\CN1CCN(CC1)c1ccccc1,0.745921,diverse set
IMG23286,CCC(CO)/N=C/c1cccc(O)c1,-0.663952,diverse set
IMG23470,Brc1ccc(cc1)C(=O)N/N=C\c1cc(C)ccc1O,-0.287478,diverse set
IMG23383,Fc1cccc(c1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OC1CCCCC1,0.697911,diverse set
IMG23467,Cc1ccc(cc1)\N=C/c1ccc(C)cc1O,-0.21312,diverse set
IMG23380,O=C(CNC(=O)c1ccccc1)N/N=C(\C)/c1ccccc1,0.530459,diverse set
IMG23466,Cc1ccc(OCCOCCN2CCCCC2)c(C)c1,-0.492987,diverse set
IMG23379,O=C(N/N=C/c1ccncc1)c1ccoc1C,0.203752,diverse set
IMG23469,Oc1ccc(cc1)\C=N/c1cccc(c1)C(F)(F)F,0.039228,diverse set
IMG23382,CCCCOc1ccc(cc1)S(=O)(=O)N1CCCCC1,0.952016,diverse set
IMG23468,CCOC(=O)N/N=C(\C)/c1ccccc1O,1.337272,diverse set
IMG23381,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1,-0.190872,diverse set
IMG23511,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccncc1,-1.230711,diverse set
IMG23424,O=C(N/N=C/c1cccs1)CNC(=O)c1ccccc1Br,-0.187359,diverse set
IMG23510,O=C(N/N=C/c1ccc(O)c(I)c1)COc1cccc(C)c1,-0.01171,diverse set
IMG23423,CCOC(=O)N1CCC(CC1)Nc1ccc(C)cc1,-1.563273,diverse set
IMG23513,Clc1ccc(c(Cl)c1)c1ncnn1c1ccc(cc1)[N+](=O)[O-],-0.978363,diverse set
IMG23426,CCOC(=O)c1c(N)sc(C(=O)N2CCCCC2)c1C,0.234198,diverse set
IMG23512,CCN1CCC(CC1)Nc1cccc(F)c1,0.169794,diverse set
IMG23425,O=C(N\N=C\Cc1ccccc1)c1ccccc1O,2.988369,diverse set
IMG23514,Oc1ccccc1/C=N\NC(=O)c1sc2ccccc2c1Cl,-0.405748,diverse set
IMG23439,O=C(N\N=C\C=C/c1ccccc1)CNC(=O)c1ccccc1,0.858336,diverse set
IMG23526,O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C\1C,-0.41336,diverse set
IMG23527,O=C(N/N=C/c1cc(C)ccc1O)COc1ccc(Cl)cc1Br,-1.005881,diverse set
IMG23395,O=C(N/N=C/c1ccc(F)cc1)COc1ccccc1C,-1.194411,diverse set
IMG23483,Clc1ccc(C(=O)N/N=C/c2ccncc2)c(O)c1,2.487185,diverse set
IMG23232,Cl/C(=C\c1ccccc1)/CN1CCN(CC1)c1cccc(Cl)c1,-1.635874,diverse set
IMG23319,O=C(N/N=C/c1ccccc1)\C=C\C(=O)O,-0.947332,diverse set
IMG23231,O=C(N/N=C(\C)/c1ccncc1)Cc1cc2ccccc2[nH]1,-0.623553,diverse set
IMG23234,CCC1CCCCN1Cc1ccc(OC)c(C)c1C,-0.363593,diverse set
IMG23321,[O-][N+](=O)c1ccccc1CN1CCOCC1,-0.975435,diverse set
IMG23233,Fc1cccc(Cl)c1CN1CCN(CC1)c1ccccc1,0.036886,diverse set
IMG23320,COc1cc(CCN(C)Cc2ccccn2)ccc1OC,0.082555,diverse set
IMG23235,CCCN(CCO)Cc1ccc(Br)cc1,-1.581423,diverse set
IMG23322,CCN(C/C=C/c1ccccc1[N+](=O)[O-])CC(=C)C,1.465495,diverse set
IMG23247,OCCN(Cc1ccccc1)Cc1ccccc1Cl,-1.231882,diverse set
IMG23334,COc1ccc(CNc2cccc(Cl)c2C)cc1C,0.919228,diverse set
IMG23248,Cc1ccc(CN2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])s1,-0.155742,diverse set
IMG23335,COc1ccc(cc1)CNc1ccc(F)c(Cl)c1,0.299774,diverse set
IMG23249,CCN(CC(=C)C)Cc1ccc(o1)[N+](=O)[O-],-0.577299,diverse set
IMG23336,COc1ccc2ccccc2c1CNc1ccc(F)cc1,0.20141,diverse set
IMG23250,CCOC(=O)C1CCCN(Cc2ccc(cc2)OCc2ccccc2)C1,-1.083167,diverse set
IMG23337,OCCN(CCO)Cc1ccc(cc1)C(C)C,0.702009,diverse set
IMG23251,OCCN(Cc1ccc(SC)cc1)Cc1ccccc1,-0.887611,diverse set
IMG23338,Clc1cc(NCc2cccc(c2)[N+](=O)[O-])ccc1F,-1.723113,diverse set
IMG23207,CCCCN(Cc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1,1.036327,diverse set
IMG23294,CN1CCN(CC1)C1CC2CCC1C2,-1.597817,diverse set
IMG23203,Oc1ccc(cc1)CN1CCOCC1,-0.806813,diverse set
IMG23290,CCCN1CCC(CC1)N(CCc1ccccc1)Cc1ccccc1,-0.754118,diverse set
IMG23204,Fc1ccccc1N1CCN(CC1)CC1=CCC2CC1C2(C)C,-0.480106,diverse set
IMG23291,C=CCOc1ccccc1CNc1ccc(F)c(Cl)c1,-0.024591,diverse set
IMG23205,COc1cc(CN2CCSCC2)cc(I)c1O,-0.601889,diverse set
IMG23292,COc1ccc2ccccc2c1CNc1cccc(F)c1,0.476593,diverse set
IMG23206,OCCN(Cc1ccccc1)Cc1cccc(c1)[N+](=O)[O-],-0.957871,diverse set
IMG23293,CCOc1cc(CNc2ccccc2SC)ccc1OC,0.077871,diverse set
IMG23227,[O-][N+](=O)c1ccc(cc1)CN1CCCCC1,0.491816,diverse set
IMG23314,Cc1cccc(NCc2ccc(cc2)[N+](=O)[O-])c1,-0.228343,diverse set
IMG23228,COc1ccccc1/C=C\CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-1.213147,diverse set
IMG23315,COc1ccccc1CNc1cccc(Cl)c1C,0.422142,diverse set
IMG23329,CN1CCN(CC1)C1CCCCCC1,0.462541,diverse set
IMG23328,COc1ccc(CCNC2CCCCCCC2)cc1,1.954384,diverse set
IMG23241,Cc1ccc(cc1)CN1CCOCC1,-1.570299,diverse set
IMG23312,OCCN(CCO)Cc1ccc(Cl)c(Cl)c1,0.789248,diverse set
IMG23454,O=C(N/N=C/c1cccs1)CNC(=O)c1cccc(Br)c1,0.25352,diverse set
IMG23367,Cc1ccc(O)c(c1)c1n[nH]c(c1)c1ccccc1[N+](=O)[O-],1.553319,diverse set
IMG23453,O=C(N/N=C/c1ccco1)CCC(=O)Nc1ccccc1,-0.988316,diverse set
IMG23366,Brc1cccc(c1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OC1CCCCC1,-1.125908,diverse set
IMG23452,O=C(CCc1ccccc1)N/N=C(\C)/c1ccncc1,-1.129421,diverse set
IMG23365,Cc1sc(C(=O)OCC)c2nn[nH]c(=O)c12,0.623553,diverse set
IMG23451,O=C(N/N=C/c1ccccc1F)C(=O)NCCc1ccccc1,-1.110099,diverse set
IMG23364,O=C(N/N=C/c1ccc(Cl)cc1)Cc1ccc(Cl)cc1,0.0,diverse set
IMG23363,[Br-].Brc1ccc(c(Br)c1)C(=O)Cn1nc[n+](N)c1,-0.936207,diverse set
IMG23472,COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(F)c1,0.857165,diverse set
IMG23384,CCCCCC(=O)Oc1ccc(cc1)c1ccccc1,-0.276354,diverse set
IMG23471,Clc1cc(/C=N\c2cccnc2)c(O)c(Cl)c1,0.550366,diverse set
IMG23516,Oc1ccc(cc1)\C=N/c1ccc(Cl)cc1,-0.90986,diverse set
IMG23428,Clc1ccc(cc1Cl)S(=O)(=O)N1CCOCC1,0.204923,diverse set
IMG23515,Cc1cc(OCCCN2CCCCC2)cc(C)c1,-0.167452,diverse set
IMG23285,COc1ccc(OC)c(CNc2ccc(F)c(Cl)c2)c1,0.478935,diverse set
IMG23284,Fc1ccc(cc1)N1CCN(CC1)C1CCC(CC1)c1ccccc1,-0.277525,diverse set
IMG23197,[O-][N+](=O)c1ccccc1/C=C\CN1CCSCC1,-0.204923,diverse set
IMG23487,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(cc1)N(C)C,0.363593,diverse set
IMG23400,Oc1ccc(cc1)C(=O)N/N=C/c1ccc(cc1)C(C)(C)C,-1.784005,diverse set
IMG23485,Oc1ccc(cc1)\C=N/c1cc(Cl)ccc1Cl,-1.169234,diverse set
IMG23398,CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(O)c1,1.333173,diverse set
IMG23486,OC(=O)COc1ccccc1\C=N\NC(=O)c1ccc(Br)cc1,-0.278696,diverse set
IMG23399,CCOc1nc(c2ccccc2)c([N+](=O)[O-])c(n1)c1ccccc1,-0.116514,diverse set
IMG23396,Cc1ccc(/C=N\NC(=O)c2c[nH]c3ccccc23)o1,-0.676247,diverse set
IMG23484,Nc1scc(n1)c1cc2ccccc2oc1=O,4.695674,diverse set
IMG23397,Fc1ccccc1/C=N\NC(=O)c1ccoc1C,4.157018,diverse set
IMG23503,Clc1ccc(O)c(c1)c1n[nH]c(c1)c1ccccc1Cl,0.143446,diverse set
IMG23416,O=C(N/N=C/c1c(F)cccc1Cl)c1ccc(cc1)C(C)(C)C,0.379401,diverse set
IMG23501,O=C(NN=C1CCC(CC1)c1ccccc1)c1cccnc1,-0.030446,diverse set
IMG23414,C/C(=N/NS(=O)(=O)C)/c1ccc2ccccc2c1,-1.258815,diverse set
IMG23502,Cc1cccc(c1)C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1C,-0.878829,diverse set
IMG23415,Oc1ccc(cc1)NC(=O)c1ccco1,-0.115928,diverse set
IMG23499,O=C(N\N=C\C=C/c1ccccc1)CNC(=O)c1ccccc1F,-2.760026,diverse set
IMG23412,O=C(N/N=C/c1ccc2OCOc2c1)CCC(=O)Nc1ccccc1,-1.163965,diverse set
IMG23500,C/C(=C\C(=O)NC1CC(C)(C)NC(C)(C)C1)/NC1CC(C)(C)NC(C)(C)C1,0.967238,diverse set
IMG23413,C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl,0.062063,diverse set
IMG23477,Oc1cccc(\C=N/c2c(=O)n(c3ccccc3)n(C)c2C)c1,-1.710818,diverse set
IMG23517,S=C(NNC(=O)c1cccc(c1)[N+](=O)[O-])NC1CCCCC1,-0.766999,diverse set
IMG23430,O=C(N/N=C/c1ccc(cc1)N(C)C)CNC(=O)c1ccco1,1.991856,diverse set
IMG23429,CCCC\C(=N\NC(=O)C(O)c1ccccc1)\C,1.805082,diverse set
IMG23519,CC(=O)OC1CC(C)(C)N(C(=O)C)C(C)(C)C1,1.603087,diverse set
IMG23432,Fc1cccc(c1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OC1CCCC1,0.2664,diverse set
IMG23518,O=C(N\N=C\C=C/c1ccccc1)CNC(=O)c1ccc2OCCOc2c1,0.262887,diverse set
IMG23431,Clc1ccc(OCCN2CCCC2)c2ccccc12,-0.082555,diverse set
IMG23339,COc1c(CNc2ccc(F)c(Cl)c2)ccc(OC)c1OC,-0.435609,diverse set
IMG23520,COc1ccccc1OCCN1CCOCC1,-0.452588,diverse set
IMG23433,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Cl)c1,0.997099,diverse set
IMG23252,c1ccc(nc1)CN1CCN(CC1)c1ccccn1,-1.112441,diverse set
IMG23340,O1CCN(CC1)CCNC1C2CC3CC(C2)CC1C3,1.969607,diverse set
IMG23393,O=C(N/N=C/c1ccco1)CNC(=O)c1cccc(F)c1,1.532827,diverse set
IMG23237,CCOC(=O)C1CCN(CC1)Cc1coc2c(Cl)cc(Cl)cc2c1=O,-0.014052,diverse set
IMG23324,Clc1ccc([N+](=O)[O-])c(CNc2ccc(F)c(F)c2)c1,-0.008197,diverse set
IMG23236,[O-][N+](=O)c1ccc(Cl)cc1CN(C)CCCC,1.457884,diverse set
IMG23323,CC(C)(C)C1CCC(CC1)N1CCN(CC1)c1ccccc1,0.01171,diverse set
IMG23239,CN(Cc1ccccc1)Cc1ccco1,0.857165,diverse set
IMG23326,CCCN1CCC(CC1)NC1CCCc2ccccc12,-1.55449,diverse set
IMG23456,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(cc1)N(C)C,-1.370059,diverse set
IMG23325,COCC(C)NC1CCN(CC)CC1,-1.155768,diverse set
IMG23317,OCCN(CCO)Cc1ccc(Br)cc1,-0.265815,diverse set
IMG23230,CCOC(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,0.706108,diverse set
IMG23240,Fc1ccccc1N1CCN(CC1)Cc1c(Cl)cccc1Cl,0.902834,diverse set
IMG23459,O=C(N/N=C/c1ccncc1)c1ccccc1Cl,0.054451,diverse set
IMG23372,CSc1ccc(\C=N\NC(=O)COc2ccc(Cl)cc2Br)cc1,-0.758802,diverse set
IMG23191,OCC1CCCN(C1)Cc1ccc2ccc3cccc4ccc1c2c34,0.983047,diverse set
IMG23278,CSc1ccc(cc1)CN1CCOCC1,-0.9163,diverse set
IMG23188,CCC1CCCCN1Cc1ccc(cc1)[N+](=O)[O-],-1.319707,diverse set
IMG23275,[Br-].O=C(C[n+]1ccc2ccccc2c1)c1ccc(cc1)c1ccccc1,-0.181504,diverse set
IMG23187,COc1ccc(cc1)n1c(C)cc2cc(ccc12)OC(=O)C,-0.906932,diverse set
IMG23190,C=CCOc1ccccc1CN1CCSCC1,0.702009,diverse set
IMG23277,[O-][N+](=O)c1ccc(cc1)N1CCN(CCc2ccccc2)CC1,-0.209607,diverse set
IMG23276,C1=CCC(CC1)CN1CCN(CC1)Cc1ccccc1,3.396459,diverse set
IMG23273,COc1c(cccc1OC)CNc1cccc(F)c1,0.007026,diverse set
IMG23186,OCCN1CCN(CC1)CC1=CCC(CC1)C(=C)C,-0.669807,diverse set
IMG23274,COc1ccc(Br)cc1CNc1cccc(F)c1,-0.585495,diverse set
IMG23196,C=CCOc1ccccc1CN(CC)Cc1ccccc1,0.019907,diverse set
IMG23283,COc1cccc(CNc2cccc(F)c2)c1,-1.415143,diverse set
IMG23193,CCN(CCN(C)C)CC(C)CCC=C(C)C,2.250645,diverse set
IMG23192,CCOC(=O)N1CCN(CC1)CC1CCCCC1,0.724843,diverse set
IMG23279,O=CN1CCN(CC1)Cc1cccc(Cl)c1,0.477764,diverse set
IMG23195,CCC1CCCCN1C/C=C/c1ccc(cc1)N(C)C,-1.374743,diverse set
IMG23194,CCOC(=O)C1CCCN(Cc2cccc(OCc3ccccc3)c2)C1,0.929767,diverse set
IMG23281,CCCN1CCC(CC1)N1CCC(O)CC1,-0.090166,diverse set
IMG23224,OCCN(Cc1ccccc1)Cc1cc(C)ccc1C,0.095436,diverse set
IMG23311,CCN(CC(=C)C)Cc1cc(OC)cc(OC)c1,-1.204364,diverse set
IMG23220,COc1ccccc1/C=N\NC(=O)c1ccco1,1.652854,diverse set
IMG23221,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)CC1CC2C=CC1C2,1.090193,diverse set
IMG23308,O=C(CCC(=O)Nc1ccc(Cl)cc1C)N/N=C(\C)/c1ccc(F)cc1,-0.469567,diverse set
IMG23222,CCOC(=O)N1CCN(CC1)Cc1ccc(Br)cc1,2.163406,diverse set
IMG23309,CC1CCCN(C1)Cc1cc(Cl)cc(Cl)c1O,-0.638776,diverse set
IMG23223,CCN(CC)c1ccc(cc1)CN1CCc2ccccc2C1,-0.635263,diverse set
IMG23310,CCN(C/C=C/c1ccccc1OC)Cc1ccccc1,-1.097218,diverse set
IMG23457,O=C(NCc1ccccc1)c1sc2nccc(N(C)C)c2c1N,0.030446,diverse set
IMG23370,Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Br)c1,1.500039,diverse set
IMG23458,CC(C)Oc1ccccc1C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCc1ccccc1,-0.068503,diverse set
IMG23371,Clc1cccc(/C=N\n2cnnc2)c1Cl,-0.055037,diverse set
IMG23257,OC1CCN(CC1)CCc1ccccc1,0.201996,diverse set
IMG23344,CCN(CC)C(=O)C1CCCN(C/C=C/c2ccccc2[N+](=O)[O-])C1,-0.498257,diverse set
IMG23256,[O-][N+](=O)c1cccc(CN2CCOCC2)c1,2.319147,diverse set
IMG23343,C/C=C(\C)/CN1CCN(CC1)c1ccccn1,0.05855,diverse set
IMG23255,[O-][N+](=O)c1ccccc1/C=C\CN1CCN(CC1)Cc1ccccc1,0.321437,diverse set
IMG23342,COc1ccccc1N1CCN(CC1)Cc1c(F)cccc1Cl,-0.082555,diverse set
IMG23254,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)CC1CCC=CC1,0.747092,diverse set
IMG23341,C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1,1.135861,diverse set
IMG23253,O=C(N/N=C(\C)/c1ccccc1)CNC(=O)c1ccccc1F,-0.938549,diverse set
IMG23368,Brc1ccc(cc1)C(=O)N/N=C\c1cc(Cl)cc(Br)c1O,-0.203752,diverse set
IMG23238,COc1ccccc1N1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,-0.435609,diverse set
IMG23369,Clc1ccc(cc1)/C(=N\NC(=O)c1ccc(O)cc1O)\C,-0.476593,diverse set
IMG23318,CN(C)CCN(Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1,-0.708449,diverse set
IMG23327,COc1ccc(cc1)CNc1cccc(F)c1,0.816766,diverse set
IMG23441,O=C(N/N=C/c1cccs1)CNC(=O)c1ccccc1,-0.379987,diverse set
IMG23354,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1,-0.425655,diverse set
IMG23442,O=C(Nc1cccc(c1)c1nc2ccccn2c1)c1ccc(cc1)[N+](=O)[O-],0.960213,diverse set
IMG23355,c1ccc(cc1)c1nnc(N/N=C/c2ccco2)nc1c1ccccc1,0.073187,diverse set
IMG23352,Cc1cc(ccc1N1C(=O)c2ccccc2C1=O)c1ccc(c(C)c1)N1C(=O)c2ccccc2C1=O,-0.78632,diverse set
IMG23440,O=C(N/N=C(\C)/c1ccco1)COc1cccc(C)c1,1.587864,diverse set
IMG23353,COc1cccc(\C=N\NC(=O)COc2ccc(C)cc2)c1,0.0,diverse set
IMG23443,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(OCC)c(OC)c1,-0.495915,diverse set
IMG23356,Cc1ccc(/C=N\NC(=O)c2ccc(Cl)c(Cl)c2)o1,-0.095436,diverse set
IMG23476,CCc1ccc(OCCOCCN2CCCC2)cc1,-0.706693,diverse set
IMG23389,Cc1ccc(cc1)C(=O)N/N=C/c1c(O)ccc2ccccc12,-2.104856,diverse set
IMG23473,O=C1CC(C)(C)CC2=C1C(c1ccc(o1)c1ccccc1[N+](=O)[O-])C1=C(O2)CC(C)(C)CC1=O,0.477764,diverse set
IMG23386,Oc1cccc(\C=N/c2cccc(Br)c2)c1,-2.00942,diverse set
IMG23385,Brc1ccc(cc1)\C=C1\SC(=S)N(NC(=O)c2cccc(c2)[N+](=O)[O-])C/1=O,-1.746533,diverse set
IMG23475,O=C(N/N=C/c1ccc2OCOc2c1)CCC(=O)Nc1ccc(I)cc1,0.0,diverse set
IMG23388,O=C(N/N=C/c1ccc(cc1)C(C)(C)C)c1cccnc1,-1.036912,diverse set
IMG23474,Fc1ccc(cc1)/C(=N\NS(=O)(=O)C)\C,0.308556,diverse set
IMG23387,Fc1ccc(cc1)C(=O)N/N=C/c1ccncc1,-0.036886,diverse set
IMG23447,Clc1cccc(Cl)c1/C=N\NC(=O)c1ccoc1C,0.680931,diverse set
IMG23360,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1cc(Br)c(O)c(OC)c1,-0.055037,diverse set
IMG23446,Brc1ccc(O)c(\C=N\c2cccc(c2)c2csc(C)n2)c1,0.480106,diverse set
IMG23359,O=C(N/N=C/c1cccc(c1)Oc1ccccc1)c1ccncc1,-0.148716,diverse set
IMG23445,CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(CC)cc1,-0.620625,diverse set
IMG23358,COc1cccc(/C=N\NC(=O)Cc2ccc(Cl)cc2)c1OC,-0.476593,diverse set
IMG23444,CC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12,-0.151058,diverse set
IMG23357,CC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Cl)c1,0.245908,diverse set
IMG23448,CC(C)c1ccc(/C=N\NC(=O)c2ccoc2C)cc1,0.354225,diverse set
IMG23361,Brc1ccc(cc1)C(=O)N/N=C\c1ccc(cc1)C(=O)O,-0.309142,diverse set
IMG23417,Clc1ccc(cc1)OCC(=O)NC12CC3CC(CC(C3)C2)C1,2.1031,diverse set
IMG23504,COc1ccc(cc1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC,3.079706,diverse set
IMG23505,COc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(cc1)N(C)C,0.388769,diverse set
IMG23492,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Br)c1,-0.135249,diverse set
IMG23405,O=C(N/N=C/c1ccccc1)c1ccc(cc1)C(C)(C)C,-0.648729,diverse set
IMG23491,[Br-].Cc1cc[n+](cc1)C(C)C(=O)c1ccc(Cl)cc1,0.641118,diverse set
IMG23404,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccn1,0.055037,diverse set
IMG23490,O=C(NN=C1c2ccccc2c2ccccc12)c1ccoc1C,1.339614,diverse set
IMG23403,O=C(CC(=O)c1ccccc1Cl)c1ccccc1O,0.411018,diverse set
IMG23489,[Na+].[O-]C(=O)CCCCCNC(=O)c1ccccc1Cl,-0.660439,diverse set
IMG23402,Brc1ccc(OCCN2CCCCC2)cc1,0.682688,diverse set
IMG23488,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Cl)c(Cl)c1,-0.190872,diverse set
IMG23401,O=C(N/N=C/c1ccncc1)COc1ccccc1C,-1.292774,diverse set
IMG23229,COc1ccc(CN2CCOCC2)cc1C,-1.767025,diverse set
IMG23316,OCCN(CCO)Cc1ccc(Cl)cc1,-0.054451,diverse set
IMG23373,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccncc1,-0.533972,diverse set
IMG23460,Brc1ccc(cc1)C(=O)N/N=C\c1cc(Br)cc(Br)c1O,-0.007026,diverse set
IMG23461,Clc1ccc(C(=O)N/N=C/c2ccc(cc2)C(C)C)c(O)c1,0.0,diverse set
IMG23225,CN(C)c1ccc(/C=C\CN2CCN(CC2)c2ccccc2)cc1,-2.111297,diverse set
IMG23226,CCCCN(C)Cc1cc(I)cc(I)c1O,0.014052,diverse set
IMG23313,Clc1ccc([N+](=O)[O-])c(CNc2ccc(F)c(Cl)c2)c1,0.769341,diverse set
IMG23509,O=C(N/N=C\c1ccc(o1)c1ccc(Br)cc1)COc1ccc(C)cc1,1.442075,diverse set
IMG23422,Cc1ccc(cc1)S(=O)(=O)Oc1cccc2ccc(=O)[nH]c12,-0.255862,diverse set
IMG23418,CCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Br)cc1,0.702009,diverse set
IMG23506,Clc1cccc(c1)OC(C)C(=O)N/N=C/c1cccc(Br)c1,-0.820865,diverse set
IMG23507,O=C(N/N=C/c1ccc2OCOc2c1)c1ccoc1C,1.408117,diverse set
IMG23420,Brc1ccc(cc1)C(=O)N/N=C\c1ccc(Br)o1,-0.286307,diverse set
IMG23508,Clc1ccccc1/C=N\NC(=O)c1c[nH]c2ccccc12,2.448542,diverse set
IMG23421,Clc1ccccc1/C=N\c1cccc(c1)C(=O)O,0.062648,diverse set
IMG23183,CCOC(=O)N1CCN(CCCc2ccccc2)CC1,-0.734211,diverse set
IMG23270,CC(C)(C)C1CCC(CC1)N1CCN(C/C=C/c2ccccc2)CC1,-0.55505,diverse set
IMG23184,CC(O)CN(CC(C)O)Cc1ccccc1,-0.790419,diverse set
IMG23271,COc1cccc(CNc2cccc(Cl)c2C)c1,-1.103659,diverse set
IMG23181,CCOC(=O)C1CCN(C/C=C/c2ccccc2[N+](=O)[O-])CC1,1.009394,diverse set
IMG23268,COc1ccc(cc1NCc1cc(OC)c(O)c(c1)[N+](=O)[O-])c1ccccc1,1.96141,diverse set
IMG23182,COc1ccccc1CN1CCOCC1,0.137006,diverse set
IMG23269,OCCN(CCO)Cc1ccc(cc1)N(C)C,-0.75646,diverse set
IMG23185,CCCN(CCO)Cc1cccc(Cl)c1Cl,1.353665,diverse set
IMG23272,Oc1ccc(cc1CNc1ccc(F)c(Cl)c1)[N+](=O)[O-],2.466692,diverse set
IMG23176,CCCCOC(=O)Nc1ccc(cc1)[N+](=O)[O-],0.876487,diverse set
IMG23177,CCN(Cc1ccccc1)Cc1cccc(c1)[N+](=O)[O-],3.311562,diverse set
IMG23264,CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1C(F)(F)F,0.103047,diverse set
IMG23178,Oc1ccc2ccccc2c1CN1CCN(CC1)Cc1ccccc1,0.337831,diverse set
IMG23265,CC(=C)C1CCC(=CC1)CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-1.115369,diverse set
IMG23179,CCOC(=O)C1CCCN(CCc2ccccc2)C1,-0.062648,diverse set
IMG23266,NC(=O)C1CCN(CC1)Cc1c(Cl)cccc1Cl,-0.524604,diverse set
IMG23180,CC(O)CN(CC(C)O)CC1CCC=CC1,-1.880026,diverse set
IMG23267,OCCN1CCN(CC1)CCc1ccccc1,-0.331976,diverse set
IMG23659,COc1ccc(cc1C)C(=O)c1ccc(Br)c(c1)[N+](=O)[O-],-0.141899,diverse set
IMG23658,[Cl-].Clc1ccc(/C=N\NC(=O)c2cc[n+](cc2)Cc2ccccc2)c(Cl)c1,0.029279,diverse set
IMG23571,Cc1ccc(c(O)c1)c1n[nH]c(c1)c1ccccc1Cl,4.556775,diverse set
IMG23564,O=C(CNC(=O)c1cccc(F)c1)N/N=C(\C)/c1ccccc1,-1.749176,diverse set
IMG23651,COc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,-1.756619,diverse set
IMG23563,O=C(CCC(=O)Nc1ccccc1)N/N=C1\CCCCC\1C,-0.974401,diverse set
IMG23650,Brc1ccc(cc1)/C(=N\NS(=O)(=O)C)\C,-0.061316,diverse set
IMG23562,Brc1ccc(cc1)C(=O)N/N=C\c1ccc(I)o1,-1.299264,diverse set
IMG23649,COc1ccc(\C=N/n2nnnc2N)cc1Br,1.904865,diverse set
IMG23561,COCC(C)NCc1c(F)cccc1F,-1.781818,diverse set
IMG23703,COc1ccccc1C1OC2(C3C1C(=O)N(c1ccccc1C)C3=O)C(=O)c1ccccc1C2=O,-1.907925,diverse set
IMG23565,CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1,0.053193,diverse set
IMG23652,O=C(N/N=C/c1ccncc1)CCC(=O)Nc1ccc(I)cc1C,-1.195825,diverse set
IMG23700,Clc1ccc(/C=N\NC(=O)c2ccc(=O)n(C)c2)c(Cl)c1,-0.536238,diverse set
IMG23612,Oc1ccccc1/C=N\Nc1nnc(c2ccccc2)c(n1)c1ccccc1,-1.035112,diverse set
IMG23699,O=C1NC(=O)/C(=C/c2cccc(OCc3ccc(cc3)[N+](=O)[O-])c2)\S1,1.061066,diverse set
IMG23611,Fc1cccc(c1)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCc1ccccc1,-1.69587,diverse set
IMG23698,CSc1ccccc1NC=C1C(=O)CC(C)(C)CC1=O,-0.965749,diverse set
IMG23610,Fc1ccc(cc1)S(=O)(=O)n1ccnc1C,-1.330583,diverse set
IMG23802,OC(=O)C1CCCN1C(=O)c1cncc(Br)c1,-1.071493,diverse set
IMG23714,[Br-].Clc1ccc(/C=N\NC(=O)c2cc[n+](cc2)CC(=O)c2ccccc2)c(Cl)c1,0.068078,diverse set
IMG23801,Cc1oc(=O)c2c(O)cc(=O)oc2c1,0.64712,diverse set
IMG23846,Brc1cc(/C=N\Nc2ccccn2)c(O)c(Br)c1,0.295131,diverse set
IMG23758,Oc1c(cccc1C)\C=N/c1ccc2CCc3cccc1c23,1.279959,diverse set
IMG23845,COC(=O)c1c(CC(C)C)c(C(=O)O)c(nc1C(F)(F)F)C(F)F,-2.628563,diverse set
IMG23596,[O-][N+](=O)c1c(nc(N/N=C/c2ccccc2)nc1c1ccccc1)c1ccccc1,0.002418,diverse set
IMG23683,O=C(N/N=C/c1ccco1)c1sc2ccccc2c1Cl,1.998708,diverse set
IMG23597,COc1ccc(OCCn2cncc2)cc1,-0.927101,diverse set
IMG23684,Cc1ccc(cc1)n1c(C)nc(=O)c(c2ccccc2)c1C,0.767635,diverse set
IMG23594,COc1ccc2c(c1)NC(C)(C)c1sn(c3cccc(OC)c3)c(=S)c21,0.89718,diverse set
IMG23595,Cc1ccc(cc1)/C(=N\NS(=O)(=O)C)\C,1.22499,diverse set
IMG23682,O=C(N/N=C\c1ccc(o1)c1cccc(Cl)c1Cl)CNc1ccc(C)cc1,-0.986906,diverse set
IMG23598,COc1ccccc1OCCn1cncc1,-0.053193,diverse set
IMG23685,O=C(Nc1cccnc1)c1ccccc1Cl,1.018943,diverse set
IMG23873,Cc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)n1,-1.333908,diverse set
IMG23786,Cc1ccc2OC(O)(CC(=O)c2c1)C(F)(F)F,-0.794723,diverse set
IMG23874,O/N=C(/CCC\C(=N\O)\c1ccc(F)cc1)\c1ccc(F)cc1,2.355495,diverse set
IMG23787,CC(=NOCC(=O)Nc1ccccc1C)C,0.387426,diverse set
IMG23875,Cc1ccc([N+](=O)[O-])c(OCCSc2nnnn2c2ccccc2)c1,1.596926,diverse set
IMG23788,Clc1cccc(CCNC=C2C(=O)CC(C)(C)CC2=O)c1,0.89344,diverse set
IMG23876,OCCNC(=O)C(=C(C)C)NC(=O)c1ccccc1,-1.083583,diverse set
IMG23789,Oc1c(cccc1C)/C=N\c1ccc(cc1)N1CCOCC1,0.550745,diverse set
IMG23877,CCCC\C(=N/NC(=O)C(O)c1ccc(Cl)cc1)\C,0.682934,diverse set
IMG23790,Clc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)c(Cl)c1,-0.016169,diverse set
IMG23746,[Cl-].Oc1ccc(/C=N\NC(=O)c2cc[n+](cc2)Cc2ccccc2)cc1,0.055082,diverse set
IMG23742,COc1ccc(\C=N/c2cc(Cl)c(N)c(Cl)c2)cc1OC,-0.568728,diverse set
IMG23830,COc1cc(ccc1OC)S(=O)(=O)NCc1ccco1,-0.977612,diverse set
IMG23743,COc1cc(\C=C/C(=O)c2ccc(I)cc2)ccc1OC,-1.243502,diverse set
IMG23831,COc1ccc(CNC2CCCC2)cc1C,-0.343488,diverse set
IMG23744,O=C(/C=C\Nc1ccccc1I)c1ccccc1,-0.273257,diverse set
IMG23832,O=C(N/N=C/c1cccc(Br)c1)COc1ccccc1Br,0.225617,diverse set
IMG23702,CC(CNC(=O)c1cncc(Br)c1)NC(=O)c1cncc(Br)c1,-1.272516,diverse set
IMG23615,O=C1CC(C)(C)CC(=O)C1=CNCCc1ccccc1F,-0.61361,diverse set
IMG23647,[Cl-].Brc1ccc(/C=N\NC(=O)c2cc[n+](cc2)Cc2ccccc2)cc1,-0.557961,diverse set
IMG23560,O=C(N/N=C/C(=C\c1ccccc1)\Br)CNC(=O)Cc1ccccc1,-0.982259,diverse set
IMG23648,Brc1ccc(cc1)/C(=N/c1cc(ccc1C)[N+](=O)[O-])\Sc1nc(C)cc(C)n1,-0.264908,diverse set
IMG23570,O=C(CNC(=O)c1ccc(Br)cc1)N/N=C(\C)/c1ccccc1,2.761432,diverse set
IMG23657,COc1ccc(Br)cc1/C=N\Nc1ccccn1,-0.562797,diverse set
IMG23569,COc1ccc(OCCOCCN2CCOCC2)cc1,-1.468704,diverse set
IMG23656,CCCC(=O)Nc1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1,1.539275,diverse set
IMG23568,O=C(ON=C1CC(C)(C)NC(C)(C)C1)c1ccccc1,-0.971265,diverse set
IMG23655,CCOC(=O)\C(=N\OC(=O)C)/C(=O)c1ccccc1,-0.113035,diverse set
IMG23567,Cc1ccc(c(O)c1)c1n[nH]c(c1)c1ccccc1,1.308104,diverse set
IMG23654,[I-].Brc1ccc(/C=N\NC(=O)c2cc[n+](C)cc2)cc1,1.264507,diverse set
IMG23566,O=C(Nc1ccc(cc1)\C=C/C(=O)c1ccccc1)Cc1cccs1,1.054417,diverse set
IMG23653,O=C1c2ccccc2C(=O)N1c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],0.360489,diverse set
IMG23613,O=C(N\N=C\C=C/c1ccccc1)c1ccccc1O,-0.449346,diverse set
IMG23726,Cc1ccn2c(c1)nc(c1ccccc1)c2NC(=O)c1ccccc1,1.330507,diverse set
IMG23814,Clc1ccc(Cl)c(c1)S(=O)(=O)Nc1ncccc1C,0.220139,diverse set
IMG23727,Cc1[nH]nc(C)c1Sc1ccccc1/N=C\c1ccc2OCOc2c1,-1.28181,diverse set
IMG23815,O=C1CC(C)(C)CC(=O)C1=CNCc1ccccn1,-0.662836,diverse set
IMG23728,COc1cccc(c1)C(=O)Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],-0.492716,diverse set
IMG23816,[O-][N+](=O)c1c(C)cc(C)c(c1C)S(=O)(=O)N1CCOCC1,-0.810704,diverse set
IMG23729,CCN1CCN(CC1)c1ccc(cn1)[N+](=O)[O-],1.053662,diverse set
IMG23817,O=Cc1ccc(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c(OC)c1,-0.095166,diverse set
IMG23730,CC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-],0.070647,diverse set
IMG23614,Clc1ccc(cc1)/C(=N\NC(=O)c1c[nH]c2ccccc12)\C,0.376432,diverse set
IMG23701,O=C1CC(C)(C)CC(=O)C1=CNC(c1ccccc1)c1ccccc1,-0.317156,diverse set
IMG23849,CCOC(=O)CSc1nc(C)cc(O)n1,0.19649,diverse set
IMG23762,O=C(/C=C\Nc1ccccc1Br)c1ccccc1,0.822906,diverse set
IMG23848,C\C=C\C=N/NC(=O)c1ccc(=O)n(C)c1,-0.274617,diverse set
IMG23761,O=C1CC(C)(C)CC(=O)C1=CNc1ccccc1F,1.133451,diverse set
IMG23847,O=C(N/N=C\c1ccc(Cl)cc1Cl)CNc1ccccc1C,0.608358,diverse set
IMG23760,O=C1CC(C)(C)CC(=O)C1=CNCc1ccccc1Cl,0.808588,diverse set
IMG23759,O=C(N/N=C/c1cccc(Br)c1)Cc1ccc(cc1)[N+](=O)[O-],-0.29294,diverse set
IMG23850,O=C(c1ccc([N+](=O)[O-])c(C)c1)N1CCCc2ccccc12,-0.016434,diverse set
IMG23697,O=C1CC(C)(C)CC(=O)C1=CNC12CC3CC(CC(C3)C2)C1,2.927283,diverse set
IMG23554,O=C(N/N=C/c1ccncc1)c1ccccc1F,-0.379303,diverse set
IMG23641,Oc1ccc(C(=O)N/N=C/c2c(Cl)cccc2Cl)c(O)c1,-0.854603,diverse set
IMG23552,O=C(N/N=C/c1[nH]ccc1)COc1cc(C)ccc1C(C)C,-0.787923,diverse set
IMG23639,O=C(CNC(=O)c1ccc2OCOc2c1)N\N=C(\C)/c1ccccc1,-0.029581,diverse set
IMG23553,Oc1ccc(cc1)\C=N/c1cccc(Br)c1,0.139481,diverse set
IMG23640,CCc1ccccc1NCN1C(=O)c2ccccc2C1=O,-0.332192,diverse set
IMG23550,O=C(N/N=C\c1cc(Br)cc(Cl)c1O)COc1ccc(C)cc1,0.10684,diverse set
IMG23551,COc1ccc(cc1)C(=O)c1coc2cc(C)ccc2c1=O,-0.029581,diverse set
IMG23638,COC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)N1CCCCC1,-0.075067,diverse set
IMG23822,NC(=O)NC1c2ccccc2c2ccccc12,0.537862,diverse set
IMG23735,COc1ccc(OC)c(\C=N/c2ccccc2Br)c1,-0.161242,diverse set
IMG23819,Clc1ccc(Cl)c(c1)S(=O)(=O)n1cncc1,-0.420218,diverse set
IMG23732,NNC(=O)CNc1ccccc1OC,-0.376621,diverse set
IMG23818,Oc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1,-0.860005,diverse set
IMG23731,CSc1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,0.14341,diverse set
IMG23821,C=CCNC(=S)N/N=C/c1ccc(O)cc1,0.009294,diverse set
IMG23734,OC(=O)c1ccc(/N=C\c2ccc(cc2)C(=O)O)cc1,0.096186,diverse set
IMG23820,O=C(N/N=C/c1cccc(OCc2ccccc2)c1)C1CC1,0.059162,diverse set
IMG23733,COC(=O)c1ccc(cc1)\C=N/c1ccccc1Sc1c(C)n[nH]c1C,0.593624,diverse set
IMG23863,COc1ccc(cc1)\C(=N\O)/CCC/C(=N\O)/c1ccc(OC)cc1,-0.308618,diverse set
IMG23776,Clc1ccccc1/C=N\c1ccccc1Sc1c(C)n[nH]c1C,0.044466,diverse set
IMG23862,O=C1CC(C)(C)CC(=O)C1=CNc1ccc2cn[nH]c2c1,-1.986354,diverse set
IMG23775,Cc1ccc(cc1)OCc1nnc(N)s1,-1.9114,diverse set
IMG23865,S=C1NC(=C(C(=O)Nc2cccc(C)c2)C(N1)c1cc(Br)ccc1O)C,-1.890773,diverse set
IMG23778,O=C1CS/C(=C/C(=O)c2ccc(Cl)cc2)/N1,0.82676,diverse set
IMG23864,Brc1ccc(NCc2cccc(c2)[N+](=O)[O-])c(C)c1,-1.995648,diverse set
IMG23777,COc1ccc(CCNc2ccc(cn2)[N+](=O)[O-])cc1,0.240993,diverse set
IMG23866,Cc1nc2ccccc2n1Cc1ccc(cc1)C(C)(C)C,-1.207461,diverse set
IMG23791,COCC(C)NC=C1C(=O)CC(C)(C)CC1=O,1.62443,diverse set
IMG23878,O=C(N/N=C/c1ccc(C)o1)COc1ccc(C)c(C)c1,1.120266,diverse set
IMG23879,c1csc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc32)c1,5.591396,diverse set
IMG23747,Cc1ccc(cc1)N/C(=N\OCc1ccccc1)/c1nonc1N,-0.315985,diverse set
IMG23835,Cc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)c(C)c1,1.329827,diverse set
IMG23584,COc1ccc(cc1)S(=O)(=O)N1CCOCC1,-1.719973,diverse set
IMG23671,O=C(N/N=C/c1cccs1)COc1ccc(Cl)cc1,0.400951,diverse set
IMG23583,ClC(=CC1C(C(=O)Nc2ccccc2)C1(C)C)Cl,2.285036,diverse set
IMG23586,CS(=O)(=O)N\N=C\C=C/c1ccccc1,-1.860398,diverse set
IMG23673,O=C1CC(C)(C)CC(=O)C1=CNCc1cccc(c1)C(F)(F)F,-0.165662,diverse set
IMG23585,O=C(N/N=C/c1ccccn1)c1ccccc1,-0.002418,diverse set
IMG23672,CC(=O)N1c2cc(ccc2CCc2ccccc12)[N+](=O)[O-],-0.946255,diverse set
IMG23587,COc1ccc(cc1)CC(C)Nc1cccc(SC)c1,0.406202,diverse set
IMG23674,COC(=O)c1ccc(cc1)OP(=O)(SC(C)C)Oc1ccc(cc1)C(=O)OC,-2.080764,diverse set
IMG23599,O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccoc1C,7.911491,diverse set
IMG23686,Cc1[nH]nc(C)c1Sc1ccccc1\N=C/c1c(O)ccc2ccccc12,-0.983846,diverse set
IMG23600,C/C(=C/c1ccc(cc1)C(C)C)/C=N\NS(=O)(=O)C,-0.500461,diverse set
IMG23687,CC(Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1ccco1,3.169787,diverse set
IMG23601,Oc1ccc(cc1)\C=N/c1nc2ccccc2s1,-0.613421,diverse set
IMG23688,O=C1CC(C)(C)CC(=O)C1=CNCCc1ccccn1,-1.147883,diverse set
IMG23602,O=C(N\N=C\C=C/c1ccccc1)CNC(=O)c1cccc(F)c1,0.746063,diverse set
IMG23689,NNC(=O)COc1ccccc1C(C)(C)C,-1.197751,diverse set
IMG23603,CCC(CO)/N=C/c1ccc(O)cc1,-0.439825,diverse set
IMG23690,O=C1CC(C)(C)CC(=O)C1=CNCCC1=CCCCC1,-0.359696,diverse set
IMG23559,Clc1ccccc1/C=N\NC(=O)c1ccoc1C,0.7815,diverse set
IMG23646,Brc1ccc(OCc2nnc(N)s2)c(Br)c1,0.242656,diverse set
IMG23555,COc1ccc(cc1)CC(C)Nc1cccc(F)c1,-0.770771,diverse set
IMG23642,O=C(/C=C\Nc1cccc(c1)[N+](=O)[O-])c1ccccc1,1.320685,diverse set
IMG23556,COc1ccc2occ(C(=O)C)c2c1,0.875608,diverse set
IMG23643,Cc1ccc(cc1)NC(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-],2.53419,diverse set
IMG23557,Clc1cccc(c1)C(=O)NCCCn1cncc1,-0.011069,diverse set
IMG23644,COc1ccccc1CNc1ccc(cn1)[N+](=O)[O-],1.466135,diverse set
IMG23558,COc1ccc(cc1NC(=O)C(F)(F)F)C(=O)Nc1ccccc1,-0.199021,diverse set
IMG23645,O=Cc1ccc(cc1)OCc1ccccc1Cl,-0.285913,diverse set
IMG23579,Clc1ccc(cc1)S(=O)(=O)n1ccnc1C,0.011069,diverse set
IMG23666,COc1ccc(\C=N/c2ccccc2Sc2c(C)n[nH]c2C)cc1OC,-0.059162,diverse set
IMG23580,Clc1ccc(/C=N\NC(=O)c2ccco2)cc1,3.38222,diverse set
IMG23667,O=C1N\C(=N\c2ccccc2Cl)\S/C/1=C/c1cc(ccc1Cl)[N+](=O)[O-],-0.418518,diverse set
IMG23681,COc1ccccc1N1CCN(CC1)c1ccc(cn1)[N+](=O)[O-],0.675341,diverse set
IMG23680,Cc1cc(Oc2ccccc2)nc(N)n1,-2.093609,diverse set
IMG23593,Cc1cc(C)n(n1)S(=O)(=O)c1ccc2ccccc2c1,-0.660985,diverse set
IMG23664,COc1ccc(cc1)\C=C1\SC(=S)N(C)C/1=O,0.104875,diverse set
IMG23806,Cc1cc(C)nc(SCC(=O)N2CCOCC2)n1,-0.536729,diverse set
IMG23719,O=C1CC(C)(C)CC(=O)C1=CNC1CCCCCC1,2.414468,diverse set
IMG23805,Brc1cccc(CNC=C2C(=O)CC(C)(C)CC2=O)c1,-0.788036,diverse set
IMG23718,CN(CCc1ccccc1)c1ccc(cn1)[N+](=O)[O-],-0.006876,diverse set
IMG23804,[I-].Brc1ccc(/C=N\NC(=O)c2ccc[n+](C)c2)cc1,1.062011,diverse set
IMG23717,COc1cccc(c1)C(=O)Nc1ccc(cc1)c1ccccc1,-0.005818,diverse set
IMG23803,COc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(OC)c2)cc1,-0.06668,diverse set
IMG23716,O=c1[nH]c2ccc(c3cccc1c23)S(=O)(=O)N1CCOCC1,-0.640168,diverse set
IMG23715,COc1ccc(/C=N\NC(=O)C(=O)NC(C)c2ccccc2)cc1,0.26997,diverse set
IMG23824,COc1cc(/C=N\c2ccccc2)cc(OC)c1O,-1.052906,diverse set
IMG23736,CCOC(=O)COc1ccccc1\C=C1\SC(=N)NC/1=O,-0.068078,diverse set
IMG23823,Clc1ccc(C(=O)Nc2ccc(cc2)\N=C/c2ccccc2O)c(Cl)c1,-1.036472,diverse set
IMG23868,[O-][N+](=O)c1c(C)cc(C)c(c1C)S(=O)(=O)N1CCCCC1,0.141899,diverse set
IMG23780,CC(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1,1.126727,diverse set
IMG23867,Oc1ccc(C(=O)N/N=C/c2cccs2)c(O)c1,0.777307,diverse set
IMG23637,Cc1ccc(cc1)\C=N/c1ccccc1Sc1c(C)n[nH]c1C,0.225693,diverse set
IMG23636,Oc1ccccc1C(=O)\C=C(\NCc1ccccc1)/C(F)(F)F,-0.686335,diverse set
IMG23549,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,-0.801145,diverse set
IMG23839,O=C(Oc1cccc2cccnc12)c1ccc([N+](=O)[O-])c(C)c1,-0.758795,diverse set
IMG23752,Br/C(=C\c1ccccc1)/C=N\NC(=O)c1cccnc1,0.644966,diverse set
IMG23837,COc1ccc(/C=N\OCC(=O)N2CCOCC2)cc1,-0.398004,diverse set
IMG23750,Clc1cc(/C=N\Nc2ccccc2)c(O)c(Cl)c1,3.331218,diverse set
IMG23838,O=C1CC(C)(C)CC(=O)C1=CNCc1ccccc1Br,-0.391128,diverse set
IMG23751,COc1ccc(OC)c(\C=N/c2ccccc2Cl)c1,-1.312147,diverse set
IMG23748,Cc1ccc(C)c(c1)NC(=O)C1C(C=C(Cl)Cl)C1(C)C,-0.10684,diverse set
IMG23836,Cc1ccc(c(C)c1)N1C(=O)CC(N2CCN(CC2)C(c2ccccc2)c2ccccc2)C1=O,-1.990926,diverse set
IMG23749,CCOC(=O)c1ccc(\N=C/c2ccc3OCOc3c2)cc1,0.066227,diverse set
IMG23855,O=C1CSC(=S)N1c1ccc(cc1)[N+](=O)[O-],-0.311867,diverse set
IMG23768,O=C1CCCC/C/1=C\Nc1cc(ccc1C)[N+](=O)[O-],2.0839,diverse set
IMG23853,Cc1ccc2cc(C)c(N/N=C/c3c[nH]c4ccccc34)nc2c1,-0.326337,diverse set
IMG23766,Brc1ccc(cc1)C(=O)/C=C\NCC(=O)c1ccccc1,1.446074,diverse set
IMG23854,Cc1ccc(C)c(NCc2cccc(c2)[N+](=O)[O-])c1,0.088026,diverse set
IMG23767,O=C1CC(C)(C)CC(=O)C1=CNc1ccc2CCCc2c1,2.341327,diverse set
IMG23851,COc1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1Br,-1.400248,diverse set
IMG23764,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(=O)n(C)c1,-0.242089,diverse set
IMG23852,Clc1ccc(Br)c(c1)S(=O)(=O)N1CCCCC1,-1.424691,diverse set
IMG23765,[O-][N+](=O)c1ccc(nc1)N1CCc2ccccc2C1,2.023264,diverse set
IMG23829,OCCCNC=C1C(=O)CC(C)(C)CC1=O,1.986959,diverse set
IMG23869,OCCNC(=O)C(=O)Nc1ccc(C)cc1,-0.253763,diverse set
IMG23782,COc1ccccc1NS(=O)(=O)c1c(C)cc(C)c([N+](=O)[O-])c1C,-0.053533,diverse set
IMG23781,Clc1ccc(OCC(=O)Nc2cccnc2)cc1,-1.000317,diverse set
IMG23871,O=C(CSc1nc(C)cc(O)n1)Nc1ccccc1,-1.129862,diverse set
IMG23784,O=C1CC(C)(C)CC(=O)C1=CNCc1ccco1,-1.741394,diverse set
IMG23870,O=C(Nc1ccc(cc1)\N=C/c1ccccc1O)c1ccccc1,-0.672507,diverse set
IMG23783,COc1cccc(c1)n1sc2c(c3cc(OC)ccc3NC2(C)C)c1=S,-0.038157,diverse set
IMG23691,Cc1[nH]nc(C)c1Sc1ccccc1\N=C/c1ccccc1[N+](=O)[O-],-1.160312,diverse set
IMG23872,CC(=O)Nc1ccc(cc1)OC(=O)c1ccc([N+](=O)[O-])c(C)c1,0.359393,diverse set
IMG23785,O=C(N/N=C/c1ccccc1I)c1ccco1,-0.093768,diverse set
IMG23604,C/C(=N\NC(=O)c1ccccc1Cl)/c1cccs1,0.272312,diverse set
IMG23692,O=C(Nc1ccc(Cl)c(N)c1)CC(=O)C(C)(C)C,0.989664,diverse set
IMG23745,S=C1NC(=O)/C(=C/c2cccc(I)c2)\N1,-0.615952,diverse set
IMG23589,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1Cl,-1.588502,diverse set
IMG23676,CCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1,0.07008,diverse set
IMG23588,COc1ccc(cc1)c1[nH]nc(c1)c1cc(C)ccc1O,0.478965,diverse set
IMG23675,CCOC(=O)c1ccc(\N=C/c2cccc(Br)c2)cc1,-1.452912,diverse set
IMG23591,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(CC)cc1,-0.960951,diverse set
IMG23678,c1ccc(cn1)c1nnc2c3ccccc3CC3(CCCCC3)n12,0.344848,diverse set
IMG23808,CC1CCN(CC1)S(=O)(=O)c1ccc2ccc(C)cc2c1,0.221424,diverse set
IMG23677,CCOC(=O)c1c(/C=C\C(=O)c2ccc(I)cc2)ccc(OC)c1OC,1.168435,diverse set
IMG23669,Fc1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,0.237896,diverse set
IMG23582,CC(=O)Nc1ccccc1/C=C\c1ccc2c(C)ccc(O)c2n1,-1.114864,diverse set
IMG23592,c1ccc(nc1)c1nc2ccccc2nc1c1ccccn1,-0.135174,diverse set
IMG23811,COc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)cc(OC)c1OC,-0.367932,diverse set
IMG23724,O=C1CC(C)(C)CC(=O)C1=CNN1CCOCC1,0.016169,diverse set
IMG23543,Clc1ccc(/C=N\NC(=O)c2cc(Br)ccc2O)cc1,1.039759,diverse set
IMG23630,O=C(CSc1nc2sc3CCCCc3c2c(=O)n1c1ccccc1)c1cccs1,1.49292,diverse set
IMG23540,CC(=O)Nc1ccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)cc1,-1.395903,diverse set
IMG23627,COc1ccc(Br)cc1CNCCc1cccc(F)c1,-0.203441,diverse set
IMG23539,O=C1CC(N2CCN(CC2)C(c2ccccc2)c2ccccc2)C(=O)N1c1ccccc1,1.371158,diverse set
IMG23542,O=C(Oc1cc(OC(=O)C(C)C)c2ccccc2c1)C(C)C,-0.143636,diverse set
IMG23629,Clc1ccc(cc1)\C=N/c1ccc(NC(=O)c2ccccc2)c(Cl)c1,3.872254,diverse set
IMG23628,COc1ccc(Cl)cc1/N=C\c1ccc(O)cc1,4.484352,diverse set
IMG23625,CN(CCc1ccccn1)c1ccc(cn1)[N+](=O)[O-],2.330258,diverse set
IMG23538,COc1ccc(CCC(C)Nc2cccc(C)c2)cc1,-0.105706,diverse set
IMG23626,O=C(OCC(=O)c1ccccc1)COc1cc(C)ccc1[N+](=O)[O-],-0.47156,diverse set
IMG23548,C/C(=C\c1ccc(cc1)C(C)C)/C=N\NC(=O)c1ccncc1,-1.049053,diverse set
IMG23635,[O-][N+](=O)c1ccc(nc1)N1CCSCC1,-0.504692,diverse set
IMG23545,Brc1cccc(/C=N\NC(=O)c2ccc(cc2)C(C)(C)C)c1,-0.181227,diverse set
IMG23544,Oc1ccc(/C(=N\NC(=O)c2c[nH]c3ccccc23)\C)c(O)c1,-0.434914,diverse set
IMG23631,COc1ccccc1CCNC=C1C(=O)CC(C)(C)CC1=O,1.192311,diverse set
IMG23547,COc1cc(NC(=O)C)c(OC)cc1NC(=O)C(F)(F)F,0.29158,diverse set
IMG23546,CC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1,-0.758417,diverse set
IMG23633,Cc1ccc(cc1)C(=O)N(c1ccccc1)C1CC(C)N(C(=O)C)c2ccccc12,-0.983392,diverse set
IMG23576,O=C(N/N=C/c1c[nH]c2ccccc12)c1ccoc1C,1.499758,diverse set
IMG23663,O=C(N/N=C/C1CCC=CC1)c1ccccc1F,-2.070413,diverse set
IMG23572,COC(C(=O)N/N=C/c1c(C)cc(C)cc1C)c1ccccc1,-0.489996,diverse set
IMG23573,O=C(N/N=C/c1ccc(cc1)C(C)C)c1cccnc1,-2.328596,diverse set
IMG23660,COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl,-1.136134,diverse set
IMG23574,O=C(N/N=C/c1cccs1)COc1ccccc1C,-0.765784,diverse set
IMG23661,O=C(OC1CCCC1)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl,0.456788,diverse set
IMG23575,C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Cl)c1,0.006876,diverse set
IMG23662,CN1CCN(CC1)Nc1ccc(cn1)[N+](=O)[O-],-1.702746,diverse set
IMG23809,Cc1ccccc1CNCCc1c[nH]c2ccccc12,1.629265,diverse set
IMG23722,CCCOc1ccccc1/C=N\NC(=O)N,-0.621657,diverse set
IMG23810,COc1ccccc1/C=N\c1ccc(C)c(C)c1,-0.8965,diverse set
IMG23723,Brc1cncc(c1)C(=O)NCCCNC(=O)c1cncc(Br)c1,-0.809608,diverse set
IMG23609,O=C(N/N=C/c1cccs1)COc1cccc(C)c1,-0.784372,diverse set
IMG23696,C/C(=C\c1ccccc1)/C=N\NC(=O)c1cccc(c1)[N+](=O)[O-],2.918405,diverse set
IMG23608,Clc1ccc(cc1)c1[nH]nc(c1)c1ccccc1O,-0.265588,diverse set
IMG23695,O=C(CO/N=C\c1ccccc1)Nc1ccccc1C(=O)O,7.154661,diverse set
IMG23607,Oc1ccc(cc1)C(=O)N/N=C/c1c(F)cccc1Cl,0.044957,diverse set
IMG23694,O=C(CNC(=O)Cc1ccccc1)N/N=C(\C)/c1ccccc1,0.029581,diverse set
IMG23606,COc1ccccc1C(=O)NCC(=O)N/N=C(\C)/c1ccccc1,0.029581,diverse set
IMG23693,COc1ccc(cc1)C1NC(=O)N(C)C(=C1C(=O)Nc1ccccc1C)C,0.912556,diverse set
IMG23605,O=C(N/N=C/c1ccncc1)c1ccc(cc1)C(C)(C)C,2.951386,diverse set
IMG23720,CSc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1,-0.14341,diverse set
IMG23590,O=C(N/N=C/c1ccccc1O)CCC(=O)Nc1ccccc1,0.929179,diverse set
IMG23721,COc1ccc(cc1)C(=O)/C=C1\SCC(=O)N\1,-0.044466,diverse set
IMG23670,O=C1NC(=O)N(C1)c1cccc(C)c1,-0.707,diverse set
IMG23679,O=C1CC(C)(C)CC(=O)C1=CNCC(C)c1ccccc1,-0.055044,diverse set
IMG23793,[O-][N+](=O)c1ccccc1Oc1cccc(c1)C(=O)O,-0.52668,diverse set
IMG23706,Cc1[nH]nc(C)c1Sc1ccccc1/N=C\c1cccs1,0.262414,diverse set
IMG23794,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1N/C=C1\CCCCC/1=O,0.563401,diverse set
IMG23707,[O-][N+](=O)c1ccc(nc1)N1CCCCCC1,3.665715,diverse set
IMG23704,O=C(N/N=C\c1cc(C)ccc1O)CNc1ccc(C)cc1,-0.85449,diverse set
IMG23792,Cc1ccc(cc1)S(=O)(=O)/N=C\c1ccccc1O,-0.107935,diverse set
IMG23705,[I-].C[n+]1ccc(cc1)C(=O)N/N=C/c1ccc(Cl)cc1Cl,0.711269,diverse set
IMG23795,OC(=O)CSc1ncnc2ccccc12,-0.268497,diverse set
IMG23708,O=C(CO/N=C/c1cccc(F)c1)Nc1ccccc1Cl,-0.412171,diverse set
IMG23828,O=C(NCc1ccco1)c1cc(ccc1Cl)[N+](=O)[O-],0.740132,diverse set
IMG23741,O=C(N/N=C1\NC(C)(C)Cc2ccccc/12)C(F)(F)C(F)(F)C(F)(F)F,-0.486747,diverse set
IMG23825,CC(C)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.027768,diverse set
IMG23738,Cc1[nH]nc(C)c1Sc1ccccc1/N=C\c1cccc(c1)[N+](=O)[O-],1.255667,diverse set
IMG23737,Clc1ccc2c(c1)sc(C(=O)O)c2Cl,-0.774322,diverse set
IMG23827,O=C(c1ccco1)N(Cc1ccccc1Br)c1ccccc1Br,2.809978,diverse set
IMG23740,S=C1S/C(=C/c2ccc3ccccc3c2)/C(=O)N1c1ccccc1,3.436395,diverse set
IMG23826,Brc1ccc(cc1)C(=O)/C=C\Nc1cc(Cl)ccc1O,-0.755999,diverse set
IMG23739,COc1ccc(C(=O)c2cccc(c2)[N+](=O)[O-])c2ccccc12,-0.740623,diverse set
IMG23799,C/C(=C\c1ccccc1)/C=N\NC(=O)C(O)c1ccccc1,-0.009294,diverse set
IMG23712,O=C1CC(C)(C)CC(=O)C1=CNCC(c1ccccc1)c1ccccc1,-0.541376,diverse set
IMG23798,O=C(NN1CCOCC1)c1ccc(cc1)[N+](=O)[O-],-0.578399,diverse set
IMG23711,Brc1cc(/C=N\c2ccccc2Sc2c(C)n[nH]c2C)c(O)c(Br)c1,-0.043937,diverse set
IMG23797,Oc1ccc(cc1/C=N\CC1CCCO1)[N+](=O)[O-],-0.129318,diverse set
IMG23710,O=C1CC(C)(C)CC(=O)C1=CNC1CCCc2ccccc12,2.235432,diverse set
IMG23796,O=C(N1CCN(CC1)C=C1C(=O)CC(C)(C)CC1=O)c1ccco1,-0.104875,diverse set
IMG23709,Cc1cccc(NC=C2C(=O)CC(C)(C)CC2=O)c1,1.362771,diverse set
IMG23800,Brc1ccc(O)c(/C=N\NC(=O)c2cc3ccccc3cc2O)c1,0.055044,diverse set
IMG23713,O=C1CC(C)(C)CC(=O)C1=CNc1ccccc1Oc1ccccc1,-0.334573,diverse set
IMG23769,COC(=O)c1ccc(\N=C/c2cccc(O)c2)cc1,-0.298833,diverse set
IMG23856,C=CCc1cccc(/C=N\NC(=O)COc2ccccc2OC)c1O,-0.029279,diverse set
IMG23857,CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1,-0.3552,diverse set
IMG23844,CCN(CC)c1ccc(/C=N\NC(=O)C(C)Oc2cccc3ccccc23)cc1,-0.28051,diverse set
IMG23757,Fc1cccc(CNC=C2C(=O)CC(C)(C)CC2=O)c1,0.258334,diverse set
IMG23843,Clc1ccc(CCNCc2cccc(c2)[N+](=O)[O-])c(Cl)c1,-1.27331,diverse set
IMG23756,CCOC(=O)COc1ccccc1\C=C1\NC(=S)NC/1=O,-0.257956,diverse set
IMG23842,CC(C)Cc1ccc(cc1)C(C)C(=O)Nc1ccccc1O,-0.604467,diverse set
IMG23755,COc1ccccc1NC1CC(=O)N(C1=O)c1ccccc1OC,0.084739,diverse set
IMG23841,O=S(=O)(c1ccc2ccccc2c1)N1CCCc2ccccc12,-2.167052,diverse set
IMG23754,COc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1,4.530518,diverse set
IMG23840,OCC(O)CNC=C1C(=O)CC(C)(C)CC1=O,-1.368891,diverse set
IMG23753,CCCCCCSc1nnc2c(n1)[nH]c1ccccc21,0.717729,diverse set
IMG23581,CCOC(=O)N/N=C/c1ccc(C)o1,-0.279566,diverse set
IMG23668,Oc1ccc(/C=N\NC(=O)c2ccc(=O)n(C)c2)cc1,1.038512,diverse set
IMG23725,Cc1ccccc1/C=N\Nc1nc2ccccc2s1,4.287409,diverse set
IMG23812,COC(=O)C1=C(C)NC(=O)CC1c1cccc(c1)[N+](=O)[O-],-0.704317,diverse set
IMG23813,COc1ccccc1CNC=C1C(=O)CC(C)(C)CC1=O,-0.875495,diverse set
IMG23577,O=C(N/N=C/C1CCC=CC1)c1ccc(cc1)[N+](=O)[O-],0.953547,diverse set
IMG23578,Clc1ccc(cc1)c1ccc(\C=N/c2cc(C)ccc2O)o1,-2.506611,diverse set
IMG23665,COc1cccc(CNC=C2C(=O)CC(C)(C)CC2=O)c1OC,-1.931234,diverse set
IMG23861,O=C(NCC1CCCO1)c1ccc([N+](=O)[O-])c(C)c1,0.016434,diverse set
IMG23774,COc1cc(/C=N\c2ccccc2)cc(Br)c1O,-2.29365,diverse set
IMG23770,O=C(N/N=C/c1ccccc1)COc1ccc2ccccc2c1,-0.260072,diverse set
IMG23858,O=C(COC(=O)c1ccccc1O)c1ccccc1,1.414944,diverse set
IMG23859,O=C1CC(C)(C)CC(=O)C1=CNc1cccc(Cl)c1C,0.686712,diverse set
IMG23772,Cc1ccc(O)c(/N=C\c2cccc(C)c2O)c1,-0.071629,diverse set
IMG23860,Cc1nc(SCC(=O)c2ccccc2)nc(O)c1,0.074614,diverse set
IMG23773,Oc1ccccc1CNC1CCCCC1,-2.703328,diverse set
IMG23535,Fc1ccc(cc1)/C(=N\NC(=O)c1cccnc1)\C,-0.372465,diverse set
IMG23622,O=C1CS/C(=N\N=C/c2cc(Cl)cc(Cl)c2O)/N1,0.795252,diverse set
IMG23536,CCCCCC(=O)N/N=C(\C)/c1ccc(O)c(OC)c1,-0.096186,diverse set
IMG23623,Fc1ccc(CNC=C2C(=O)CC(C)(C)CC2=O)cc1,1.828588,diverse set
IMG23533,Cc1ccc(C(=O)CC(=O)c2ccco2)c(O)c1,-0.203705,diverse set
IMG23620,O=C1CN(C(=O)N1)c1ccc(C)cc1,-0.588146,diverse set
IMG23534,COc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCCc1ccccc1)C,-0.104762,diverse set
IMG23621,Cc1ccc(C)c(/N=C\c2cc(Br)cc(Br)c2O)c1,0.470615,diverse set
IMG23537,CCCC1\C(=N\O)\CC(NC1c1ccccc1)c1ccccc1,-0.353613,diverse set
IMG23624,O=c1nc(SCc2ccccc2)[nH]c2ccccc12,2.666644,diverse set
IMG23528,O=C(N/N=C\c1cccc(C)c1O)CNc1ccccc1C,-0.4093,diverse set
IMG23529,C\C(=C/c1ccccc1)\C=N\NC(=O)c1ccc(cc1)[N+](=O)[O-],0.073254,diverse set
IMG23616,COCCNC(=O)C(=O)NC(C)c1ccccc1,0.027768,diverse set
IMG23530,C=CCc1cccc(/C=N\c2ccc(Br)cc2)c1O,0.398117,diverse set
IMG23617,OC(C#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,3.322869,diverse set
IMG23531,CCN(CC)CCOc1ccccc1[N+](=O)[O-],2.408726,diverse set
IMG23618,O=C(N\N=C\C=C/c1ccccc1)c1ccc(=O)n(C)c1,-0.074614,diverse set
IMG23532,Nc1ccccc1/C=C\c1ccc2c(C)cc(C)c(O)c2n1,-0.276468,diverse set
IMG23619,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(OC)cc1,0.48618,diverse set
IMG24011,COc1ccc(CNc2ccc(cc2C)[N+](=O)[O-])c(OC)c1C,-1.848404,diverse set
IMG24010,Clc1ccc(O)c(/C=N\NC(=O)c2ccccn2)c1,-1.031458,diverse set
IMG23923,O=C(N/N=C/c1ccc2OCOc2c1)C(C)O,0.085291,diverse set
IMG23916,COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC,1.641338,diverse set
IMG24003,O=C(N/N=C\c1ccc2ccccc2c1)CNc1ccc(C)cc1,0.742563,diverse set
IMG23915,O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccccc1C(=O)O,0.585198,diverse set
IMG24002,COc1cccc(/C=N\NC(=O)C(C)Oc2ccc3ccccc3c2)c1,-1.674658,diverse set
IMG23914,COc1ccccc1OCC(=O)N/N=C/c1c2ccccc2cc2ccccc12,-0.731134,diverse set
IMG24001,O=C(O/N=C\c1ccncc1)Nc1ccc(Cl)c(Cl)c1,2.30829,diverse set
IMG23913,O=C(NCc1ccccn1)C(=O)N/N=C/c1ccccc1Cl,-3.156137,diverse set
IMG24055,COc1cc(OC)ccc1CNc1cc(C)ccc1C,-0.317263,diverse set
IMG23917,Brc1ccc(cc1)NC(=O)C(=O)NCc1cccnc1,-0.067458,diverse set
IMG24004,COc1ccc(CNCCc2c[nH]c3ccccc23)cc1Br,1.08637,diverse set
IMG24052,COc1cccc(c1)\C=C1\SC(=S)N(NC(=O)c2ccccc2Cl)C/1=O,-0.640036,diverse set
IMG23964,CCOc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1,-0.012285,diverse set
IMG24051,O=C(Cc1ccccc1)NC(NCc1ccco1)C(Cl)(Cl)Cl,-0.004244,diverse set
IMG23963,COc1ccc(OC)c(CNC2CCCC2)c1,-0.30319,diverse set
IMG24050,COc1ccc(\C=N\NC(=O)COc2cccc(Cl)c2)cc1I,1.383232,diverse set
IMG23962,O1CCN(CC1)CCn1cnc2ccccc12,-1.213841,diverse set
IMG24154,O=C(Nc1ccccc1)C(=O)NCc1ccco1,0.872045,diverse set
IMG24066,Fc1ccc(cc1)NC(=O)C(=O)NCCc1ccccc1,0.060943,diverse set
IMG24153,O=C1CSC(N1Cc1ccccc1)c1cn(nc1c1ccccc1)c1ccccc1,0.316593,diverse set
IMG24198,O=C(N/N=C/c1cccc(c1)Oc1ccccc1)c1cccc(c1)[N+](=O)[O-],0.374223,diverse set
IMG24110,Nc1ccc(cc1)C(=O)N/N=C/c1c(C)[nH]c2ccccc12,5.357692,diverse set
IMG24197,COc1ccccc1NC(=O)C(=O)N,1.343658,diverse set
IMG23948,COc1ccc(Br)cc1CNc1ccc(cc1C)[N+](=O)[O-],0.089461,diverse set
IMG24035,O=C(N/N=C\c1cc(Br)ccc1O)CNc1ccccc1C,3.166709,diverse set
IMG23949,O/N=C(\c1ccccc1)/c1cc2ccccc2o1,0.535646,diverse set
IMG24036,COc1ccc(O)c(/C=N\NS(=O)(=O)c2ccc(C)cc2)c1,-0.515617,diverse set
IMG23946,COc1ccccc1CNS(=O)(=O)Cc1ccccc1,0.61781,diverse set
IMG23947,COC(C(=O)N/N=C/c1ccc(Cl)cc1Cl)c1ccccc1,-0.006962,diverse set
IMG24034,Cc1oc2ccccc2c1/C=N\c1cccc(c1)[N+](=O)[O-],-0.1698,diverse set
IMG23950,OC(C(=O)N/N=C/c1c(O)ccc2ccccc12)c1ccccc1,-0.715684,diverse set
IMG24037,Cc1ccc(C)c(NCc2ccccn2)c1,0.133167,diverse set
IMG24225,COc1cc(/C=C2\NC(=S)NC/2=O)cc(Cl)c1O,2.527195,diverse set
IMG24138,Brc1cc(Br)c2oc(=O)c(cc2c1)C(=O)N,-0.579316,diverse set
IMG24226,CCC(=C1C(=O)CC(C)(C)CC1=O)Nc1ccccc1,-1.946949,diverse set
IMG24139,CC(Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1,-0.583597,diverse set
IMG24227,CCCCNCCCOc1cccc(Cl)c1Cl,3.985033,diverse set
IMG24140,CSc1ccc(/C=N\NC(=O)c2ccc(cc2)C(C)(C)C)cc1,0.012285,diverse set
IMG24228,O=C(N/N=C/c1cn(C)c2ccccc12)c1ccncc1,-0.157999,diverse set
IMG24141,Brc1ccc(o1)C(=O)N/N=C/c1ccccn1,-0.635643,diverse set
IMG24229,NS(=O)(=O)c1ccc2ccccc2c1,1.057965,diverse set
IMG24142,Brc1ccc(cc1)N1C(=O)CC(N2CCC(CC2)Cc2ccccc2)C1=O,0.647779,diverse set
IMG24098,OC(C(=O)N/N=C/c1c(C)nn(c2ccccc2)c1O)c1ccccc1,1.699117,diverse set
IMG24094,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(F)(F)F,0.014556,diverse set
IMG24182,c1ccc(cn1)/C=N\Nc1nc2ccccc2s1,2.764118,diverse set
IMG24095,O=C(N/N=C/c1ccc(cc1)C(=O)O)Cc1cccc2ccccc12,0.467741,diverse set
IMG24183,CCOc1cc(CNc2ccc(F)cc2C)ccc1OC,0.004244,diverse set
IMG24096,COc1ccc(cc1)NC(=O)C(=O)NCc1cccnc1,-0.91873,diverse set
IMG24184,CCOC(=O)CCN1CC1C(=O)OCC,0.740851,diverse set
IMG24054,O=Cc1cc(Cc2ccccc2)cc(Br)c1O,-1.025204,diverse set
IMG23967,COc1cc(/C=C\C(=O)NC(C)Cc2ccccc2)ccc1OC,-0.060943,diverse set
IMG23999,CN1CCN(CC1)NC(=O)c1cc(ccc1Cl)[N+](=O)[O-],-0.283385,diverse set
IMG23912,O=C(N/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-])Cc1cccc2ccccc12,-0.081568,diverse set
IMG24000,O=C(N/N=C(\C)/c1ccco1)C(O)c1ccccc1,0.424556,diverse set
IMG23922,O=C(N/N=C\c1ccc(O)cc1O)CNc1ccccc1C,-0.450467,diverse set
IMG24009,Clc1ccc(/C=N\NC(=O)C(C)Oc2ccccc2Br)cc1,2.09456,diverse set
IMG23921,COc1ccc(cc1)\C=C1\SC(=S)N(CCc2ccccc2)C/1=O,-0.056513,diverse set
IMG24008,CCC(Oc1ccccc1)C(=O)Nc1cccc(C)c1C,-0.036335,diverse set
IMG23920,CC(=O)OC(C)(C#CCN1CCCC1)C(=C)C,0.133949,diverse set
IMG24007,O=S(=O)(Cc1ccccc1)N1CCN(CC1)Cc1ccccc1,-0.315476,diverse set
IMG23919,Cc1ccc(cc1)N(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccccc1,-0.004467,diverse set
IMG24006,CC(=O)Nc1cccc(c1)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl,-1.062842,diverse set
IMG23918,CSc1ccc(CNCc2ccc3OCOc3c2)cc1,-0.305164,diverse set
IMG24005,COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(Br)cc1,-1.315848,diverse set
IMG23965,CCOc1ccc(OC)cc1/C=N\NC(=O)c1ccc(OCc2ccccc2)cc1,-0.202747,diverse set
IMG24078,CSc1ccc(cc1)CNc1ccc(cc1C)[N+](=O)[O-],-1.044823,diverse set
IMG24166,O=C(O/N=C(\c1ccccc1)/c1ccncc1)Nc1ccc(Cl)cc1,-0.460035,diverse set
IMG24079,C\C(=N/NC(=O)C(O)c1ccccc1)\C=C\C=C/c1ccccc1,1.837645,diverse set
IMG24167,COC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-],-0.1733,diverse set
IMG24080,CCCCNC(=O)C1COc2ccccc2O1,0.714158,diverse set
IMG24168,CCOC(=O)CNc1cccc(c1)C(=O)O,-0.348386,diverse set
IMG24081,O=C1C2CCCCC2C(=O)N1CN1CCOCC1,-0.212055,diverse set
IMG24169,OCCNC(=O)/C(=C/c1ccccc1)\NC(=O)c1ccccc1,-0.004579,diverse set
IMG24082,Brc1ccc(cc1)CNc1ccc(cc1C)[N+](=O)[O-],-1.158408,diverse set
IMG23966,O=C(N/N=C/c1ccc(cc1)N(C)C)c1ccccn1,2.148095,diverse set
IMG24053,O=C(N/N=C/c1ccccc1O)C(C)O,1.49086,diverse set
IMG24201,C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(Cl)cc1,-0.446223,diverse set
IMG24114,O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,1.214995,diverse set
IMG24200,COc1cc(ccc1OC(=O)c1ccco1)/C=C1\SC(=S)NC/1=O,-2.101001,diverse set
IMG24113,Brc1cc(/C=N\NC(=O)c2ccccn2)c(O)c(Br)c1,-0.908566,diverse set
IMG24199,O=C(N/N=C/c1ccccc1[N+](=O)[O-])NC12CC3CC(CC(C3)C2)C1,-0.862849,diverse set
IMG24112,Ic1cc(/C=N\NC(=O)c2ccccn2)c(O)c(I)c1,-2.224898,diverse set
IMG24111,c1ccc2Nc3nc4ccccc4nc3Oc2c1,0.07725,diverse set
IMG24202,C=CCNC(=O)CC(=O)N/N=C/c1ccccc1F,0.202561,diverse set
IMG24049,O=C(N/N=C/c1ccccn1)c1ccc(cc1)C(C)(C)C,-0.54715,diverse set
IMG23906,CC(C)CNC(=O)C(=O)N/N=C/c1ccccc1F,-1.911693,diverse set
IMG23993,CSc1ccccc1/N=C\c1cc(Cl)ccc1O,0.004579,diverse set
IMG23904,Fc1ccc(cc1)NC(=O)C(=O)N/N=C/c1cccs1,-1.106548,diverse set
IMG23991,Brc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccccc1O,-0.011653,diverse set
IMG23905,O=C(N/N=C/c1cccnc1)CSc1ccc(Cl)cc1,-0.660362,diverse set
IMG23992,CCCOc1ccc(cc1)c1ccc(cc1)C(=O)O,0.270727,diverse set
IMG23902,CCOC(=O)c1c(N)sc(C(=O)Nc2ccccc2)c1C,1.099177,diverse set
IMG23903,O=C(N/N=C\c1ccc(o1)c1ccc(Cl)c(Cl)c1)CNc1ccccc1C,0.169428,diverse set
IMG23990,CCOc1ccc2ccccc2c1/C=N\NC(=O)C(O)c1ccccc1,-0.603365,diverse set
IMG24174,[O-][N+](=O)c1ccc(CNCCc2ccccc2)cc1,-0.673765,diverse set
IMG24087,Oc1ccc(/C=N\NC(=O)c2ccc(Br)o2)cc1,0.288448,diverse set
IMG24171,O=C(N1CCCCCC1)c1cccc(c1)S(=O)(=O)N1CCOCC1,-1.391348,diverse set
IMG24084,Brc1ccc(O)c(/C=N\NC(=O)c2c[nH]c3ccccc23)c1,-0.027996,diverse set
IMG24170,CCC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C\1=O)/Nc1ccccc1,2.930307,diverse set
IMG24083,Brc1ccc(cc1)N1C(=O)CC(NCCc2ccccc2)C1=O,1.348684,diverse set
IMG24173,COC(=O)c1ccc(/C=N\NC(=O)C(O)c2ccccc2)cc1,-0.212352,diverse set
IMG24086,COc1ccc(/C=N\NC(=O)CSCc2ccccc2Br)cc1[N+](=O)[O-],0.377424,diverse set
IMG24172,CCCOc1ccc(cc1)C(=O)N/N=C/c1cccc(Br)c1,1.49086,diverse set
IMG24085,COc1ccc(cc1NS(=O)(=O)c1ccc(F)cc1)[N+](=O)[O-],0.720375,diverse set
IMG24215,O=C(CCN1C(=S)S/C(=C\c2ccc(C)cc2)/C1=O)NNC(=O)c1ccccc1Cl,-1.371468,diverse set
IMG24128,Cl.CCN(CC)CCOC(=O)C1(CCCC1)c1ccccc1,1.516771,diverse set
IMG24214,Brc1cccc(c1)C(=O)NN=C1CCC(CC1)c1ccccc1,0.357879,diverse set
IMG24127,COc1ccc(cc1NCc1ccccc1)[N+](=O)[O-],0.453632,diverse set
IMG24217,Clc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccccc1O,-0.649938,diverse set
IMG24130,Brc1ccc(cc1)c1ccc(/C=N\NC(=O)C(O)c2ccccc2)o1,0.397305,diverse set
IMG24216,Clc1ccc(cc1)NC(=O)c1cccc(c1)NC(=O)C(C)(C)C,1.053274,diverse set
IMG24129,COc1cccc(\C=C/C(=O)c2ccc(OC)c(OC)c2)c1,-0.022188,diverse set
IMG24218,C1CCC(C1)NCc1ccc2OCOc2c1,-2.026283,diverse set
IMG24143,COc1ccc(O)c(/C=N\c2ccc(Cl)cc2)c1,-0.951305,diverse set
IMG24230,COc1ccc(OC)c(c1)NC(=O)C(=O)N/N=C/c1ccccc1,0.524254,diverse set
IMG24231,CCc1ncc(n1C)C(O)(c1ccccc1)c1ccccc1,0.317263,diverse set
IMG24099,C=CCc1cccc(/C=N\NC(=O)C(C)Oc2ccc3ccccc3c2)c1O,-0.509921,diverse set
IMG24187,Nc1sc(C)c(n1)c1ccccc1,-0.766241,diverse set
IMG23936,O=C(N/N=C\c1ccccc1C)CNc1ccccc1C,0.192733,diverse set
IMG24023,[Cl-].O/N=C(\CC[NH+](C)C)/c1ccccc1,-1.647481,diverse set
IMG23935,CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cccc(Br)c1,-0.097427,diverse set
IMG23938,Fc1ccc(NCc2ccc(cc2)[N+](=O)[O-])c(C)c1,0.430364,diverse set
IMG24025,COc1cccc(CNc2ccc(Br)c(C)c2)c1,-0.163434,diverse set
IMG23937,Clc1cc2OCOc2cc1/C=N\NC(=O)c1cccnc1,0.746621,diverse set
IMG24024,O=C(N/N=C/c1cccs1)Cc1ccc(cc1)[N+](=O)[O-],0.011653,diverse set
IMG23939,O=C(/C=C\c1ccccc1)Nc1ccccc1C(=O)N,4.363649,diverse set
IMG24026,CCCCn1c(\N=C/c2nc3ccccc3n2C)nc2ccccc12,-2.259446,diverse set
IMG23951,c1ccc(CNCCc2ccc3OCOc3c2)cc1,0.26652,diverse set
IMG24038,Cc1cc(ccc1NCc1c(F)cccc1F)[N+](=O)[O-],0.780723,diverse set
IMG23952,Brc1ccc(OCCn2c(C)nc3ccccc23)cc1,-0.195227,diverse set
IMG24039,O=C(N/N=C/c1c(Cl)cccc1Cl)Cc1nnc(N)s1,-0.033692,diverse set
IMG23953,Brc1ccc(/C=N\Nc2ccc3ccccc3n2)cc1,2.840474,diverse set
IMG24040,Brc1ccc(O)c(/C=N\NC(=O)C(=O)Nc2cccc(C)c2C)c1,-0.353747,diverse set
IMG23954,CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Br)cc1,-0.857228,diverse set
IMG24041,Brc1ccc(cc1)\C=N/S(=O)(=O)c1ccccc1,-0.227095,diverse set
IMG23955,OCc1nc2ccccc2n1Cc1ccccc1,-0.33625,diverse set
IMG24042,Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(Br)o1)\C,-0.38353,diverse set
IMG23911,Clc1ccc(cc1C(=O)N1CCN(CC1)Cc1ccccc1)[N+](=O)[O-],-1.532258,diverse set
IMG23998,COc1ccc(NC(=O)C(=O)N)cc1Cl,0.860281,diverse set
IMG23907,[O-][N+](=O)c1ccc(CNc2ccc(Br)c(C)c2)cc1,-0.014556,diverse set
IMG23994,CC(\N=C\c1ccc(cc1)N(C)C)c1ccccc1,-0.110309,diverse set
IMG23908,CC(C)n1c2ccccc2nc1C(O)(c1ccccc1)c1ccccc1,0.438628,diverse set
IMG23995,O=C1CC(N2CCC(CC2)Cc2ccccc2)C(=O)N1c1ccccc1,0.295186,diverse set
IMG23909,COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)c(OC)c1,-0.947842,diverse set
IMG23996,CCCOc1ccc(cc1)N1C(=O)CC(S\C(=N\CC)\NCC)C1=O,-1.09229,diverse set
IMG23910,O=C(N/N=C/c1ccccc1Br)COc1ccc2ccccc2c1,-1.138304,diverse set
IMG23997,COc1ccc(CNc2ccc(C)c(C)c2)cc1Br,1.016715,diverse set
IMG23931,FC(F)c1cc(=O)c2ccccc2o1,-1.623245,diverse set
IMG24018,COc1ccc(C)cc1NCc1ccc(C)cc1C,-2.07267,diverse set
IMG23932,[O-][N+](=O)c1ccc(cc1)C1CNC(O1)c1ccccc1,-1.661219,diverse set
IMG24019,O=C(N/N=C\c1cc2OCOc2cc1Br)COc1cccc(Cl)c1,0.036335,diverse set
IMG24033,[O-][N+]1=C(c2ccccn2)C(C)(C)N(O)C1(C)C,-1.686981,diverse set
IMG24032,COc1ccc(CNCCc2ccccc2)cc1Br,0.654853,diverse set
IMG23945,CC(=C)CNC(=S)NNC(=O)c1ccco1,-0.820706,diverse set
IMG24016,C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(C)cc1C,-0.785711,diverse set
IMG24158,O=C(N/N=C/C1CCCCC1)COc1ccc(Cl)cc1,-0.94438,diverse set
IMG24071,CSc1ccccc1/N=C\c1cc(Br)cc(Br)c1O,0.036633,diverse set
IMG24157,COCC(C)NCc1cccc(OC)c1,-0.220766,diverse set
IMG24070,Cc1ccc(cc1)\C=C1\SC(=S)N(c2cccc(O)c2)C/1=O,-0.694389,diverse set
IMG24156,COc1ccc(cc1)/C(=C/C(=O)OC(C)(C)C)\N,-0.198168,diverse set
IMG24069,CCNC(=O)C(=O)Nc1cc(OC)ccc1OC,-0.225643,diverse set
IMG24155,COc1cc(C)c(CNc2cc(C)ccc2OC)cc1C,0.430029,diverse set
IMG24068,OC(C(=O)N/N=C/c1cccc(Cl)c1Cl)c1ccccc1,-0.322065,diverse set
IMG24067,COc1ccc(cc1)\N=C\c1ccc(OC)c(Br)c1,-1.984624,diverse set
IMG24176,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])COc1ccc2ccccc2c1,-0.804512,diverse set
IMG24088,O=C(NN=C1CCCC1)c1sc2ccccc2c1Cl,-0.395704,diverse set
IMG24175,O=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1Cl,0.164923,diverse set
IMG24220,O=C(N/N=C\c1cn(C)c2ccccc12)COc1cccc(C)c1,-0.937121,diverse set
IMG24132,O=C1CC(C)(C)CC2=C1C(C1=C(O2)CC(C)(C)CC1=O)c1ccccc1C(F)(F)F,0.081643,diverse set
IMG24219,Fc1ccc(cc1Cl)NS(=O)(=O)c1ccccc1[N+](=O)[O-],-2.102527,diverse set
IMG23989,COc1ccc(cc1OC)C1(CCCC1)C(=O)OC,0.504747,diverse set
IMG23988,C=CCc1cccc(/C=N\NC(=O)C(C)Oc2cccc(Cl)c2)c1O,-0.050705,diverse set
IMG23901,O=C(N/N=C/c1cccc(c1)Oc1ccccc1)COc1ccc(C)cc1,-1.373776,diverse set
IMG24191,Brc1ccc(cc1)C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,-1.875619,diverse set
IMG24104,O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1ccccn1,-0.437139,diverse set
IMG24189,O=C(NN1CCOCC1)c1cccc(c1)[N+](=O)[O-],1.157924,diverse set
IMG24102,COc1cc(Br)c(CNc2ccc(cc2C)[N+](=O)[O-])cc1OC,-0.089461,diverse set
IMG24190,Fc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccccc1F,2.812702,diverse set
IMG24103,O=C(N/N=C/C1CC2CCC1C2)C(O)(c1ccccc1)c1ccccc1,0.204237,diverse set
IMG24100,COc1ccc(cc1)CNC(=O)C(=O)NCC(C)C,0.2864,diverse set
IMG24188,S=C1NC(=C(C(=O)Nc2ccccc2C)C(N1)c1ccccc1O)C,-0.196232,diverse set
IMG24101,O=C(N/N=C/c1ccc(C)o1)COc1ccccc1Br,-0.033394,diverse set
IMG24207,O=C(N(Cc1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C2)C1,0.753285,diverse set
IMG24120,Clc1cccc(c1)OC(C)C(=O)N/N=C/c1ccc(C)o1,-0.114367,diverse set
IMG24205,COc1ccc(OC)cc1/C=N\NC(=O)C(C)O,-0.284353,diverse set
IMG24118,CC(C)C1CCC(C)\C(=C\c2ccc(cc2)\N=C/c2ccccc2O)\C1=O,5.197199,diverse set
IMG24206,COc1ccccc1OCC(=O)N/N=C/c1ccc(Cl)cc1,0.452254,diverse set
IMG24119,C/C(=C\c1ccccc1)/C=N\NC(=O)c1ccncc1,0.279587,diverse set
IMG24203,O=C(N/N=C/c1cccs1)Cc1cccc2ccccc12,0.087674,diverse set
IMG24116,Cc1ccc(cc1)N(CC(=O)N/N=C/c1ccco1)S(=O)(=O)c1ccccc1,-0.27404,diverse set
IMG24204,O=C(N/N=C/c1c(C)nn(c2ccccc2)c1O)c1cccnc1,1.408101,diverse set
IMG24117,CCOC(=O)C1CCN(CC1)C(=O)c1ccc(F)cc1,1.246565,diverse set
IMG24181,Sc1nnc(Cc2ccccc2)n1c1ccccc1,-1.606083,diverse set
IMG24221,Fc1ccc(/C=N\NC(=O)C(O)c2ccccc2)cc1,-0.55817,diverse set
IMG24134,n1ccc(cc1)/C=N\N=C(c1ccccc1)c1ccccc1,-0.54782,diverse set
IMG24133,O/N=C(\c1ccccc1)/C(C)(C)NC,1.296861,diverse set
IMG24223,COc1cccc(/C=N\NC(=O)C(O)c2ccccc2)c1,0.163434,diverse set
IMG24136,Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O,-0.310189,diverse set
IMG24222,COc1ccc(\C=N/N(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-],-0.576412,diverse set
IMG24135,CCC(CC)(C#CCN1CCCC1)OC(=O)C,-0.756375,diverse set
IMG24043,CC(C)OC(=O)c1c(N)sc2CC(C)CCc12,-0.91724,diverse set
IMG24224,CNC(=O)C(=O)Nc1ccc(OC)c(Cl)c1,1.422173,diverse set
IMG24137,COc1ccc(cc1)CNC(=O)C(=O)N/N=C/c1cccc(Br)c1,-0.036633,diverse set
IMG23956,Brc1ccc(cc1)N1C(Nc2ccccc2C1=O)c1cccc(c1)[N+](=O)[O-],2.486839,diverse set
IMG24044,COCCNC(=O)COc1ccccc1,-0.819255,diverse set
IMG24097,CCOC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2)c1,4.075425,diverse set
IMG23941,COc1cc(ccc1OC(=O)c1ccco1)/C=C1\SC(=S)N(c2ccccc2)C/1=O,0.004467,diverse set
IMG24028,O=C(N/N=C/C1CCCCC1)c1ccoc1C,2.758311,diverse set
IMG23940,[O-][N+](=O)c1ccc(cc1)C1CNC(O1)c1ccc2OCOc2c1,1.381147,diverse set
IMG24027,Brc1ccc(O)c(c1)C(=O)C(C)SC(=S)N(C)C,-0.849447,diverse set
IMG23943,NC(=O)NC(c1ccccc1)c1ccccc1C,-0.047578,diverse set
IMG24030,O=C(N/N=C/c1cc(I)c(O)c(I)c1)c1ccccn1,-0.332378,diverse set
IMG24160,COc1ccccc1CNC(=O)CSc1ccc(Cl)cc1,0.413648,diverse set
IMG24029,COc1cccc(c1)NC(=O)C(=O)N/N=C/c1ccccc1F,-1.526451,diverse set
IMG24021,COc1ccc(cc1)\N=C/c1cn(nc1c1ccc(F)cc1)c1ccccc1,2.243475,diverse set
IMG23934,CC(C)NCc1cccc(c1)[N+](=O)[O-],0.615427,diverse set
IMG23944,O=C(O/N=C\c1ccc(cc1)N(C)C)Nc1ccc(C)cc1,0.320911,diverse set
IMG24163,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(ccc1F)[N+](=O)[O-],-0.698634,diverse set
IMG24076,COc1cccc(CNc2cc(C)cc(C)c2)c1OC,0.11109,diverse set
IMG23895,CCCCS/C(=N\N=C/c1ccccc1O)/N,3.81058,diverse set
IMG23982,O=C(N/N=C/c1sccc1C)c1cccnc1,-1.440117,diverse set
IMG23892,CCOc1ccccc1/C=N\NC(=O)Cc1ccc(Cl)cc1,0.707084,diverse set
IMG23979,COc1ccccc1C1NC(=O)NC(=C1C(=O)OCc1ccccc1)C,1.154201,diverse set
IMG23891,O=C(N/N=C/c1ccccc1Cl)C1CC1,-2.937827,diverse set
IMG23894,C=CCNC(=O)COc1ccccc1,0.182272,diverse set
IMG23981,Br/C(=C\c1ccccc1)/C=N\NC(=O)c1ccccc1[N+](=O)[O-],-0.564015,diverse set
IMG23980,COc1ccccc1CNc1ccc(cc1C)[N+](=O)[O-],-0.236439,diverse set
IMG23977,Brc1ccc(cc1)CC(CC(=O)O)C(=O)Nc1ccccc1I,-0.39239,diverse set
IMG23890,O=C(N/N=C/c1ccccc1F)C(=O)NCc1ccco1,0.114404,diverse set
IMG23978,Cc1ccsc1\C=N/c1c(C)n(C)n(c2ccccc2)c1=O,1.53546,diverse set
IMG23900,Clc1ccc(cc1)NC(=O)c1ccc(Br)c(c1)S(=O)(=O)N,0.072819,diverse set
IMG23987,O=C(NN1CCOCC1)c1ccccc1Br,0.025539,diverse set
IMG23897,COc1ccc(OC)cc1NC(=O)C(=O)NCc1ccco1,-0.853579,diverse set
IMG23896,[O-][N+](=O)c1ccccc1CNCCc1c[nH]c2ccccc12,-0.239343,diverse set
IMG23983,COc1ccc(cc1)CNc1ccc(cc1C)[N+](=O)[O-],0.427348,diverse set
IMG23899,O=C(N/N=C/c1ccccc1F)c1ccc(cc1)C(C)(C)C,1.99166,diverse set
IMG23986,O=C(N/N=C\c1ccc(F)cc1)COc1cccc(Cl)c1,5.061612,diverse set
IMG23898,O=C(N/N=C\c1cccc(Cl)c1)CNc1ccc(C)cc1,0.657235,diverse set
IMG23985,COC1CCCCC1Nc1cc(C)ccc1C,-0.707122,diverse set
IMG23928,Brc1cccc(/C=N\NC(=O)c2sc3ccccc3c2Cl)c1,0.462678,diverse set
IMG24015,Br.O=C(Cn1c2=NCCn2c2ccccc12)c1ccc(cc1)[N+](=O)[O-],-0.823312,diverse set
IMG23924,O=C(NN=C1C2CC3CC1CC(O)(C3)C2)c1ccncc1,-1.863556,diverse set
IMG23925,Brc1ccc(cc1)C(=O)NN1CCOCC1,0.256468,diverse set
IMG24012,[I-].CC(O)/C=C/c1cccc[n+]1C,-0.516325,diverse set
IMG23926,Clc1ccc(cc1)S(=O)(=O)NCC(C)(C)OCc1ccccc1,0.657868,diverse set
IMG24013,[O-][N+](=O)c1ccccc1CNc1ccccc1,1.142809,diverse set
IMG23927,CCCCNCCCOc1c(C)cc(C)cc1C,-0.268344,diverse set
IMG24014,COc1cc(CNc2cc(C)ccc2C)c(Br)cc1OC,-1.167119,diverse set
IMG24161,COc1ccc(cc1)S(=O)(=O)Nc1ccc(F)c(F)c1,2.075946,diverse set
IMG24074,COc1cccc(c1)N1C(=O)C2C(OC3(C2C1=O)C(=O)c1ccccc1C3=O)c1ccc(Cl)cc1,0.543018,diverse set
IMG24162,O=C(N/N=C/c1sccc1C)COc1ccc(Cl)cc1Cl,-0.542199,diverse set
IMG24075,Brc1ccc(cc1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1,0.047578,diverse set
IMG23961,O=C(N/N=C1/c2ccccc2N(C)C\1=O)c1ccccn1,1.311194,diverse set
IMG24048,C/C(=N\NC(=O)c1ccncc1)/C=C\c1ccccc1,-0.432262,diverse set
IMG23960,O=C(N/N=C(\C)/c1ccc(C)c(C)c1)C1CC1,-0.182272,diverse set
IMG24047,COc1ccc(Br)cc1CNCCc1ccc(Cl)cc1,2.731171,diverse set
IMG23959,O=C(N/N=C\c1cc(Br)cc(Br)c1O)CNc1ccc(C)cc1,-0.933435,diverse set
IMG24046,Cc1cccc(c1)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-],1.38137,diverse set
IMG23958,COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)c(OC)c1,2.019917,diverse set
IMG24045,Cc1cc(NCc2ccccc2[N+](=O)[O-])cc(C)c1,2.162056,diverse set
IMG23957,Cc1ccc(cc1)NC(NC(=O)c1ccco1)C(=O)c1ccccc1,-1.777484,diverse set
IMG24072,COC(=O)CNS(=O)(=O)Cc1ccccc1,0.561371,diverse set
IMG23942,NC(=O)NC(C)/C=C/c1ccccc1,-1.229515,diverse set
IMG24073,Cc1cc(ccc1NCc1ccc2ccccc2c1)[N+](=O)[O-],-0.052865,diverse set
IMG24022,OC(=O)/C(=C/c1ccc2OCOc2c1)\NC(=O)c1ccccc1,0.969063,diverse set
IMG24031,O=C(/C=C\c1ccc(o1)c1ccccc1[N+](=O)[O-])c1ccccc1,-1.098768,diverse set
IMG24145,O=C(N/N=C1\CCCc2ccccc/12)C(O)c1ccccc1,-0.784073,diverse set
IMG24058,O=C1SCC(=O)N1CNc1ccc(cc1)[N+](=O)[O-],0.255873,diverse set
IMG24146,COC(=O)CCCCCN1C(=S)S/C(=C\c2ccccc2)/C1=O,-0.806671,diverse set
IMG24059,O=C(N/N=C/c1cccc(Br)c1)COc1ccc(Cl)cc1,-0.212874,diverse set
IMG24056,Oc1ccc(/C=N\NC(=O)c2ccccn2)cc1,1.699155,diverse set
IMG24144,COc1ccc(C)cc1NCc1ccccc1[N+](=O)[O-],1.369011,diverse set
IMG24057,Brc1ccc(o1)C(=O)OCC(=O)c1ccc(cc1)[N+](=O)[O-],0.006962,diverse set
IMG24147,O=C(NCC1CCCO1)c1cc(ccc1Cl)[N+](=O)[O-],-0.005398,diverse set
IMG24060,O=C(O/N=C\c1ccncc1)Nc1ccccc1,0.36566,diverse set
IMG24180,Cn1c2ccccc2nc1S(=O)(=O)Cc1ccccc1,-1.186218,diverse set
IMG24093,O=C(N/N=C\c1ccc(C)cc1)CNc1ccccc1C,-1.577603,diverse set
IMG24177,CC1CCc2c(C1)sc(NC(=O)COc1ccc(Cl)cc1Cl)c2C(=O)N,-0.421764,diverse set
IMG24090,Cc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccc(Br)cc1,-1.021369,diverse set
IMG24089,CCc1ccc(OCCCCCN2CCCC2)cc1,1.12829,diverse set
IMG24179,Brc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1ccc(cc1)N(C)C,1.367261,diverse set
IMG24092,COc1cc(ccc1OCc1ccccc1)/C=C1\S/C(=N/c2ccccc2)/NC/1=O,-0.783738,diverse set
IMG24178,COc1ccc(\C=N/c2ccc(C)c(C)c2)cc1Br,1.999813,diverse set
IMG24091,O=C(N/N=C/c1ccccc1Br)COc1ccc(C)c(C)c1,-0.924947,diverse set
IMG24151,O=C(N/N=C/c1cccc(Br)c1)COc1ccc(Br)cc1,0.244295,diverse set
IMG24064,COc1ccc(cc1)n1nnnc1c1ccccc1,-0.233349,diverse set
IMG24150,OCC(=O)N/N=C/c1ccccc1F,-0.034846,diverse set
IMG24063,C=CCn1c2ccccc2n2c(C(=O)C)c(nc12)c1ccccc1,-0.500354,diverse set
IMG24149,CN(C)CCCNC(=O)c1ccccc1[N+](=O)[O-],-0.934701,diverse set
IMG24062,O=C(N/N=C/c1ccc(o1)c1cccc(Cl)c1Cl)c1ccncc1,-0.943747,diverse set
IMG24148,COc1ccccc1OCC(=O)N/N=C/c1ccccc1OC,-1.340196,diverse set
IMG24061,Brc1ccc(cc1C)NS(=O)(=O)c1ccccc1[N+](=O)[O-],-0.786977,diverse set
IMG24152,CC1CN=C(S1)Nc1ccccc1,1.460258,diverse set
IMG24065,Fc1ccc2c(c1)sc(C(=O)N/N=C/c1cccs1)c2Cl,-0.169837,diverse set
IMG24121,[Br-].Clc1ccc(c(Cl)c1)C(=O)Cn1nc(C)[n+](N)c1C,-0.951007,diverse set
IMG24208,CSc1ccc(/C=N\NC(=O)C2CC2)cc1,-0.39038,diverse set
IMG24209,COc1cccc(CCNCc2ccc(F)c(F)c2)c1,-1.96977,diverse set
IMG24196,Clc1cc(C)c(OCCCN2CCOCC2)c(C)c1,-0.562451,diverse set
IMG24109,O=C(N/N=C/c1ccccc1C)Cc1nnc(N)s1,-0.210193,diverse set
IMG24195,O=C(NC1CCCCC1)C(=O)N/N=C/c1ccc2OCOc2c1,-0.253527,diverse set
IMG24108,O/N=C(\c1ccc(Cl)cc1)/c1cc2ccccc2o1,0.793716,diverse set
IMG24194,O=C(N/N=C\c1ccc(O)c(I)c1)CNc1ccc(C)cc1,1.144708,diverse set
IMG24107,Cl.CCCCn1c(=N)n(CCO)c2ccccc12,-1.150664,diverse set
IMG24193,COc1cc(Br)cc(\C=N\NC(=O)CNc2ccc(C)cc2)c1O,-1.432523,diverse set
IMG24106,Clc1ccc(cc1)N1C(=O)CC(N2CCC(CC2)Cc2ccccc2)C1=O,1.303227,diverse set
IMG24192,COc1ccc(cc1)NC(=O)O/N=C\c1ccncc1,-0.008153,diverse set
IMG24105,Oc1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(=O)c1ccccc1,-0.217378,diverse set
IMG23933,Brc1cccc(c1)n1c(C)nc(=O)c(c2ccccc2)c1C,-0.072819,diverse set
IMG24020,O=C(N/N=C\c1cc(Br)cc(I)c1O)CNc1ccccc1C,-0.730055,diverse set
IMG24077,COc1cc(ccc1OC)/C(=N/NC(=O)CNc1ccccc1C)\C,-0.115595,diverse set
IMG24164,Brc1ccc(o1)C(=O)N/N=C/c1ccco1,-1.232344,diverse set
IMG24165,O=C(N/N=C/c1cccc(Br)c1)COc1cccc(Br)c1,-0.676892,diverse set
IMG23929,CC(C)c1ncc(n1C)C(O)(c1ccccc1)c1ccccc1,1.139905,diverse set
IMG23930,c1ccc(cc1)OCCn1cnc2ccccc12,0.220692,diverse set
IMG24017,CN1CCN(CC1)NC(=O)c1ccc(Br)cc1,-0.990171,diverse set
IMG24213,COc1cccc(/C=N\NC(=O)C(C)Oc2ccccc2Br)c1,1.387699,diverse set
IMG24126,COc1ccc(cc1)NC(=O)C(CC(=O)O)Cc1ccc(Br)cc1,-1.138528,diverse set
IMG24122,O=C(Nc1ccc(C)c(C)c1)C(=O)NCc1ccccn1,-2.702319,diverse set
IMG24210,Cc1ccc(OCCCCN2CCCC2)c(Cl)c1,0.1698,diverse set
IMG24211,O=C(N/N=C/c1c(Cl)cccc1Cl)CC(=O)N/N=C/c1c(Cl)cccc1Cl,-0.610886,diverse set
IMG24124,Cc1cc(ccc1Br)NS(=O)(=O)c1ccc(C)c(c1)[N+](=O)[O-],0.276572,diverse set
IMG24212,CC1OC(C)CN(C1)C(=O)c1ccc(C)c(c1)[N+](=O)[O-],3.331223,diverse set
IMG24125,COc1cccc(CNc2ccc(cc2C)[N+](=O)[O-])c1,-1.412084,diverse set
IMG23887,CC/C(=N/NS(=O)(=O)C)/Cc1ccccc1,-0.904359,diverse set
IMG23974,O=C(OCC(=O)c1ccc(Cl)c(Cl)c1)CNC(=O)c1ccc(Br)o1,0.47608,diverse set
IMG23888,COc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccc(C)cc1,-0.789844,diverse set
IMG23975,CCOc1ccc2ccccc2c1/C=N\NC(=O)c1ccccn1,0.145266,diverse set
IMG23885,[O-][N+](=O)c1ccccc1CNCc1ccc2OCOc2c1,-0.123562,diverse set
IMG23972,OCCNc1nc2ccccc2n1CC(=O)c1ccccc1,-0.981758,diverse set
IMG23886,CC(C)CNC(=O)C(=O)NCC(C)C,-0.432821,diverse set
IMG23973,COc1ccc(cc1)CNC(=O)C(=O)NC(C)C,0.033692,diverse set
IMG23889,O=C(N/N=C\c1ccc2OCOc2c1)CNc1ccccc1C,-0.421354,diverse set
IMG23976,COc1ccc(CC(C(=O)O)C(=O)O)cc1OC,-1.07859,diverse set
IMG23880,COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.07725,diverse set
IMG23881,O=c1cnnc(N/N=C/c2ccccc2)[nH]1,-0.549533,diverse set
IMG23968,Cc1ccc(c(C)c1)N1C(=O)CC(N2CCN(CC2)Cc2ccc3OCOc3c2)C1=O,1.727448,diverse set
IMG23882,C=CCOc1ccc(cc1)C(=O)NCC1OCCc2ccccc12,-0.148133,diverse set
IMG23969,Cc1ccc(CNCCc2c[nH]c3ccccc23)cc1,1.709206,diverse set
IMG23883,Cc1ccc(C)c(NCc2ccccc2[N+](=O)[O-])c1,1.365474,diverse set
IMG23970,OC(=O)\C=C(\C)/C(=C\c1ccc(I)o1)\C(=O)O,-0.753211,diverse set
IMG23884,Clc1ccc(C(=O)Nc2ccc3OCOc3c2)c(Cl)c1,2.85894,diverse set
IMG23971,COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)cc2)cc1,1.267972,diverse set
IMG24363,CCC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C\1=O)/Nc1ccc(OC)cc1,-0.378048,diverse set
IMG24362,O=C(N/N=C/c1cccs1)Cc1ccc(Cl)cc1,0.578648,diverse set
IMG24275,O=C(N\N=C(\C)/c1ccc(cc1)[N+](=O)[O-])CNc1ccccc1C,-0.981701,diverse set
IMG24268,Cc1cc(ccc1NCc1ccccn1)[N+](=O)[O-],-1.027217,diverse set
IMG24355,O=C(N/N=C/c1cccc2ccccc12)c1ccco1,6.142595,diverse set
IMG24267,COc1cccc(c1)NC(=O)C(=O)N/N=C/c1cccc(OC)c1OC,3.961001,diverse set
IMG24354,O=C(O/N=C\c1ccc(F)cc1)Nc1ccc(Cl)cc1,-0.961468,diverse set
IMG24266,O=C(N/N=C\c1cccc(Cl)c1)CNc1ccccc1C,-0.215982,diverse set
IMG24353,COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc(F)cc/23)cc1,-0.457956,diverse set
IMG24265,Oc1cccc(c1)C(=O)N/N=C1\C(=O)Nc2ccc(F)cc/12,0.859748,diverse set
IMG24407,COc1ccccc1/C=N\NC(=O)C(=O)Nc1ccc(F)cc1,-0.913665,diverse set
IMG24269,COc1ccccc1/C=N\NC(=O)C(=O)NC(C)C,-0.998622,diverse set
IMG24356,O=C(Cn1c2ccccc2nc1C(F)(F)F)c1ccccc1,1.67331,diverse set
IMG24404,NC(=S)NNC(=O)C1COc2ccccc2O1,0.081289,diverse set
IMG24316,OC(=O)C(=O)O.[O-][N+](=O)c1ccc(CNCCc2ccc3OCOc3c2)cc1,-1.752706,diverse set
IMG24403,CCC(Oc1ccc2ccccc2c1Br)C(=O)N/N=C/c1cc(OC)ccc1O,-0.237083,diverse set
IMG24315,O=C(Nc1ccccc1)c1cc(cc(c1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C,0.282205,diverse set
IMG24402,C=CCNC(=S)Nc1cccc2ccccc12,-0.14976,diverse set
IMG24314,Brc1ccc(O)c(c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,-0.91895,diverse set
IMG24506,COc1ccc(C)cc1NCc1ccc(cc1)[N+](=O)[O-],-0.276131,diverse set
IMG24418,OC(C(=O)N\N=C\C=C/c1ccccc1)c1ccccc1,2.512824,diverse set
IMG24505,Clc1ccc(cc1)OC(C)C(=O)N/N=C/c1ccc(Cl)cc1,0.034354,diverse set
IMG24550,COc1cccc(/C=N\NC(=O)C(=O)NC2CCCCC2)c1,0.597501,diverse set
IMG24549,O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1Br,-0.707543,diverse set
IMG24300,Oc1ccc(cc1)\C=C1\SC(=S)N(c2ccc(Br)cc2)C/1=O,1.597424,diverse set
IMG24387,O=C(N/N=C/c1ccc(cc1)C(=O)O)c1cccnc1,0.067563,diverse set
IMG24301,O=C(N/N=C/c1ccccc1C)COc1ccc(Cl)cc1,0.971131,diverse set
IMG24388,COc1ccccc1C(=O)Nc1ccc(F)c(F)c1,0.547962,diverse set
IMG24298,Cc1nn(c(C)c1)c1cc(C)c2ccccc2n1,2.53499,diverse set
IMG24299,CC(=O)Nc1cccc(c1)NS(=O)(=O)c1ccc(F)cc1,-0.156268,diverse set
IMG24386,O=C(COc1ccccc1C)NNC(=O)C(C)(C)C,-0.236689,diverse set
IMG24302,COc1ccc(C)cc1NC(=O)c1c(C)c(C)c(C)c(C)c1C,-0.938907,diverse set
IMG24389,COC(=O)c1ccc(/C=N\NC(=O)Cc2cccc3ccccc23)cc1,-0.690267,diverse set
IMG24577,Cc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccccc1O,-1.263669,diverse set
IMG24490,CCCn1c(S)nc2ccccc12,-0.59687,diverse set
IMG24578,O=C(N/N=C/c1ccc(C)cc1C)COc1cccc(Br)c1,1.787848,diverse set
IMG24491,CCOc1ccc(cc1)\N=C/c1cc(Br)ccc1OC,-0.365032,diverse set
IMG24579,Cc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccc(O)cc1,-1.692084,diverse set
IMG24492,COc1ccc2c(c1)sc(C(=O)N/N=C/c1ccncc1)c2Cl,0.508008,diverse set
IMG24580,COc1ccc(CNc2ccc(Br)c(C)c2)cc1Br,-0.081289,diverse set
IMG24493,Oc1cccc(/C=N\NC(=O)c2ccoc2C)c1,0.27897,diverse set
IMG24581,[O-][N+](=O)c1cccc(/C=N\CC2COc3ccccc3O2)c1,-0.62231,diverse set
IMG24494,O=C(N/N=C/c1ccc(cc1)N(C)C)CO/N=C(\C)/c1cccs1,0.888028,diverse set
IMG24450,COc1ccc(cc1)C(=O)/C=C\Nc1ccccc1[N+](=O)[O-],3.893714,diverse set
IMG24446,COc1ccc(CCNCc2c[nH]c3ccccc23)cc1,-0.983792,diverse set
IMG24534,O=C(N/N=C/c1ccccc1Br)COc1ccc(F)cc1,-0.537707,diverse set
IMG24447,COc1ccc(/C=N\NC(=O)C(C)O)cc1,-0.105743,diverse set
IMG24535,O=C(CCc1ccccc1)NCc1ccccn1,-1.109689,diverse set
IMG24448,Nc1c([nH]nc1c1ccccc1)c1ccccc1,0.92885,diverse set
IMG24536,COCCNC(=O)C(=O)Nc1cccc(OC)c1,0.985764,diverse set
IMG24406,CCC(C)NC(=O)CNC(=O)c1ccccc1,-0.441628,diverse set
IMG24319,O=C(\C=C/c1ccccc1Cl)NC1CCS(=O)(=O)C1,-0.224896,diverse set
IMG24351,O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccccn1,0.021811,diverse set
IMG24264,CCC(c1ccccc1)C(=O)Nc1cccc(Cl)c1C,-0.084563,diverse set
IMG24352,Cl.CC(CCc1ccccc1)NCC(O)c1cccc(c1)[N+](=O)[O-],-0.934884,diverse set
IMG24274,CCCCNCCCOc1cccc(C)c1,-1.644833,diverse set
IMG24361,O=C(N/N=C/c1ccc(cc1)C(C)(C)C)c1ccccn1,3.630047,diverse set
IMG24273,Fc1ccc(CCNCc2cccc(c2)[N+](=O)[O-])cc1,-0.799915,diverse set
IMG24360,C=CC/N=C/c1c(NCC=C)nc2ccccn2c1=O,0.2938,diverse set
IMG24272,O=C(c1ccccc1)C(NC(=O)c1ccco1)Nc1cccc2ccccc12,-0.570878,diverse set
IMG24359,COC(=O)c1ccc(\C=N\NC(=O)COc2cccc(Cl)c2)cc1,-1.478547,diverse set
IMG24271,Clc1ccc(cc1)/C(=N\NC(=O)c1ccco1)\C,4.695088,diverse set
IMG24358,O=C(NC1CC2CCC1C2)c1c(Cl)cccc1Cl,-1.068118,diverse set
IMG24270,CC(NC(=O)C(=O)N/N=C/c1ccccc1)c1ccccc1,-0.060227,diverse set
IMG24357,COc1ccc(CNCCc2ccc(Cl)cc2)cc1C,2.01937,diverse set
IMG24317,Cc1cc(C)n(n1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],0.603101,diverse set
IMG24430,Clc1ccc(cc1)C1NC(=O)Cc2ccccc12,-0.535538,diverse set
IMG24518,CC1=NN(c2ccccc2)C(=O)/C\1=C\Nc1cccc(c1)[N+](=O)[O-],-0.722373,diverse set
IMG24431,COc1ccc(cc1)C(=O)NC(=S)Nc1ccc(cc1)C(=O)C,0.00426,diverse set
IMG24519,O=C(N/N=C/c1ccccn1)Cc1ccccc1,-1.387437,diverse set
IMG24432,O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1ccncc1,-0.342235,diverse set
IMG24520,CC(C)CNC(=O)C(=O)NC1CCCCC1,0.223831,diverse set
IMG24433,COc1ccc(OC)c(CNc2ccc(cc2C)[N+](=O)[O-])c1,-0.968528,diverse set
IMG24521,Cc1ccc(/C=N\NC(=O)C(O)c2ccccc2)c(C)c1,0.278024,diverse set
IMG24434,O=C(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C1CC1)C1CC1,-0.77838,diverse set
IMG24318,O=C(CSCc1ccccc1)N/N=C/c1cccc(c1)C(F)(F)F,0.081289,diverse set
IMG24405,Brc1ccc(O)c(\C=N/c2nonc2c2ccccc2)c1,-0.94439,diverse set
IMG24553,O=C(N/N=C\c1ccncc1)CNc1ccccc1C,-0.269347,diverse set
IMG24466,C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1,0.638481,diverse set
IMG24552,Cc1ccccc1C(=O)Nc1ccccc1C(=O)N,0.058019,diverse set
IMG24465,COc1ccccc1/C=N\NC(=O)C(=O)Nc1ccc(Cl)cc1,-1.643176,diverse set
IMG24551,COc1cc(/C=N\Nc2ccccn2)ccc1OC,0.076872,diverse set
IMG24464,O=C(N/N=C/c1ccc(C)cc1C)COc1ccccc1Br,-0.00426,diverse set
IMG24463,COc1cc(\C=N/n2c(S)nnc2c2ccccc2)cc(OC)c1O,-0.544057,diverse set
IMG24554,Clc1ccc(cc1)CNC(=O)C(=O)NCc1ccccn1,0.59261,diverse set
IMG24467,O=C(CCc1ccccc1)NN1CCOCC1,2.767262,diverse set
IMG24401,O=C(N/N=C/c1ccncc1)COc1cc(Cl)c(Cl)cc1Cl,-0.131774,diverse set
IMG24258,COc1ccc(cc1)NS(=O)(=O)Cc1ccccc1,-1.393905,diverse set
IMG24345,Oc1ccc(/C=N\NC(=O)c2c[nH]c3ccccc23)cc1,0.793368,diverse set
IMG24256,O=S(=O)(NCC1CCCO1)c1ccc2ccccc2c1,-1.442419,diverse set
IMG24343,Fc1ccc2c(c1)sc(C(=O)N/N=C/c1ccc3OCOc3c1)c2Cl,0.904987,diverse set
IMG24257,COc1ccc(cc1)C(=O)NC(=S)Nc1ccc(C)c(Br)c1,3.747188,diverse set
IMG24344,O=C(N/N=C/c1ccc(O)c(I)c1)c1ccccn1,-0.230142,diverse set
IMG24254,NNC(=O)/C(=C\c1ccccc1)\NC(=O)c1ccccc1,-1.151064,diverse set
IMG24255,c1ccc(CNCc2ccc3OCOc3c2)cn1,1.48892,diverse set
IMG24342,O=C(NNC(=O)c1cccc(C)c1)COc1ccccc1C,-0.530135,diverse set
IMG24526,Brc1ccc(o1)C(=O)N/N=C/c1ccncc1,-0.188531,diverse set
IMG24439,Brc1cccc(c1)C(=O)NCC1CCCO1,-0.77838,diverse set
IMG24523,OC(=O)CCSc1nc2ccccc2s1,-1.170982,diverse set
IMG24436,C/C(=N\NC(=O)c1cccnc1)/C=C\c1ccccc1,0.876511,diverse set
IMG24522,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])COc1ccc(I)cc1,0.300979,diverse set
IMG24435,C/C(=C\c1cccc(c1)[N+](=O)[O-])/C(=O)\C=C\C=C/c1ccccc1,-0.001538,diverse set
IMG24525,O=C(C1CCCO1)N1c2ccccc2C(C)(CC1(C)C)c1ccccc1,-0.939933,diverse set
IMG24438,c1ccc(cc1)COc1ccc(cc1)\C=N/n1cnnc1,0.228091,diverse set
IMG24524,O=C(COc1ccc(Cl)cc1)Nc1ccc(C)cc1,1.164986,diverse set
IMG24437,COc1cccc(c1)N1C(=O)CC(N(C)Cc2ccccc2)C1=O,-0.02753,diverse set
IMG24567,O=C(N/N=C/c1ccccc1Br)CCc1ccccc1,1.740045,diverse set
IMG24480,O=C(NC(NCCc1ccccc1)C(Cl)(Cl)Cl)c1ccco1,0.394929,diverse set
IMG24566,CCOc1cc(CNc2ccc(cc2C)[N+](=O)[O-])ccc1OC,-1.473025,diverse set
IMG24479,COc1cccc(/C=N\NC(=O)C(=O)NC(C)c2ccccc2)c1,0.001538,diverse set
IMG24569,CCCc1ncc(C(=O)c2ccc(OC)cc2)n1C,-2.067726,diverse set
IMG24482,OC(C(=O)N/N=C/c1cccc(c1)Oc1ccccc1)c1ccccc1,0.231167,diverse set
IMG24568,Clc1cccc(c1)c1ccc(/C=N\NC(=O)c2ccccn2)o1,-2.062993,diverse set
IMG24481,Cc1ccc(/C=N\NC(=O)C2CC2)o1,1.752627,diverse set
IMG24570,S=C(Nc1ccccc1)NC(=O)c1sc2ccccc2c1Cl,-0.023902,diverse set
IMG24495,O=C(N/N=C(\C)/C12CC3CC(CC(C3)C2)C1)c1ccccn1,1.228054,diverse set
IMG24582,Cc1ccccc1/C=N\NC(=O)c1ccoc1C,8.281197,diverse set
IMG24583,COCC(C)NCc1cccc2ccccc12,-0.268479,diverse set
IMG24451,O=C(N/N=C/c1sccc1C)c1ccncc1,1.972001,diverse set
IMG24539,Br.O=C(Cn1c2=NCCCn2c2ccccc12)c1ccc(cc1)[N+](=O)[O-],1.444785,diverse set
IMG24288,Brc1ccc(cc1)\C=C(/C(=O)O)\C(=C\C(=O)O)/C,-2.2066,diverse set
IMG24375,COc1ccc(\C=N/n2c(S)nnc2c2ccccc2)cc1Br,-1.64081,diverse set
IMG24287,CCOc1ccc2c(c1)oc(=O)c1CCCc21,0.0,diverse set
IMG24290,COc1ccc(cc1)C(=O)/C=C\Nc1ccc(cc1)S(=O)(=O)N,2.798066,diverse set
IMG24377,C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])/c1cccs1,3.505766,diverse set
IMG24289,Brc1cccc(CNCCc2ccc3OCOc3c2)c1,-1.099119,diverse set
IMG24376,CCOC(=O)CN1CC1C(=O)OCC,-1.013452,diverse set
IMG24291,Cc1onc(c1C(=O)NC(c1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl,-1.535264,diverse set
IMG24378,C=CCOc1ccccc1/C=N\NC(=O)c1ccccc1Br,-1.932835,diverse set
IMG24303,O=C(Nc1ccccc1C(C)C)c1ccncc1,-0.162066,diverse set
IMG24390,O=C(N/N=C\c1cc(I)ccc1O)CNc1ccccc1C,-0.021101,diverse set
IMG24304,Cc1ccc(cc1)c1csc(\N=C/c2ccccc2O)n1,3.947039,diverse set
IMG24391,COc1ccc(\C=N/c2c(nc3ccccn23)c2ccc(O)c(OC)c2)cc1Br,-0.523745,diverse set
IMG24305,COc1ccccc1N1CCN(CC1)C(=O)c1cccc(Cl)c1,-0.188058,diverse set
IMG24392,O=C(NCC(=O)O)CNC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C,1.65067,diverse set
IMG24306,O=C(N\N=C\CCc1ccccc1)Cc1ccc(Cl)cc1,-0.417095,diverse set
IMG24393,COC(=O)c1ccc(\C=N\NC(=O)CNc2ccc(C)cc2)cc1,1.969043,diverse set
IMG24307,Cc1cc(ccc1NCc1ccccc1)[N+](=O)[O-],1.645937,diverse set
IMG24394,COc1ccc(cc1)NC(=O)C(=O)NCc1ccccn1,-0.672164,diverse set
IMG24263,Oc1ccc(cc1)\C=[N+](\[O-])/c1ccc(Cl)cc1,0.383175,diverse set
IMG24350,COC(=O)c1cccc(/C=N\NC(=S)N)c1O,1.134577,diverse set
IMG24259,O=Cc1cccc(c1)OC(=O)c1sc2ccccc2c1Cl,0.513806,diverse set
IMG24346,Fc1ccc(cc1)c1nc(NNC(=O)c2ccc(Cl)cc2)nc(c1)c1ccccc1,-0.4761,diverse set
IMG24260,Brc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc1,-0.546779,diverse set
IMG24347,CCOc1ccccc1NCN1C(=O)c2ccccc2C1=O,1.282996,diverse set
IMG24261,COc1ccc(cc1)CNc1cc(C)cc(C)c1,-0.31995,diverse set
IMG24348,O=C(N/N=C\c1ccc(O)c(I)c1)CNc1ccccc1C,0.549461,diverse set
IMG24262,COc1ccc(CNc2ccc(Br)cc2)cc1,-0.064329,diverse set
IMG24349,COc1ccc(cc1)S(=O)(=O)n1cnc2ccccc12,1.190939,diverse set
IMG24283,[K+].[O-]C(=O)c1cc(nc2ccccc12)c1ccccn1,-0.150825,diverse set
IMG24370,Cc1ccc(cc1NC(=O)c1ccco1)[N+](=O)[O-],0.072375,diverse set
IMG24284,Cc1ccc(cc1)C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl,-1.510732,diverse set
IMG24371,O=C(N/N=C/c1c[nH]c2ccccc12)COc1ccccc1C,-0.255463,diverse set
IMG24385,O=C(N/N=C/c1ccc(Cl)cc1)COc1cccc(Br)c1,-0.430032,diverse set
IMG24384,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])COc1ccc(I)cc1,0.042005,diverse set
IMG24297,Oc1ccc(cc1)NC(=O)c1cc(Cl)c(Cl)cc1C(=O)O,2.035817,diverse set
IMG24368,COCCNC(=O)C(=O)N/N=C\c1ccccc1F,-2.084055,diverse set
IMG24510,O=C(N/N=C\c1ccc(cc1)N(C)C)CNc1ccccc1C,-0.507968,diverse set
IMG24423,COc1ccc(CCNCc2cccc(Br)c2)cc1,3.928423,diverse set
IMG24509,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccncc1,-0.885267,diverse set
IMG24422,COc1ccccc1\C=N\NC(=O)CNc1ccc(C)cc1,-1.269862,diverse set
IMG24508,O=C(NCCc1ccccc1)COc1ccc(Cl)cc1C,-0.719454,diverse set
IMG24421,O=C(Nc1ccc(F)c(Cl)c1)c1ccc2OCOc2c1,1.941276,diverse set
IMG24507,Cc1cc(=O)[nH]c(N/N=C/c2ccccc2O)n1,0.107163,diverse set
IMG24420,Brc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O,0.833795,diverse set
IMG24419,OC(=O)CCSCc1ccc(cc1)[N+](=O)[O-],0.132445,diverse set
IMG24528,COc1ccccc1CNCCc1cccc(Cl)c1,0.811511,diverse set
IMG24440,COc1cc(/C=C2\SC(=O)NC/2=O)cc(Cl)c1O,1.177174,diverse set
IMG24527,COc1cc(CNC(C)C)cc(OC)c1,-0.816638,diverse set
IMG24572,COC(=O)c1ccc(\C=N\NC(=O)CNc2ccccc2C)cc1,-0.477835,diverse set
IMG24484,Brc1ccc(cc1)OC(C)C(=O)N/N=C/c1cccc(c1)[N+](=O)[O-],-0.758383,diverse set
IMG24571,COc1ccc(CNCCc2ccccc2F)cc1,1.125072,diverse set
IMG24341,[I-].NC1=N[N+](C)(CC1)c1ccccc1,0.848507,diverse set
IMG24340,O=C(N/N=C(\C)/c1ccncc1)c1ccc2OCOc2c1,-0.294984,diverse set
IMG24253,CC(=O)OC(C)(C)C#CCN1CCCC1,-0.239805,diverse set
IMG24543,O=C(N/N=C/c1ccccc1)COc1ccc(F)cc1,-1.228409,diverse set
IMG24456,O=C(NC1CCCC1)c1cc(nc2ccccc12)c1ccccc1,1.430902,diverse set
IMG24541,[O-][N+](=O)c1cccc(/C=N\Nc2ccc3ccccc3n2)c1,1.952714,diverse set
IMG24454,Br.C=CCn1c(=N)n(CC(=O)c2ccc(cc2)c2ccccc2)c2ccccc12,-0.87935,diverse set
IMG24542,NNC(=O)C1COc2ccccc2O1,-0.63639,diverse set
IMG24455,OCCNCCCOc1cccc(C)c1C,-0.213221,diverse set
IMG24452,C/C(=C\c1ccccc1)/C=N\Nc1nc(C)cc(=O)[nH]1,-1.880418,diverse set
IMG24540,CCCOc1ccccc1\C=C1\SC(=S)NC/1=O,0.032934,diverse set
IMG24453,Fc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccccc1O,-0.048198,diverse set
IMG24559,COc1c(/C=N\NC(=O)c2ccccc2OCc2ccccc2)cccc1OC,-2.458789,diverse set
IMG24472,COc1ccccc1CNCc1cccnc1,-0.786899,diverse set
IMG24557,COc1cc(ccc1OC)c1nnc(S)n1c1ccccc1,0.510256,diverse set
IMG24470,O=C(N\N=C\CCc1ccccc1)c1cccnc1,-0.520708,diverse set
IMG24558,O/N=C(\c1ccc(F)cc1)/c1cc2ccccc2o1,-0.463794,diverse set
IMG24471,O=C(N/N=C/c1ccccc1Br)COc1ccc(I)cc1,0.058019,diverse set
IMG24555,Fc1ccc(NC(=O)c2ccc3OCOc3c2)c(F)c1,-0.030646,diverse set
IMG24468,COc1ccc(OC)c(c1)NS(=O)(=O)c1ccc(cc1)NC(=O)C,-0.010058,diverse set
IMG24556,Brc1ccc(O)c(/C=N\NS(=O)(=O)c2ccccc2)c1,3.50553,diverse set
IMG24469,O=C(N/N=C\c1ccc(Cl)cc1)CNc1ccccc1C,-0.262878,diverse set
IMG24533,CCOc1ccc(cc1)\N=C\c1ccc(OC)c(Br)c1,-1.165933,diverse set
IMG24573,NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1,0.944035,diverse set
IMG24486,CN(C)CCCn1c(N)nc2ccccc12,2.801537,diverse set
IMG24485,c1ccc(nc1)N/N=C/c1ccncc1,0.0,diverse set
IMG24575,CC(=O)N/C(=C/c1ccc2OCOc2c1)/C(=O)O,-0.856159,diverse set
IMG24488,Brc1ccc(o1)C(=O)N/N=C/c1ccccc1O,0.213221,diverse set
IMG24574,O=C(N/N=C/c1sccc1C)Cc1ccc(Cl)cc1,-1.013452,diverse set
IMG24487,O=C(N/N=C/c1cccc(O)c1)Cc1ccc(Cl)cc1,-0.937566,diverse set
IMG24395,COC(C(=O)N/N=C/c1ccc(Cl)cc1)c1ccccc1,-1.138718,diverse set
IMG24576,CCC(Oc1ccccc1)C(=O)NCc1ccncc1,-0.640413,diverse set
IMG24489,CCC(c1ccccc1)C(=O)Nc1cc(C)ccc1C,0.080264,diverse set
IMG24308,COc1ccc(cc1)\N=C/c1cn(nc1c1ccccc1)c1ccccc1,1.016647,diverse set
IMG24396,Clc1ccc2oc(cc(=O)c2c1)C(F)F,0.004772,diverse set
IMG24449,CCCCNCCCOc1cc(C)ccc1C,-0.754163,diverse set
IMG24293,COc1cc(CNc2ccc(Br)cc2C)ccc1OC,-1.657454,diverse set
IMG24380,O=c1cc(oc2ccccc12)C(F)(F)C(F)F,0.17232,diverse set
IMG24292,COc1ccccc1CNCc1ccc(C)cc1,-0.112211,diverse set
IMG24379,Oc1cccc(/C=N\NC(=O)c2ccc(Br)o2)c1,0.351858,diverse set
IMG24295,Brc1ccc(o1)C(=O)Nc1ccccc1C(C)C,-2.144321,diverse set
IMG24382,CCC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C\1=O)/Nc1ccccc1O,-1.212159,diverse set
IMG24512,Clc1ccc(C(=O)Nc2ccccc2C(=O)N)c(Cl)c1,-0.664551,diverse set
IMG24381,COc1ccc(cc1)C1NC(=S)NC(=C1C(=O)Nc1ccc(C)cc1)C,2.508288,diverse set
IMG24373,CCC(C(=O)Nc1ccc2ccccc2c1)c1ccccc1,-0.293722,diverse set
IMG24286,O=C(CC(c1ccccc1)c1ccccc1)N1CCOCC1,0.084563,diverse set
IMG24296,COc1ccc(CNC2CCCCCC2)c2ccccc12,-0.081289,diverse set
IMG24515,Fc1ccc(cc1)N1C(=S)S/C(=C\c2ccccc2)/C1=O,-0.328312,diverse set
IMG24428,O=C(N/N=C/c1c(F)cccc1Cl)C1CC1,-0.918161,diverse set
IMG24247,CCC(=C1C(=O)CC(C)(C)CC1=O)Nc1cccc2ccccc12,-0.095173,diverse set
IMG24334,COc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(OC)cc1,-0.977402,diverse set
IMG24244,COCC(C)NCc1ccccc1Br,-1.089614,diverse set
IMG24331,COc1cc(/C=N\Nc2cccc3cccnc23)cc(OC)c1O,2.222573,diverse set
IMG24243,CCOc1cc(\C=N\NC(=S)N)ccc1O,0.632328,diverse set
IMG24246,O=C(N/N=C(\C)/C12CC3CC(CC(C3)C2)C1)c1cccnc1,0.522443,diverse set
IMG24333,Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)[N+](=O)[O-],-0.223831,diverse set
IMG24332,O=C(N/N=C/c1ccc(cc1)[N+](=O)[O-])NC12CC3CC(CC(C3)C2)C1,-0.058019,diverse set
IMG24329,Clc1cccc(c1)N1C(=O)CC(C1=O)N(CCc1ccccc1)C(=O)C,1.661714,diverse set
IMG24242,Clc1cc(/C=N\NC(=O)c2ccccn2)c(O)c(Cl)c1,-0.221741,diverse set
IMG24330,c1ccc(C/N=C/c2ccc3OCOc3c2)cn1,0.22036,diverse set
IMG24252,CCC(CC)NCc1ccc2OCOc2c1,-1.064489,diverse set
IMG24339,OCC(=O)N/N=C/c1cccc(Br)c1,0.171571,diverse set
IMG24249,COc1ccc(cc1NS(=O)(=O)Cc1ccccc1)[N+](=O)[O-],0.105743,diverse set
IMG24248,COc1cc(CNCCc2ccccc2)cc(OC)c1,0.843222,diverse set
IMG24335,Cc1ccc(cc1)NC(=O)C1=C(C)N(C)C(=O)NC1c1cccs1,0.984186,diverse set
IMG24251,COc1ccc(cc1)\C=C\C(=O)CC(O)(c1ccccc1)C(F)(F)F,-0.058019,diverse set
IMG24250,COc1ccc(cc1)NC(=O)ON=C1c2ccccc2c2ccccc12,3.402074,diverse set
IMG24337,O=C(N/N=C\c1cc2OCOc2cc1Br)CNc1ccc(C)cc1,-1.059756,diverse set
IMG24280,Cc1cc(C)c(C(=O)Nc2cccc(c2)C(=O)Nc2ccccc2Cl)c(C)c1,0.552301,diverse set
IMG24367,CC(=O)CC(O)(c1ccccc1)C(Cl)(Cl)Cl,-0.006823,diverse set
IMG24276,O=C(NNC(=O)c1ccc(Cl)cc1)COc1ccccc1C,-2.435913,diverse set
IMG24277,COc1ccc(\C=N/c2nc3ccccc3n2C)c2c(OC)cccc12,-0.765246,diverse set
IMG24364,O=C(COc1cc(C)c(Cl)c(C)c1)NNC(=O)c1ccc(F)cc1,-0.037903,diverse set
IMG24278,COc1ccc(Br)c(/C=N\NC(=O)COc2cccc(Cl)c2)c1,0.342235,diverse set
IMG24365,COC(=O)C1=C(C)NC(=O)N(C(=O)C)C1c1ccc(Cl)cc1,-2.641601,diverse set
IMG24279,CCOc1ccc2cc(ccc2c1)C(=O)C1CCCCC1,3.916314,diverse set
IMG24366,O=C(N1CCCC1)C(=O)N/N=C/c1ccccc1O,1.877617,diverse set
IMG24513,O=C(N\N=C\CCc1ccccc1)c1ccncc1,0.217442,diverse set
IMG24426,O=C(N/N=C/c1ccccc1)CSc1nc2ccccc2s1,-0.65197,diverse set
IMG24514,[O-][N+](=O)c1ccc(/C=N\CC2COc3ccccc3O2)cc1,0.535814,diverse set
IMG24427,C/C(=N\NC(=O)c1cccnc1)/C1COc2ccccc2O1,-0.234796,diverse set
IMG24313,CCc1ccc(OCC(=O)N/N=C/c2cccc(OC)c2)cc1,-0.080264,diverse set
IMG24400,CCC(CC)NCc1cc(Br)c(OC)cc1OC,0.006823,diverse set
IMG24312,COc1cccc(OC)c1C(=O)N1CC(C)OC(C)C1,-1.401281,diverse set
IMG24399,O=C(N/N=C\c1ccc(o1)c1ccc(Br)cc1)CNc1ccc(C)cc1,0.598842,diverse set
IMG24311,COc1ccc(OC)c(c1)NC(=O)C(=O)N/N=C/c1ccccc1F,-0.774988,diverse set
IMG24398,COc1ccc(\C=N\NC(=O)CNc2ccc(C)cc2)cc1I,0.279996,diverse set
IMG24310,COCCCNS(=O)(=O)Cc1ccccc1,0.217718,diverse set
IMG24397,Oc1cccc(/C=N\Nc2cccc3cccnc23)c1,4.014563,diverse set
IMG24309,O=C(N/N=C/c1ccncc1)/C(=C\c1ccccc1)\NC(=O)c1ccccc1,0.808789,diverse set
IMG24424,COc1ccccc1CCNCc1cc2OCOc2cc1[N+](=O)[O-],1.797314,diverse set
IMG24294,COc1ccc(cc1)/C=C1\SC(=O)N(c2ccccc2)C/1=O,2.769747,diverse set
IMG24425,O=C(N/N=C/c1c(Cl)cccc1Cl)C1CC1c1ccccc1,0.413624,diverse set
IMG24374,O=C(O/N=C\c1ccccc1Cl)Nc1cccc(Cl)c1,0.365111,diverse set
IMG24383,COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(cc1)C(C)C,0.023902,diverse set
IMG24497,Clc1ccc(/C=N\Nc2ccc(cn2)C(F)(F)F)cc1,0.271319,diverse set
IMG24410,Clc1ccc(/C=N\NC(=O)c2ccccn2)cc1,8.424844,diverse set
IMG24498,Brc1ccc(O)c(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2C)c1,0.751717,diverse set
IMG24411,COc1ccccc1CCNCc1ccc(F)cc1,-0.279089,diverse set
IMG24408,c1ccc(cc1)c1nn(c2ccccc2)[n+](n1)c1[n-]nnn1,-1.946285,diverse set
IMG24496,Brc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C,-0.032934,diverse set
IMG24409,Nc1ccc(cc1)/C(=N\Nc1nc(nc(n1)N1CCCCC1)N1CCCCC1)\C,-0.275618,diverse set
IMG24499,COc1ccc(OC)c(c1)NC(=O)C(=O)NCc1ccccc1,-0.324959,diverse set
IMG24412,Oc1cccc(c1)N1C(=S)S/C(=C\c2ccccc2Cl)/C1=O,-0.250494,diverse set
IMG24532,Cc1cc(N/N=C/c2cn(C)c3ccccc23)nc2ccccc12,-1.027335,diverse set
IMG24445,COc1ccc(cc1NS(=O)(=O)c1c(C)cc(C)cc1C)[N+](=O)[O-],-0.629764,diverse set
IMG24529,OCCS(=O)(=O)c1ccc(N/C=C2\C(=NN(c3ccccc3)C/2=O)C)cc1,-1.219968,diverse set
IMG24442,CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc2CCCc12,0.637534,diverse set
IMG24441,COc1ccc(OC)cc1/C=C1\SC(=N)NC/1=O,0.582395,diverse set
IMG24531,Cc1cc(NCc2cccc(c2)[N+](=O)[O-])ccc1Br,-0.435317,diverse set
IMG24444,Cl.CCCCOC(=O)CSc1nc2cc(OC)ccc2[nH]1,-1.627676,diverse set
IMG24530,CN1CCN(CC1)NC(=O)c1ccc([N+](=O)[O-])c(C)c1,-1.561927,diverse set
IMG24443,COc1ccc(C)cc1NCc1ccc(Br)cc1,0.452592,diverse set
IMG24503,COc1ccc(cc1)CNc1ccc(F)cc1C,0.718823,diverse set
IMG24416,CCC(Oc1ccccc1)C(=O)NC1CCCC1,0.271319,diverse set
IMG24502,COc1ccc(cc1)\C=C1\SC(=S)N(CCC(=O)Nc2cccc(c2)C(=O)O)C/1=O,-1.053525,diverse set
IMG24415,COc1ccccc1/C=N\c1ccc2c(c1)nc(C)n2Cc1ccccc1,-0.792066,diverse set
IMG24501,Cc1ccc(cc1)C(NC(=O)C(F)(F)F)c1ccccc1,0.003116,diverse set
IMG24414,COc1ccc(cc1)C1=NNC(=Nc2ccccc12)c1ccccc1,-0.534236,diverse set
IMG24500,COc1ccc(CNCCc2ccc(F)cc2)cc1,0.021101,diverse set
IMG24413,CCCOc1ccc(cc1)N1C(=O)CC(N2CCCCC2CC)C1=O,0.364795,diverse set
IMG24504,CCC(=O)c1cc(I)cc(I)c1O,0.500908,diverse set
IMG24417,COc1cc(ccc1OC)S(=O)(=O)Nc1cccc(c1)C(F)(F)F,-0.412046,diverse set
IMG24473,CC(C)CNC(=O)C(=O)N/N=C/c1cccc(Br)c1,-0.123768,diverse set
IMG24560,CCOC(=O)CCN1C(=S)S/C(=C\c2ccccc2OC)/C1=O,-0.98671,diverse set
IMG24561,C=CCNC(=O)C(=O)N/N=C/c1ccccc1Cl,-0.004772,diverse set
IMG24548,Clc1cccc(c1)NC(=O)c1cccc(N)c1,3.15162,diverse set
IMG24461,c1ccc(cc1)\C=N\n1cnc2ccccc12,3.854193,diverse set
IMG24547,CCOC(=O)c1ccc(cc1)NC(=O)CCc1ccccc1,-1.153943,diverse set
IMG24460,Cc1cc(ccc1NCc1ccc2OCOc2c1)[N+](=O)[O-],1.791161,diverse set
IMG24546,COc1ccc(C=O)cc1OCc1ccc(Cl)cc1Cl,-1.310763,diverse set
IMG24459,NC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl,2.504857,diverse set
IMG24545,Brc1ccc(NCc2cccnc2)c(C)c1,-1.546544,diverse set
IMG24458,CC(=O)c1cc(Br)c(C)c(Br)c1O,-0.468369,diverse set
IMG24544,CC(=CC(=O)CC(O)(c1ccccc1)c1ccccc1)C,-0.236137,diverse set
IMG24457,O=C(N/N=C/c1ccccn1)c1sc2ccccc2c1Cl,0.915321,diverse set
IMG24285,COc1ccc(cc1)/C(=C/C(=O)C(C)(C)C)\N,-1.063227,diverse set
IMG24372,COc1cccc(/C=N\NC(=O)c2c[nH]c3ccccc23)c1O,1.949914,diverse set
IMG24429,[Na+].[O-]C(=O)\C=C(/C)\C=C/c1ccccc1,-0.255029,diverse set
IMG24516,Oc1ccc(cc1)C1NC(=S)NC(=C1C(=O)Nc1cccc(C)c1)C,-0.148655,diverse set
IMG24517,COc1ccc(Br)cc1/C=N\c1ccc(C)c(C)c1,-0.136034,diverse set
IMG24281,O=c1c2cccc3cccc(c(=O)n1CC1CCCO1)c23,1.006037,diverse set
IMG24282,O=C(Nc1sc(C)c(C)c1C(=O)N)C1CCCCC1,-1.670076,diverse set
IMG24369,[O-][N+](=O)c1cc2OCOc2cc1CNCCc1ccc2OCOc2c1,0.80591,diverse set
IMG24565,O=C(CCc1ccccc1)Nc1ccccc1C(=O)N,0.604206,diverse set
IMG24478,CCOc1ccc(Br)cc1\C=N\c1ccc(OC)cc1,0.355566,diverse set
IMG24474,O=C1CSC(=S)N1NC(=O)c1ccccc1,-0.047803,diverse set
IMG24562,O=C(/C=C\c1ccc(o1)c1ccccc1[N+](=O)[O-])c1cccs1,-0.234638,diverse set
IMG24563,CCOc1cc(\C=N\NC(=O)CNc2ccccc2C)ccc1O,-1.545913,diverse set
IMG24476,CCOc1ccc(/C=N\NC(=O)C2CC2)cc1OC,-0.500711,diverse set
IMG24564,[Na+].COc1cc(OC)ccc1/C=C\C(=C\C(=O)[O-])/C,-1.711726,diverse set
IMG24477,CCOc1cc(ccc1O)\C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C/1=O,-1.611663,diverse set
IMG24239,COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C/1=O,0.02753,diverse set
IMG24326,Cc1nc2ccccc2n1CCOc1ccccc1,-0.072375,diverse set
IMG24240,CSc1ccc(/C=N\NC(=O)c2cccnc2)cc1,-0.36306,diverse set
IMG24327,COC(=O)CNS(=O)(=O)c1c(C)cc(C)cc1C,-0.400214,diverse set
IMG24237,O=C(N/N=C/c1cc(Br)ccc1O)Cc1cccc2ccccc12,-0.592689,diverse set
IMG24324,Brc1ccc(o1)C(=O)N/N=C(\C)/c1cccnc1,2.940884,diverse set
IMG24238,COc1c(/C=N\NC(=O)CSc2nc3ccccc3s2)cccc1OC,-0.522404,diverse set
IMG24325,COc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCc1ccccc1,-0.631263,diverse set
IMG24241,O=C(N/N=C/c1c[nH]c2ccccc12)COc1cc(C)ccc1C(C)C,0.245997,diverse set
IMG24328,Brc1ccc(cc1)CS(=O)(=O)c1nc2ccccc2n1C,-0.295023,diverse set
IMG24232,[I-].CC[n+]1c2SCC(O)Cn2c2ccccc12,-1.449794,diverse set
IMG24233,Brc1cccc(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-],-0.263785,diverse set
IMG24320,n1ccc(cc1)/C=N\Nc1cccc2cccnc12,6.925668,diverse set
IMG24234,O=C(Nc1ccc(Br)c(C)c1)c1ccccc1F,1.651459,diverse set
IMG24321,Clc1ccc(C(=O)Nc2cccc(N)c2)c(Cl)c1,0.121598,diverse set
IMG24235,COc1cccc(\C=N\NC(=O)CNc2ccccc2C)c1O,-0.267256,diverse set
IMG24322,COc1ccc(Cl)cc1NS(=O)(=O)Cc1ccccc1,-0.528872,diverse set
IMG24236,O=C(N/N=C/c1ccc(o1)[N+](=O)[O-])Cc1cccc2ccccc12,4.931028,diverse set
IMG24323,O=C(NC(C)c1ccccc1)C(=O)N/N=C/c1ccccc1Cl,0.009979,diverse set
IMG24715,O=C(N/N=C/c1cccc(Br)c1)Cc1ccc(Cl)cc1,-0.351134,diverse set
IMG24714,Cc1cccc(c1)NC(=O)c1ccc2c(c1)C(=O)N(c1cccc(c1)C(=O)Nc1cccc(C)c1)C2=O,0.845058,diverse set
IMG24627,CCc1ccc(cc1)NC(=O)COc1ccc(Cl)cc1,-1.352059,diverse set
IMG24620,CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)c1ccccc1,-1.329995,diverse set
IMG24707,O=C(Nc1ncccc1C)c1ccc(o1)[N+](=O)[O-],-0.740559,diverse set
IMG24619,Oc1ccc(C(=O)NN=C2CCC(CC2)c2ccccc2)c(O)c1,-0.396065,diverse set
IMG24706,c1ccc(cc1)N(\N=C\c1ccc2OCOc2c1)c1ccccc1,2.160397,diverse set
IMG24618,COc1ccc2c(c1)sc(C(=O)N/N=C/c1ccc3OCOc3c1)c2Cl,0.976806,diverse set
IMG24705,S=C(Nc1ncccn1)NC(=O)c1ccc(Cl)cc1Cl,0.352131,diverse set
IMG24617,CC1=NN(c2ccccc2)C(=O)/C\1=C\Nc1ccc(cc1)[N+](=O)[O-],-0.447909,diverse set
IMG24759,O=C(N/N=C/c1ccc(s1)[N+](=O)[O-])Cc1cccc2ccccc12,0.89005,diverse set
IMG24621,COc1ccc(cc1)NC(=O)C(=O)N/N=C/c1cccs1,1.565916,diverse set
IMG24708,O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1cccnc1,-0.334335,diverse set
IMG24756,O=C(N/N=C/c1cccc(O)c1)COc1ccc(Cl)cc1,-1.381328,diverse set
IMG24668,CNC(=O)C(=O)Nc1ccc(F)cc1,0.224686,diverse set
IMG24755,COc1ccc(\C=N\NC(=O)CNc2ccccc2C)cc1Br,-0.619613,diverse set
IMG24667,C/C(=N\NC(=O)c1ccoc1C)/c1ccc2ccccc2c1,1.257904,diverse set
IMG24754,COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C2)C1,-0.743469,diverse set
IMG24666,O1CCN(CCC/N=C/c2ccc3OCOc3c2)CC1,-0.816133,diverse set
IMG24858,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,-0.436145,diverse set
IMG24770,OC(C(=O)N/N=C/c1ccccc1)c1ccccc1,-0.859141,diverse set
IMG24857,C=CCN1C(=S)S/C(=C/c2ccc(OC)c(Br)c2)/C1=O,2.204869,diverse set
IMG24902,Ic1cccc(c1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OC1CCCC1,-0.354627,diverse set
IMG24814,CC(=O)NC(=O)NC(c1ccccc1)c1cccc(Cl)c1,0.956162,diverse set
IMG24901,COc1c(ccc(OC)c1C)C1NC(=S)NC(=C1C(=O)Nc1cccc(F)c1)C,0.263637,diverse set
IMG24652,[Br-].Clc1ccc(cc1)C(=O)Cn1nc[n+](N)c1,-0.856548,diverse set
IMG24739,[O-][N+](=O)c1cc2OCOc2cc1CNC(Cc1ccccc1)c1ccccc1,0.977503,diverse set
IMG24653,CC(C)CNC(=O)CC(=O)N/N=C/c1ccccc1O,-1.068069,diverse set
IMG24740,Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccc(I)cc1,0.821707,diverse set
IMG24650,O=C(NNC(=O)c1ccccc1C)Nc1ccccc1,-1.052874,diverse set
IMG24651,O=C(N/N=C/c1c(Cl)cccc1Cl)COc1ccc(Br)cc1,-0.928498,diverse set
IMG24738,Ic1cccc(c1)c1nnc(o1)c1ccccc1,1.48095,diverse set
IMG24654,COc1ccc(c(O)c1)C(=O)\C=C(\N)/C(F)(F)F,0.094058,diverse set
IMG24741,OCC(=O)N/N=C/c1cccc2ccccc12,1.083448,diverse set
IMG24929,CCN(CC)C(=O)c1c(sc2CCCCCc12)NC(=O)c1ccco1,0.152771,diverse set
IMG24842,OCC(=O)N/N=C/c1ccc(cc1)C(=O)OC,0.038061,diverse set
IMG24930,O=C1S/C(=C\c2cc3OCOc3cc2Cl)/C(=O)N1c1ccccc1,0.544171,diverse set
IMG24843,O=C(N/N=C/c1ccc(C)cc1O)Cc1cccc2ccccc12,1.967616,diverse set
IMG24931,COc1ccc(\C=C2\SC(=S)N(C)C/2=O)cc1Br,-0.343348,diverse set
IMG24844,O=C(\C=C/c1ccccc1)Nc1ccc(cc1)OC(F)(F)F,3.535076,diverse set
IMG24932,CCOC(=O)c1cnn(c2ccccc2)c1NC(=O)c1ccco1,-0.527134,diverse set
IMG24845,COc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1Cl,-0.2937,diverse set
IMG24933,Cc1oc(=O)c2c(n1)sc1CCCCCc21,-0.799387,diverse set
IMG24846,COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C/1=O,-0.745409,diverse set
IMG24802,OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC(=C2C(=O)C)C)C1,-0.825939,diverse set
IMG24798,Cc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(C)cc2)cc1,1.113387,diverse set
IMG24886,CC1CCc2c(C1)sc(NC(=O)c1ccccc1)c2C(=O)N(C)C,-0.403252,diverse set
IMG24799,COc1cc(OC)cc(c1)\C=C1\NC(=S)NC/1=O,-1.002556,diverse set
IMG24887,O=C(N1CCCCC1)c1c(sc2CCCCCc12)NC(=O)c1ccccc1,0.009568,diverse set
IMG24800,COC(=O)C([N+](=O)[O-])C(C)c1c[nH]c2ccccc12,-0.013025,diverse set
IMG24888,CCCCn1nc(CC(=O)O)c2ccccc2c1=O,-0.029736,diverse set
IMG24758,Clc1ccc(/C=N\NC(=O)C(=O)NCc2ccco2)c(Cl)c1,-0.225471,diverse set
IMG24671,Fc1cccc(/C=N\NC(=O)c2ccc(cc2)C(C)(C)C)c1,0.033607,diverse set
IMG24703,[Br-].N[n+]1cnn(c1)CC(=O)c1ccccc1,-0.581614,diverse set
IMG24616,Clc1ccc(/C=N\NC(=O)C(C)Oc2ccc(Br)cc2)cc1,-1.333911,diverse set
IMG24704,Cc1ccc(cc1)N(CC(=O)NN=C(C)C)S(=O)(=O)c1ccccc1,-0.044022,diverse set
IMG24626,OC(=O)CCn1ncc2ccccc12,-1.540448,diverse set
IMG24713,Brc1ccc(cc1)c1nnc(o1)c1ccccc1,7.074499,diverse set
IMG24625,Cc1ccc(/C=N\NC(=O)Cc2cccc3ccccc23)cc1,-1.088739,diverse set
IMG24712,CCOC(=O)CCN1C(=S)S/C(=C\c2cccc(OC)c2)/C1=O,-0.888727,diverse set
IMG24624,Oc1ccc(cc1)C(=O)N/N=C/c1ccccc1Br,0.283841,diverse set
IMG24711,Clc1cccc(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-],-0.993905,diverse set
IMG24623,Br.OCCNc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,-1.139137,diverse set
IMG24710,COc1cc(ccc1OC)S(=O)(=O)NCc1ccncc1,-0.39535,diverse set
IMG24622,COc1ccc(cc1)\N=C\c1cc(I)cc(I)c1OC,0.832324,diverse set
IMG24709,CN1CCN(CC1)S(=O)C12CC3CC(CC(C3)C2)C1,0.802553,diverse set
IMG24669,COC(=O)c1ccc(/C=N\NC(=O)C(=O)NCC(C)C)cc1,0.296927,diverse set
IMG24782,COc1ccc(cc1)C1C2=C(OC31C(=O)CC(C)(C)CC3=O)CC(C)(C)CC2=O,0.236212,diverse set
IMG24870,COC(=O)CSCc1ccc(cc1)[N+](=O)[O-],-0.408569,diverse set
IMG24783,Cl.Cl.OC(COc1cc(C)ccc1C(C)C)CN1CCN(CC1)Cc1ccccc1,0.071624,diverse set
IMG24871,COc1c(\C=N\NC(=O)CNc2ccc(C)cc2)cc(Br)cc1Br,-0.189606,diverse set
IMG24784,COc1cc(CNc2ccc(Br)c(C)c2)ccc1OC,2.599769,diverse set
IMG24872,OC(C(=O)N/N=C/c1ccc(cc1)C(=O)O)c1ccccc1,-0.056438,diverse set
IMG24785,Brc1ccc(/C=N\NC(=O)C(=O)NC(C)c2ccccc2)cc1,1.232392,diverse set
IMG24873,c1ccc(cn1)c1nc2ccccc2c(n1)N1CCCC1,-0.372625,diverse set
IMG24786,Oc1ccc(/C=N\N=C2\SC(Cc3cccc4ccccc34)C(=O)N\2)cc1,0.949698,diverse set
IMG24670,O=C(NC(c1ccccc1)c1ccccc1)NC(=O)C(C(C)C)N1C(=O)c2ccccc2C1=O,0.567628,diverse set
IMG24757,Clc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1C)[N+](=O)[O-],-1.364617,diverse set
IMG24905,Clc1c(cccc1Cl)/C=N\NS(=O)(=O)c1ccccc1,1.878232,diverse set
IMG24818,O=C(N/N=C\c1cccc(Cl)c1Cl)CNc1ccc(C)cc1,-1.1674,diverse set
IMG24904,O=C(N/N=C\c1ccc(C)cc1O)CNc1ccc(C)cc1,-0.711132,diverse set
IMG24817,O=C(O/N=C(\c1ccccc1)/c1ccccn1)Nc1ccccc1,0.199977,diverse set
IMG24903,Cc1ccc(C)c(c1)NC(=O)C1C(c2ccccc2)C1(Cl)Cl,-1.796987,diverse set
IMG24816,O=C(N/N=C/c1cccnc1)COc1ccc(Br)cc1,-1.172312,diverse set
IMG24815,O=C(NN/C=C1\C(=NN(c2ccccc2)C/1=O)C)c1ccccc1,-1.296688,diverse set
IMG24906,OC1CCCCC1P(=O)(O)CN1CCOCC1,-0.027258,diverse set
IMG24819,CCOc1cc(\C=N/N(c2ccccc2)c2ccccc2)ccc1O,0.717137,diverse set
IMG24753,Clc1ccc(cc1)C(=O)NN1CCOCC1,-0.990387,diverse set
IMG24610,O=C(Nc1ccc(C)c(C)c1)c1cccc(C#Cc2ccccc2)c1,3.895778,diverse set
IMG24697,COc1ccc(Br)cc1CNC1CCCCC1C,1.128634,diverse set
IMG24608,COc1cccc(CNc2ccc(C)c(C)c2)c1,-0.088952,diverse set
IMG24695,O=C(N/N=C/c1cc(O)c(Br)cc1Br)C(O)c1ccccc1,1.456135,diverse set
IMG24609,Clc1ccc(/C=N\NC(=O)C(Oc2ccccc2)Oc2ccccc2)cc1,-0.589436,diverse set
IMG24696,O=C(N/N=C\c1ccc(C)o1)CNc1ccccc1C,0.0,diverse set
IMG24606,Brc1ccc(cc1)N1C(=O)CC(Nc2ccc(C)c(Cl)c2)C1=O,-0.574242,diverse set
IMG24607,Fc1ccc(cc1)N1C(=O)CC(N2CCC(CC2)C(=O)N)C1=O,-0.449866,diverse set
IMG24694,COC(=O)NNC(=S)NC(=O)c1ccccc1,-0.352131,diverse set
IMG24878,O=C1S/C(=C/c2ccccc2Cl)/C(=O)N1c1ccccc1,0.678997,diverse set
IMG24791,Clc1cccc(c1)N1C(=S)S/C(=C/c2cccnc2)/C1=O,-0.567364,diverse set
IMG24875,CC1CCc2c(C1)sc(NC(=O)c1ccccc1)c2C(=O)N1CCCCC1,-0.000194,diverse set
IMG24788,Brc1cccc(c1)NS(=O)(=O)c1ccc(cc1)[N+](=O)[O-],-0.310534,diverse set
IMG24874,O=C1CCCN1CP(=O)(O)CCc1ccccc1,-0.247112,diverse set
IMG24787,COc1ccccc1CCNCc1ccccc1C(F)(F)F,-1.228715,diverse set
IMG24877,COc1ccc(cc1)N1C(=S)S/C(=C/c2ccccc2Cl)/C1=O,-0.349089,diverse set
IMG24790,COc1cc(/C=N\c2ccc(cc2)C(=O)O)ccc1OC(=O)c1sc2ccccc2c1Cl,1.618131,diverse set
IMG24876,Cc1cccc(NCN2C(=O)S/C(=C/c3ccccc3F)/C2=O)c1,1.135036,diverse set
IMG24789,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(F)c1,-1.054788,diverse set
IMG24919,OC1CCC2(C)C(CCC3C2=CCC2(C)C3CC(C)C2(O)C(=O)C)C1,2.40138,diverse set
IMG24832,O=C(N/N=C/c1cccs1)c1ccccn1,-0.076192,diverse set
IMG24918,COc1ccc(cc1)C(=O)\C=C/c1ccccc1C(F)(F)F,-1.168626,diverse set
IMG24831,S=C(NNC(=O)c1cccc(C)c1[N+](=O)[O-])Nc1ccccc1,1.028377,diverse set
IMG24921,O=C1CCCN1CP(=O)(O)C(Cc1ccccc1)C(=O)O,0.029736,diverse set
IMG24834,COc1cc(Cl)c(OC)cc1NC(=O)c1ccc(Br)o1,0.407652,diverse set
IMG24920,Fc1cccc(Cl)c1C(=O)n1nnc2ccccc12,-1.664745,diverse set
IMG24833,O=C(NCCc1ccccc1)c1c(C)onc1c1ccccc1Cl,-1.398374,diverse set
IMG24922,CCN1C(=O)/C(=C/c2cc(Br)ccc2O)\SC1=S,-1.10941,diverse set
IMG24847,[O-][N+](=O)c1cccc(CNC2CCCCCC2)c1,-0.268056,diverse set
IMG24934,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C/C=C/c2ccccc2)CC1,-0.093688,diverse set
IMG24935,O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12,-1.578844,diverse set
IMG24803,O=C(O/N=C(\c1ccccc1)/c1ccccn1)Nc1ccc(Cl)cc1,1.096235,diverse set
IMG24891,COc1ccc(cc1)NC(=O)C(=O)NN=C1CCN(C)CC1,0.363375,diverse set
IMG24640,CCOc1ccc(\C=N\c2ccc(OC)cc2)cc1OC,-0.73883,diverse set
IMG24727,O=C(Nc1ccccc1)Nc1ccc(C)c(F)c1,2.393029,diverse set
IMG24639,O=C(COc1cc(C)c(Cl)c(C)c1)NNC(=O)C(C)(C)C,-1.152171,diverse set
IMG24642,Cc1ccc(cc1)N1C(Nc2ccccc2C1=O)c1cccc(c1)[N+](=O)[O-],-0.300472,diverse set
IMG24729,CCCCn1c2nc(c3ccccc3)c(C(=O)C)n2c2ccccc12,0.0,diverse set
IMG24641,Clc1ccc(cc1)C(=O)CN1c2ccccc2C2(OCCO2)C1=O,-0.955845,diverse set
IMG24728,O=CC1=C(Oc2ccccc2C1c1ccccc1)c1ccc(OC)c(OC)c1,-0.133168,diverse set
IMG24643,Cc1cc(ccc1NCc1ccccc1[N+](=O)[O-])[N+](=O)[O-],-1.883505,diverse set
IMG24730,CNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl,-0.171705,diverse set
IMG24655,O=C(NC(C)c1ccccc1)C(=O)N/N=C/c1ccccc1F,-1.072981,diverse set
IMG24742,O=C(N/N=C/c1cccnc1)Cc1ccc(Cl)cc1,-0.669305,diverse set
IMG24656,O=S1(=O)CC2(CCCCC12)N1CCOCC1,-0.299282,diverse set
IMG24743,O=S(=O)(N1CCN(CC1)Cc1ccccc1)c1ccc2ccccc2c1,0.011058,diverse set
IMG24657,O=C(N/N=C/c1ccc(Cl)cc1)COc1ccc(F)cc1,-0.032161,diverse set
IMG24744,Fc1ccc(NCc2ccccc2[N+](=O)[O-])c(C)c1,-0.009568,diverse set
IMG24658,COc1ccccc1/C=N\N(c1ccccc1)c1ccccc1,0.618008,diverse set
IMG24745,O=C(O/N=C\c1ccccc1Cl)Nc1ccccc1Cl,-1.782657,diverse set
IMG24659,Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1/N=C\c1ccc[nH]1,0.599745,diverse set
IMG24746,CC(=O)CC(O)(c1ccccc1)C(F)(F)F,-1.043536,diverse set
IMG24615,O=C(N/N=C\c1cc(I)ccc1O)CNc1ccc(C)cc1,0.355967,diverse set
IMG24702,O=C(NCc1ccccc1)COc1ccc(Cl)cc1C,0.013025,diverse set
IMG24611,CN1CCN(CC1)C(=S)NC(=O)c1ccccc1,-0.73883,diverse set
IMG24698,Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2ccccc12,-0.335155,diverse set
IMG24612,O=C(N/N=C\c1ccc(C)cc1O)CNc1ccccc1C,2.346582,diverse set
IMG24699,Brc1cc(/C=N\NC(=O)c2ccccn2)c(O)c(I)c1,0.056244,diverse set
IMG24613,Clc1ccc2oc(cc(=O)c2c1)C(Cl)(Cl)Cl,0.013025,diverse set
IMG24700,CC(=O)\C=C/c1cn(C(=O)C)c2ccccc12,1.191475,diverse set
IMG24614,O=CNC(c1ccccc1)c1cccc(c1)[N+](=O)[O-],-0.637144,diverse set
IMG24701,Clc1ccc2ncnc(c3ccccc3)c2c1,-0.437132,diverse set
IMG24635,Fc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1,0.275939,diverse set
IMG24722,Cc1ccc(cc1)C(=O)N/N=C/c1nc2ccccc2n1C,-0.56836,diverse set
IMG24636,Cc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccc2OCOc2c1,-0.663194,diverse set
IMG24723,CCOC(=O)\C=C(\C)/NNc1nc(C)cc(O)n1,-1.041111,diverse set
IMG24737,COc1ccccc1CCNCc1ccc(Br)cc1.OC(=O)C(=O)O,-0.044022,diverse set
IMG24736,OC(C(=O)N/N=C/c1c2ccccc2cc2ccccc12)c1ccccc1,0.42976,diverse set
IMG24649,C=CCn1c2nc(C)cn2c2ccccc12,0.977803,diverse set
IMG24720,Clc1ccc(cc1)CNC(=O)C(=O)N/N=C/c1cccs1,0.072241,diverse set
IMG24862,O=C1S/C(=C/c2ccccc2C)/C(=O)N1c1ccccc1,1.90011,diverse set
IMG24775,CN1CCCN(CC1)c1cc(C)c2ccc(Cl)cc2n1,-0.389618,diverse set
IMG24861,I.CCCn1c(=N)n(N)c2ccccc12,-0.095416,diverse set
IMG24774,S=C1S/C(=C/c2cccc(c2)OC(=O)c2ccco2)/C(=O)N1,0.037558,diverse set
IMG24860,Cc1ccnc(c1)NS(=O)(=O)Cc1ccccc1,-0.084102,diverse set
IMG24773,O=C(CSCc1ccc(Br)cc1)Nc1ccc(cc1)C(=O)C,0.538042,diverse set
IMG24859,CC1=NN(c2ccc(C)c(C)c2)C(=O)\C/1=C\NNC(=O)c1ccccc1,-1.458922,diverse set
IMG24772,S=C1NC(C)(C)C=C(C)N1c1cccc(c1)C(=O)C,0.177128,diverse set
IMG24771,[O-][N+](=O)c1cccc2c3cccnc3ccc12,-0.236212,diverse set
IMG24880,NNC(=O)CSc1nc2ccccc2c(=O)n1CC(=C)C,0.044022,diverse set
IMG24792,COC(=O)c1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1,0.054472,diverse set
IMG24879,CN(C)C(C)c1ccccc1C(O)(c1ccccc1)c1ccccc1,-0.638053,diverse set
IMG24924,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)c(Cl)c1,-1.310939,diverse set
IMG24836,Brc1ccc(o1)C(=O)N/N=C/c1ccc(cc1)N(C)C,4.334313,diverse set
IMG24923,CN1CCC(=NNC(=O)CSCc2ccccc2)CC1,0.029736,diverse set
IMG24693,[Br-].Clc1ccc(c(Cl)c1)C(=O)C(C)n1nc[n+](N)c1,0.477856,diverse set
IMG24692,Cn1ccnc1CC(O)(c1ccccc1)c1ccccc1,-0.926629,diverse set
IMG24605,O=C1N(\N=C\c2cccc3ccccc23)C(=O)C2C1C1C=CC2C21CC2,-1.967889,diverse set
IMG24895,COc1ccccc1/C=C1\SC(=S)N(c2cccc(Cl)c2)C/1=O,-0.915756,diverse set
IMG24808,O=C1CC(C)(C)CC2=C1C(c1ccc(o1)c1cc(ccc1Cl)[N+](=O)[O-])C1=C(O2)CC(C)(C)CC1=O,-0.604807,diverse set
IMG24893,O=C(N/N=C\c1ccc(cc1)C(=O)O)CNc1ccccc1C,0.712084,diverse set
IMG24806,COc1cc(ccc1OC)C1(CCCC1)C(=O)O,0.7563,diverse set
IMG24894,COCC(C)NCc1ccc(OC)c(Br)c1,0.411806,diverse set
IMG24807,C=CCN1C(=S)S/C(=C/c2cccc(OCc3ccc(cc3)[N+](=O)[O-])c2)/C1=O,0.111333,diverse set
IMG24804,COc1ccc(/C=N\NC(=O)C2CC(=O)N(C2)c2ccc(Br)cc2)cc1,-2.185186,diverse set
IMG24892,O=C(Oc1c(C)cccc1C)CN1C(=O)c2ccccc2C1=O,-2.107557,diverse set
IMG24805,COc1ccccc1CNc1cc(C)ccc1C,-0.038061,diverse set
IMG24911,OP(=O)(CCc1ccccn1)CN1CCCCC1,-0.709421,diverse set
IMG24824,CCc1noc(C)c1c1[nH]c2ccccc2c1C(=O)C(=O)N(C)C,-1.088889,diverse set
IMG24909,Oc1ccc(/C=N\Nc2nccc(=O)[nH]2)cc1,0.902475,diverse set
IMG24822,COC(=O)C1=C(C)NC(=O)CC1c1cccc(F)c1,1.168846,diverse set
IMG24910,Clc1ccc(cc1)n1c(C)nc2c(cnn2c2ccccc2)c1=O,0.574207,diverse set
IMG24823,COc1ccc(Br)cc1CNCCc1cccc(Cl)c1,0.229713,diverse set
IMG24907,Brc1ccc(cc1)NC(=O)C(C)Cc1ccccc1,1.687558,diverse set
IMG24820,COc1ccccc1\C=N\NC(=O)CNc1ccccc1C,-1.316794,diverse set
IMG24908,C/C=C/C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccc(OC)cc1,-0.521719,diverse set
IMG24821,Cc1ccn2c(c1)nc(C)c2C(=O)N/N=C\c1cccc2ccccc12,1.335172,diverse set
IMG24885,COc1ccc(cc1)NC(=O)Nc1ccc(C)cc1,-0.072241,diverse set
IMG24925,S=C(NC(=O)c1ccccc1)Nc1ccccc1F,0.42476,diverse set
IMG24838,COc1ccc(CNC23CC4CC(CC(C4)C3)C2)cc1C,0.038061,diverse set
IMG24837,O=C(NCCc1ccccc1)c1ccccc1CN1C(=O)c2ccccc2C1=O,1.069541,diverse set
IMG24927,Clc1ccc(cc1)CNC(=O)C(=O)NCc1ccco1,-0.378966,diverse set
IMG24840,O=C(NCCN1CCOCC1)c1ccc(cc1)C(C)(C)C,-0.10151,diverse set
IMG24926,C=CCN1C(=S)S/C(=C/c2cccc(Oc3ccccc3)c2)/C1=O,-0.078687,diverse set
IMG24839,O=C(N/N=C/c1cccc(c1)Oc1ccccc1)COc1ccc(F)cc1,-0.323436,diverse set
IMG24747,Cc1ccc(cc1)C(=O)N/N=C/c1cccs1,2.262841,diverse set
IMG24928,CCN(CC)C(=O)c1cnn(c2ccccc2)c1NC(=O)c1ccco1,0.027258,diverse set
IMG24841,CC(C)NC(=O)CC(=O)N/N=C/c1ccc(F)cc1,-1.54006,diverse set
IMG24660,O=C(NCc1ccccc1)C(=O)N/N=C/c1ccc2OCOc2c1,-1.668061,diverse set
IMG24748,Brc1cccc(CSc2nc3ccccc3[nH]2)c1,1.066649,diverse set
IMG24801,CCOc1cccc(/C=N\c2ccc(Br)cn2)c1O,0.203698,diverse set
IMG24645,Fc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)Cc2ccccc2)C1=O,0.757279,diverse set
IMG24732,Brc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(Br)c1,-0.377202,diverse set
IMG24644,COc1ccc(cc1)C(=O)NC(=S)Nc1ccccc1S,2.72874,diverse set
IMG24731,[O-][N+](=O)c1ccc(cc1)N1CCN(CC1)S(=O)(=O)Cc1ccccc1,1.832076,diverse set
IMG24647,O=C(NCCCN1CCOCC1)c1cccc(c1)[N+](=O)[O-],-0.203698,diverse set
IMG24734,COc1ccc(cc1)Nc1cc(C)c2ccccc2n1,0.863206,diverse set
IMG24864,OP(=O)(CCc1ccncc1)CN1CCOCC1,-0.328136,diverse set
IMG24733,Fc1ccc(NCc2cc3OCOc3cc2[N+](=O)[O-])c(C)c1,-0.54231,diverse set
IMG24725,Cc1ccc2OC(O)(CC(=O)c2c1)C(F)(F)C(F)F,-0.029736,diverse set
IMG24638,COc1ccc(cc1NCc1ccc(F)c(F)c1)[N+](=O)[O-],-1.070996,diverse set
IMG24648,COc1cc(OC)c(Br)cc1CNc1ccc(cc1C)[N+](=O)[O-],0.355967,diverse set
IMG24867,S=C1N/C(=C/c2ccc(I)cc2)/C(=O)N1,-0.949284,diverse set
IMG24780,O=C1NC(=O)/C(=C/c2ccc(C)cc2C)\S1,0.838479,diverse set
IMG24599,[Br-].OC1(C[n+]2ccccc2N1Cc1ccccc1)c1ccccc1,-0.350253,diverse set
IMG24686,CCOc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],0.061209,diverse set
IMG24596,CCOc1cc(/C=C2\NC(=S)NC/2=O)cc(Br)c1O,-0.939363,diverse set
IMG24683,O=C(\C=C/c1ccco1)OCC(=O)c1cccc(c1)[N+](=O)[O-],-1.419556,diverse set
IMG24595,O=c1cc(C)c2c(C)nn(c3ccccc3)c2o1,0.525564,diverse set
IMG24598,O=S(=O)(N\N=C\C=C/c1ccccc1)c1ccccc1,0.51037,diverse set
IMG24685,Brc1ccc(cc1)c1ccc(/C=N\NC(=O)c2ccncc2)o1,0.521878,diverse set
IMG24684,O=S(=O)(Cc1ccccc1)Nn1cnnc1,-0.044736,diverse set
IMG24681,O=C(N/N=C/c1ccccc1[N+](=O)[O-])Cc1cccc2ccccc12,-0.400606,diverse set
IMG24594,Cc1ccc(cc1)NC(=O)C(=O)N/N=C/c1ccc(F)cc1,-1.586349,diverse set
IMG24682,COC(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F,-1.01887,diverse set
IMG24604,O=C(N/N=C/c1cccc(c1)[N+](=O)[O-])NC12CC3CC(CC(C3)C2)C1,-0.422494,diverse set
IMG24691,COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1,-0.476472,diverse set
IMG24601,Fc1ccc(\C=N\OC(=O)Nc2cccc3ccccc23)cc1,0.990193,diverse set
IMG24600,Fc1cccc(CCNCc2ccccc2[N+](=O)[O-])c1,0.938904,diverse set
IMG24687,CC(C)CNC(=O)C(=O)NCc1ccccn1,-0.824652,diverse set
IMG24603,CCOc1cc(ccc1O)\C=C1\SC(=S)N(c2ccc(Br)cc2)C/1=O,-1.849051,diverse set
IMG24690,COc1ccc(cc1)C1Nc2ccccc2C(=O)N1c1ccccc1,5.719547,diverse set
IMG24602,O=C(NCC1CCCO1)COc1ccc(Cl)cc1,-0.909918,diverse set
IMG24689,Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],0.268532,diverse set
IMG24632,CCOc1cc(\C=C2\SC(=N)NC/2=O)cc(I)c1O,2.135943,diverse set
IMG24719,Clc1ccc(c(Cl)c1)C(=O)Cn1nc(C)nc1C,-0.053272,diverse set
IMG24628,OC(=O)COc1cc2oc(=O)cc(c3ccccc3)c2cc1Cl,0.2666,diverse set
IMG24629,O=C(Nc1cccc(c1)C(F)(F)F)C(=O)NCc1cccnc1,1.691315,diverse set
IMG24716,O=C1N(C(=O)C2C1C1C=CC2C1=C1CCCC1)c1ccccc1C,-1.389555,diverse set
IMG24630,CCn1c(NC(=O)c2ccccc2)nc2ccccc12,0.173962,diverse set
IMG24717,O=C(N/N=C\c1ccc(F)cc1)CNc1ccccc1C,-0.159218,diverse set
IMG24631,O=C(N/N=C\c1cccs1)CNc1ccccc1C,-0.037558,diverse set
IMG24718,O=Cc1ccccc1OCc1ccc(cc1)[N+](=O)[O-],1.418771,diverse set
IMG24865,Ic1ccc(cc1)/C=C1\SC(=O)N(c2ccccc2)C/1=O,2.974326,diverse set
IMG24778,COc1ccccc1/C=N\NS(=O)(=O)c1ccccc1,-0.371355,diverse set
IMG24866,O=C(Nc1ccc(cc1)\C=C/c1ccccc1)Nc1ccccc1,2.646057,diverse set
IMG24779,Nc1ccc(cc1)C(=O)NN=C1C2CC3CC1CC(O)(C3)C2,-0.443596,diverse set
IMG24665,Oc1ccc(cc1)N1C(=S)S/C(=C\c2c(Cl)cccc2Cl)/C1=O,-0.804951,diverse set
IMG24752,[O-][N+](=O)c1ccccc1CNC1CCCC1,0.906849,diverse set
IMG24664,O=C(N/N=C/c1cccs1)c1ccc(cc1)N(C)C,-0.088811,diverse set
IMG24751,COc1ccc2c(c1)nc(S)n2C,-0.944195,diverse set
IMG24663,Clc1ccc(s1)/C(=N\NC(=O)c1ccoc1C)\C,-0.455219,diverse set
IMG24750,O=C1NC(=O)c2ccc(Oc3ccc(cc3)[N+](=O)[O-])cc12,-0.210471,diverse set
IMG24662,Brc1ccccc1/C=N\NC(=O)c1ccoc1C,6.985899,diverse set
IMG24749,O=Cc1cccc(OCc2ccccc2Cl)c1,3.760547,diverse set
IMG24661,O=C1N/C(=N\c2ccccc2)/SC1Cc1ccccc1Cl,1.660168,diverse set
IMG24776,O=c1c2cccc3cccc(c(=O)n1C1CCS(=O)(=O)C1)c23,-0.978729,diverse set
IMG24646,COc1cc(OC)c(Br)cc1CNc1ccc(F)cc1C,-0.853868,diverse set
IMG24777,O=C(N/N=C/c1ccncc1)C1CCCCC1,-0.349512,diverse set
IMG24726,COc1ccccc1N1CCN(CC1)C1CC(=O)N(CCc2ccccc2)C1=O,-0.359036,diverse set
IMG24735,Cl.Clc1ccc(cc1)OCC(O)CN1C(C)CCCC1C,0.301989,diverse set
IMG24849,NNC(=O)CSc1nnc(c2ccccc2)n1c1ccccc1,-0.814255,diverse set
IMG24762,O=C(COc1ccc(Cl)cc1)Nc1ccc(I)cc1,0.963746,diverse set
IMG24850,Brc1cccc(c1)/C(=N\NC(=O)C(O)c1ccccc1)\C,-0.681087,diverse set
IMG24763,Cc1ccc2ccc(cc2c1)S(=O)(=O)NCc1ccccn1,3.497385,diverse set
IMG24760,COc1ccc(cc1)CC1S\C(=N\c2ccc(Br)cc2)\NC1=O,-1.399811,diverse set
IMG24848,O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2C(=CC1(C)C)C,-1.466664,diverse set
IMG24761,S=C1S/C(=C\c2ccc3OCOc3c2)/C(=O)N1NC(=O)c1ccccc1,-0.408543,diverse set
IMG24851,O=C(N1CCOCC1)c1c(sc2CCCCc12)NC(=O)c1ccccc1Cl,-0.130381,diverse set
IMG24764,CCOc1ccc(cc1)\N=C\c1ccc(OCC)c(OCC)c1,-0.975289,diverse set
IMG24884,Cc1ccc(cn1)CCP(=O)(O)CN1CCOCC1,-0.631201,diverse set
IMG24797,Clc1ccc(/C=N\NC(=O)C(O)c2ccccc2)cc1,-0.031288,diverse set
IMG24881,O=C(COc1ccccc1)Nc1ccc(cc1)OCc1ccccc1,1.644568,diverse set
IMG24794,O=C(N\N=C\CCc1ccccc1)COc1ccc(Cl)cc1,-0.475916,diverse set
IMG24793,COc1cc(ccc1OC)/C=C1\C=C(OC/1=O)c1ccccc1,-1.467185,diverse set
IMG24883,COc1c(cccc1OC)CNc1cc(C)ccc1C,-0.603978,diverse set
IMG24796,O=c1[nH]c2ccc(/N=C3\CC(=O)CC(C)(C)C\3)cc2[nH]1,1.407263,diverse set
IMG24882,CCNC(=O)C(=O)Nc1cccc(c1)C(F)(F)F,1.430085,diverse set
IMG24795,C\C(=N/NC(=O)c1ccccn1)\C=C\C=C/c1ccccc1,-0.115002,diverse set
IMG24855,Brc1cccc(NCN2C(=O)S/C(=C/c3ccccc3F)/C2=O)c1,-0.251327,diverse set
IMG24768,[O-][N+](=O)c1cccc(\C=N/n2cc(nc2N)c2ccccc2)c1,0.849,diverse set
IMG24854,OP(=O)(CCc1ccccc1)CN1CCOCC1,1.521762,diverse set
IMG24767,NC(=O)C(c1ccccc1)c1ccccc1,-0.234616,diverse set
IMG24853,O=C(Nc1sc2CCCc2c1C(=O)N(C)C)c1ccccc1,1.253424,diverse set
IMG24766,O=C(N/N=C\c1cccc2ccccc12)COc1cccc(Cl)c1,0.076192,diverse set
IMG24852,COc1nc(cc(n1)c1ccccc1)c1ccc(C)cc1,0.573061,diverse set
IMG24765,Cc1cc(N/N=C\c2cccnc2)nc2ccccc12,0.169385,diverse set
IMG24856,OC(=O)c1ccc2NC(C3CC=CC3c2c1)c1cccc(Cl)c1Cl,0.487795,diverse set
IMG24769,O=C1CCC(N1)C(=O)NCc1ccc(Cl)cc1,-0.614084,diverse set
IMG24825,CCC(C(=O)Nc1cc(C)cc(C)c1)c1ccccc1,-0.033607,diverse set
IMG24912,O=C(CC(=O)C)Nc1ccccc1C,-0.870614,diverse set
IMG24913,CN1CCC(=NNC(=O)CSCc2ccccc2Cl)CC1,0.389389,diverse set
IMG24900,O=C1S/C(=C/c2cccnc2)/C(=O)N1c1ccccc1,0.569313,diverse set
IMG24813,O=C(Nc1ccccc1C)N1CCOCC1,0.189844,diverse set
IMG24899,CCOc1ccc(cc1)NC(=O)c1c(sc2CCCCc12)NC(=O)c1ccco1,0.986048,diverse set
IMG24812,NC(=O)NC(c1ccccc1)c1cccc(c1)[N+](=O)[O-],-1.814642,diverse set
IMG24898,COc1ccc(/C=C\C(=O)\C=C/c2ccccc2)cc1,-0.274987,diverse set
IMG24811,CCC(=C1C(=O)CC(CC1=O)c1ccccc1)Nc1ccc(C)cc1,-0.442062,diverse set
IMG24897,COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C/2=O)cc(Br)c1O,-0.832289,diverse set
IMG24810,CCCNC(=C1C(=O)CC(C)(C)CC1=O)CC,-0.275736,diverse set
IMG24896,CCCOc1ccccc1NC(=O)Nc1cccc2ccccc12,-0.790242,diverse set
IMG24809,COc1ccc(\C=N\NC(=O)CNc2ccccc2C)cc1I,-0.038061,diverse set
IMG24637,CCC(c1ccccc1)C(=O)Nc1ccccc1OC,0.185435,diverse set
IMG24724,COc1ccc(cc1)NC1CC(=O)N(c2cccc(OC)c2)C1=O,0.420421,diverse set
IMG24781,COc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N,0.593422,diverse set
IMG24868,O=CNC(C)c1ccc(Cl)c(Cl)c1,0.189862,diverse set
IMG24869,C/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc(C)cc1,1.738829,diverse set
IMG24633,O=C(N/N=C/c1ccccc1Br)COc1ccccc1Br,-0.76488,diverse set
IMG24634,O=C(ON=C(c1ccccc1)c1ccccc1)Nc1ccccc1,-0.280146,diverse set
IMG24721,S=C(Nc1ccccc1)N/C(=N/c1ccccc1)/c1ccccc1,-0.25877,diverse set
IMG24917,COc1ccc(O)c(c1)/C=C1\SC(=S)N(c2cccc(Cl)c2)C/1=O,-0.138283,diverse set
IMG24830,Cc1cc(ccc1NCc1ccccc1C)[N+](=O)[O-],-2.139047,diverse set
IMG24826,[O-][N+](=O)c1cc(NC(=O)OCCCC)c(C)cc1,0.759519,diverse set
IMG24914,O=C(N\N=C(\C)/c1cccnc1)Cc1ccc(Cl)cc1,-2.774904,diverse set
IMG24915,COc1ccc(cc1)NC(=O)O/N=C(\c1ccccc1)/c1ccccn1,0.044736,diverse set
IMG24828,O=C(N/N=C/c1cccnc1)c1ccoc1C,0.088952,diverse set
IMG24916,Fc1ccc(\C=N\OC(=O)Nc2ccccc2Cl)cc1,-0.544506,diverse set
IMG24829,Clc1ccc(CCNCc2ccccc2[N+](=O)[O-])c(Cl)c1,1.466735,diverse set
IMG24591,OC(=O)\C=C/C(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccccc2)C1=O,0.627479,diverse set
IMG24678,Clc1ccc(s1)/C(=N\NC(=O)c1ccccc1O)\C,-0.072338,diverse set
IMG24592,Brc1ccc(/C=N\NC(=O)C(=O)NCc2ccccc2)cc1,-1.178547,diverse set
IMG24679,CCOC(=O)c1ccccc1NC(=O)/C=C\c1ccccc1,1.477661,diverse set
IMG24589,Clc1cccc(c1)N1CCN(CC1)C(=O)c1cc(ccc1Cl)[N+](=O)[O-],-2.002643,diverse set
IMG24676,COc1ccccc1/C=N\NC(=O)C(C)O,-1.454486,diverse set
IMG24590,O=C(N/N=C/c1ccccc1OCc1ccccc1)CC1(C)OCCO1,-1.228944,diverse set
IMG24677,NNc1nc(nc(n1)N1CCCC1)N1CCCC1,0.815181,diverse set
IMG24593,Nc1cccc(c1)/C(=N\NC(=O)c1ccc(Br)o1)\C,-0.185435,diverse set
IMG24680,Fc1ccc(cc1)NC(=O)CC1Sc2ccccc2NC1=O,-1.539752,diverse set
IMG24584,Fc1c(\C=C(/C(=O)O)\c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F,1.196069,diverse set
IMG24585,Br.Cc1ccc(C)c(c1)c1csc(Nc2cccc(c2)C(F)(F)F)n1,1.175963,diverse set
IMG24672,O=C(Nc1ccc(C)c(F)c1)Nc1ccc(Cl)c(Cl)c1,2.574037,diverse set
IMG24586,Cc1ccc(NCc2ccccc2[N+](=O)[O-])c(Br)c1,-0.630354,diverse set
IMG24673,COc1ccc(\C=N\NC(=O)CNc2ccc(C)cc2)cc1Cl,1.492661,diverse set
IMG24587,O=C(N/N=C/c1cccs1)c1ccoc1C,-0.408428,diverse set
IMG24674,[Br-].Cc1cc(C)c[n+](c1)CC(=O)c1cc2ccccc2oc1=O,0.903419,diverse set
IMG24588,[O-][N+](=O)c1cccc(N/C=C/C(=O)c2ccco2)c1,0.031288,diverse set
IMG24675,O=C(Nc1ccc(C)c(Cl)c1)c1ccc2OCOc2c1,4.054802,diverse set
IMG25067,O=C(Nc1cccc(C)c1C)C(=O)NCC1CCCO1,-0.472781,diverse set
IMG25066,Clc1ccc(cc1N1C(=O)C2C3C=CC(C3)C2C1=O)C(F)(F)F,1.203184,diverse set
IMG24979,Fc1ccc(cc1)NC(=O)C(=O)NN=C1CCCCC1,0.111118,diverse set
IMG24972,COc1ccc(OC)c(c1)C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,-0.864877,diverse set
IMG25059,COc1cc(cc(Br)c1O)C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,-0.149336,diverse set
IMG24971,O=C1CC(c2cccc(c2)[N+](=O)[O-])c2ccc3ccccc3c2N1,-0.71271,diverse set
IMG25058,Fc1ccc(cc1)C1(O)C(C)C(c2ccccc2)N(C)C(c2ccccc2)C1C,-1.068003,diverse set
IMG24970,COc1ccc2c(CC/C(=C\c3ccccc3F)/C2=O)c1,2.340547,diverse set
IMG25057,OCCN1C(=O)C2C3C=CC(C4CC34)C2C1=O,0.668829,diverse set
IMG24969,O=C(Nc1ccc(Cl)c(c1)C(F)(F)F)Nc1ccccc1Cl,-0.300088,diverse set
IMG25111,COC(=O)c1cc(Cl)c(N)cc1OC,-0.876201,diverse set
IMG24973,COc1ccc(cc1)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1,2.785017,diverse set
IMG25060,COc1ccccc1C1NC(=O)NC(=C1C(=O)OCCc1ccccc1)C,-1.310055,diverse set
IMG25108,COc1cc(ccc1OC)C(=O)\C=C/c1cc(Br)ccc1OC,1.368091,diverse set
IMG25020,COc1cc(ccc1OC)C1NC(=O)NC(=C1C(=O)OCC(Cl)(Cl)Cl)C,-0.721203,diverse set
IMG25107,Brc1ccc(O)c(c1)C(=O)N/N=C1\C(=O)N(C)c2ccccc/12,-0.439516,diverse set
IMG25019,ON=C1C(C)C(NC(c2ccco2)C1C)c1ccco1,0.128104,diverse set
IMG25106,CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1,-1.411264,diverse set
IMG25018,O=C1Nc2ccc3ccccc3c2C(C1)c1ccccc1,-0.03468,diverse set
IMG25210,Brc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)Cc2ccc3OCOc3c2)C1=O,-0.407667,diverse set
IMG25122,O=C(CCNC(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)c1ccccc21,-0.18614,diverse set
IMG25209,O=C(CSc1nnc(c2cccc(F)c2)n1c1ccccc1)NC1CCCC1,-0.181185,diverse set
IMG25254,CCOC(=O)Cc1c(C)nc(Cc2ccc(cc2)OC(C)C)nc1O,-2.136005,diverse set
IMG25166,O=C(COc1ccccc1C)NC1CCCCC1,7.325975,diverse set
IMG25253,OC(=O)CCn1c(nc2ccccc12)C1CCCCC1,-1.365968,diverse set
IMG25004,CCCOc1ccc(cc1)N1C(=O)CC(NCc2ccc3OCOc3c2)C1=O,0.498967,diverse set
IMG25091,CN1CCC(=NNC(=O)C(=O)NCc2cccnc2)CC1,-0.762252,diverse set
IMG25005,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(I)c1,-1.646239,diverse set
IMG25092,CC(=O)Nc1nn2c(=O)cc([nH]c2n1)c1ccccc1,-0.749513,diverse set
IMG25002,Ic1ccc(O)c(c1)C(=O)N/N=C/c1sccc1C,0.730403,diverse set
IMG25003,CN1CCC(=NNC(=O)C(=O)Nc2ccccc2)CC1,0.109702,diverse set
IMG25090,Cc1ccc(cc1)C(=O)NNC(=S)NC(C)(C)C,-1.01846,diverse set
IMG25006,O=C1CC(c2cccc(Cl)c2)c2ccc3ccccc3c2N1,-1.801237,diverse set
IMG25093,COc1ccccc1C1OCC2C(C)C=C(C)C1C2C,0.263993,diverse set
IMG25281,COc1ccccc1N1C(=O)C=C(Nc2ccccc2)C1=O,0.011324,diverse set
IMG25194,COc1ccc(CCNC=C2C(=O)CC(C)(C)CC2=O)cc1,0.71271,diverse set
IMG25282,O=C(N/N=C/c1c(Cl)cccc1Cl)CSc1ncccn1,-1.569801,diverse set
IMG25195,CC1=NN(c2ccccc2)C(=O)/C\1=C\Nc1ccccc1,-1.117546,diverse set
IMG25283,Oc1ccc(cc1)NC(=O)c1ccccc1F,-0.779239,diverse set
IMG25196,CCOP(=O)(OCC)C(O)c1cccc(c1)[N+](=O)[O-],1.83804,diverse set
IMG25284,Clc1ccc(COc2ccc(cc2)\C=N/n2cnnc2)c(Cl)c1,-0.058744,diverse set
IMG25197,C=CCn1c2ccccc2c2nnc(SCc3ccccc3Cl)nc12,0.045296,diverse set
IMG25285,CN(C)/C=N/n1c(C)nc2sc3CCCCc3c2c1=O,-1.47567,diverse set
IMG25198,CCOC(=O)c1sc2ncn(\N=C\N(C)C)c(=O)c2c1C,0.45084,diverse set
IMG25154,N=C1NC(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)\S1,-1.285991,diverse set
IMG25150,COc1ccc(cc1)NC(=O)Nc1ccc(I)cc1F,2.78077,diverse set
IMG25238,CN(C)c1ccc(cc1)c1nc2ccccc2[nH]1,3.578411,diverse set
IMG25151,S=C1S/C(=C\c2ccc(cc2)C(C)C)/C(=O)N1NC(=O)c1ccccc1,0.225774,diverse set
IMG25239,Cc1ccc(C)c(c1)NC(=O)CN(c1ccc(cc1)Oc1ccccc1)S(=O)(=O)C,0.020525,diverse set
IMG25152,Fc1ccc(cc1)/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)\C,-0.079976,diverse set
IMG25240,c1ccc(cc1)N/N=C1\CCCc2nn(nc/12)c1ccccc1,-0.346092,diverse set
IMG25110,COC(C(=O)NN=C1CCN(C)CC1)c1ccccc1,-0.649719,diverse set
IMG25023,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC,-0.111118,diverse set
IMG25055,CCOc1ccc(cc1)NC(=O)CCN1C(=O)c2ccccc2C1=O,0.005662,diverse set
IMG24968,COc1ccc(cc1)CNC1CC(=O)N(c2ccccc2)C1=O,0.363078,diverse set
IMG25056,COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)cc1,0.866292,diverse set
IMG24978,CN1CCC(=NNC(=O)C(C)Sc2ccccc2)CC1,1.012798,diverse set
IMG25065,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,-0.007785,diverse set
IMG24977,COc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1,-1.385785,diverse set
IMG25064,COc1cccc(c1O)C1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2,-0.583898,diverse set
IMG24976,CCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F,0.225774,diverse set
IMG25063,Brc1cccc(c1)NC(=O)CN(c1c(C)cccc1C)S(=O)(=O)C,-0.942022,diverse set
IMG24975,Fc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,1.437451,diverse set
IMG25062,O=C(Nc1ccccc1)/C(=C/c1ccccc1Cl)\NC(=O)c1ccccc1,-0.101917,diverse set
IMG24974,O=C1NC(=C(C(=O)OCC(F)(F)F)C(N1)c1ccc(cc1)N(C)C)C,0.912297,diverse set
IMG25061,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1OCC,1.841579,diverse set
IMG25021,Brc1cc(Br)c2oc(=N)c(cc2c1)C(=O)N,2.921614,diverse set
IMG25134,Cl.Clc1ccc2Sc3ccccc3N(C(=O)CN3CCOCC3)c2c1,-1.231494,diverse set
IMG25222,CCc1ccc(cc1)c1nc2ccccn2c1,1.186906,diverse set
IMG25135,O=c1cnnc(N/N=C/c2ccc(cc2)C(C)C)[nH]1,-0.221527,diverse set
IMG25223,c1ccc(cc1)/N=C\c1ccc(cc1)OC1CSC1,-0.187555,diverse set
IMG25136,Clc1ccc(cc1)C(=O)CSc1ccccc1C(=O)O,1.436035,diverse set
IMG25224,Fc1ccc(cc1)N1CC(CC1=O)C(=O)Nc1cccc(Cl)c1C,-0.899557,diverse set
IMG25137,COc1ccccc1NC(=S)NC(=O)C(C)C,-0.890356,diverse set
IMG25225,O=C(NNC(=O)c1ccccc1)COc1cc(C)ccc1C(C)C,-1.154349,diverse set
IMG25138,c1ccc(nc1)/C=N\Nc1nc2ccccc2s1,-1.588911,diverse set
IMG25022,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,-1.383662,diverse set
IMG25109,O=C(NCCNc1ccc(cc1)[N+](=O)[O-])c1ccccc1Cl,-0.411206,diverse set
IMG25257,OC(=O)COc1ccccc1/C=N\Nc1ccccn1,-0.677322,diverse set
IMG25170,S=C(Nc1c(C)n(C)n(c2ccccc2)c1=O)N1CCOCC1,-0.124565,diverse set
IMG25256,FC(F)(F)c1ccc(/C=N\Nc2nc3ccccc3s2)cc1,3.296016,diverse set
IMG25169,OC(=O)c1ccc(/C=N\Nc2ccccn2)cc1,-1.05951,diverse set
IMG25255,Cc1ccn2cc(nc2c1)c1cccc(Cl)c1,-2.395752,diverse set
IMG25168,c1ccc2[nH]cc(/C=N\Nc3nc4ccccc4s3)c2c1,0.544264,diverse set
IMG25167,Clc1ccc(c(Cl)c1)c1csc(N)n1,3.882745,diverse set
IMG25258,C/C(=C/C(=O)C(F)(F)C(F)F)/Nc1ccccc1,0.87974,diverse set
IMG25105,O=C1CC(c2cccc(Br)c2)c2ccc3ccccc3c2N1,-0.011324,diverse set
IMG24962,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc2ccccc12,0.138012,diverse set
IMG25049,Fc1ccc(/C=N\NC(=O)c2cc(nn2c2ccccc2)C(C)(C)C)cc1,2.384427,diverse set
IMG24960,CC(C)Oc1ccccc1C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,0.082807,diverse set
IMG25047,COc1ccccc1NCN1C(=O)S/C(=C/c2ccccc2Cl)/C1=O,0.27107,diverse set
IMG24961,Clc1ccc(cc1)N1C(=O)C2C3C=CC(O3)(C(OC(=O)C)OC(=O)C)C2C1=O,-0.06936,diverse set
IMG25048,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1F,-0.803302,diverse set
IMG24958,Clc1ccccc1/C=N\c1n[nH]c(N)n1,-0.410498,diverse set
IMG24959,O=C1Nc2c3ccccc3ccc2C(C1)c1ccccc1C(F)(F)F,-0.487643,diverse set
IMG25046,Cc1cccc(n1)N1C(=O)CCC1=O,-2.159361,diverse set
IMG25230,O=C(N/N=C(\C)/c1cccnc1)Cc1ccccc1,0.329106,diverse set
IMG25143,C#CCOc1c(I)cc(\C=N\NC(=S)N)cc1OC,-0.280979,diverse set
IMG25227,c1csc(/C=N\Nc2nc3ccccc3s2)c1,4.039867,diverse set
IMG25140,OC(=O)COc1ccc(/C=N\Nc2cccc3cccnc23)cc1,0.868416,diverse set
IMG25226,CCCCNC(=O)C(=O)Nc1c(C)cccc1C,-1.082866,diverse set
IMG25139,COc1ccc(OC)c(c1)N(CC(=O)O)S(=O)(=O)c1ccccc1,0.343261,diverse set
IMG25229,COc1ccc(/C=C\C(=O)NCc2cccnc2)cc1,-0.247007,diverse set
IMG25142,CSc1ccc(/C=N\NC(=O)Cc2ccc(Cl)cc2)cc1,-0.686523,diverse set
IMG25228,O=C(NN=C1CCCC1)CSc1nc(C)cc(C)n1,0.119611,diverse set
IMG25141,Cc1ccc(cc1)S(=O)(=O)NNC(=O)Nc1cccc2ccccc12,-0.162076,diverse set
IMG25271,O=C(Nc1ccc(F)c(Cl)c1)CN1C(=S)S/C(=C/c2ccccc2)/C1=O,-0.924328,diverse set
IMG25184,Sc1nnc(c2ccccc2)n1\N=C\c1ccc(o1)c1cccc(c1)[N+](=O)[O-],-0.472073,diverse set
IMG25270,O=C(NNC(=O)C12CC3CC(CC(C3)C2)C1)c1cccnc1,-0.792686,diverse set
IMG25183,O=C(NNS(=O)(=O)c1ccc(C)cc1)Nc1ccc(Cl)cc1,-1.359598,diverse set
IMG25273,COC(=O)c1ccc(\C=N\Nc2c(F)c(F)c(c(F)c2F)C(F)(F)F)cc1,-0.319198,diverse set
IMG25186,O=C(N\C(=C(\[n+]1ccccc1)/C(=O)c1ccccc1)\[SH-])c1ccccc1,3.589735,diverse set
IMG25272,CCSC(=S)NNC(=O)c1ccncc1,1.134532,diverse set
IMG25185,Clc1ccc(cc1)N1N=C(C)/C(=C\Nc2ccc(cc2)S(=O)(=O)N(C)C)\C1=O,2.664699,diverse set
IMG25274,COc1cc(C)cc2cc(C)c(C(=O)C)c(OC)c12,-1.373753,diverse set
IMG25199,O=C(N/N=C/c1ccc2OCOc2c1)/C(=C\c1ccccc1)\NC(=O)c1ccccc1,-0.813211,diverse set
IMG25286,CCNC(=O)c1c(O)c2ccccc2n(CC)c1=O,0.641226,diverse set
IMG25287,O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1,-1.034738,diverse set
IMG25155,O=C(NNC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1C,-0.557003,diverse set
IMG25243,Clc1ccc(cc1)CSc1nnc(c2ccco2)n1c1ccccc1,0.489767,diverse set
IMG24992,Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)c(=O)n1,-0.452256,diverse set
IMG25079,O=C(N/N=C/c1ccccn1)COc1ccc(Cl)cc1Cl,-0.674491,diverse set
IMG24991,O=C(N/N=C/c1ccc(O)cc1)CSc1ncccn1,-1.281037,diverse set
IMG24994,Brc1ccc(F)c(SCCc2ccccn2)c1.OC(=O)C(=O)O,-0.396343,diverse set
IMG25081,CCOCCOC(=O)C1=C(C)NC(=O)NC1c1cccc(O)c1,3.399348,diverse set
IMG24993,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(CC1)c1ccccn1,-1.874844,diverse set
IMG25080,COc1ccc(CCNC2CC(=O)N(c3ccccc3)C2=O)cc1,1.755941,diverse set
IMG24995,Clc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,-0.732527,diverse set
IMG25082,Cc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCC1CCCO1)C,-1.566262,diverse set
IMG25007,CN1CCC(=NNC(=O)C(=O)NCc2ccc(Cl)cc2)CC1,-0.593807,diverse set
IMG25094,COc1cc(cc(OC)c1OC)C1CC(=O)Nc2c1ccc1ccccc21,-0.20808,diverse set
IMG25008,O=C1CC(c2cccc(c2)[N+](=O)[O-])C2=C(CC(C)(C)CC2=O)N1C,-0.431023,diverse set
IMG25095,O=C1CC(c2ccc3ccccc3c2N1)c1cc2OCOc2cc1[N+](=O)[O-],2.196872,diverse set
IMG25009,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(OCC)c1,-0.012032,diverse set
IMG25096,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,-1.179828,diverse set
IMG25010,Cc1cc(C)n(n1)C(=O)C(C)N1C(=O)c2ccccc2C1=O,0.913004,diverse set
IMG25097,O=C1CC(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1C,0.446594,diverse set
IMG25011,CC(CNc1ccc(cc1)[N+](=O)[O-])NC(=O)c1ccccc1Br,0.050251,diverse set
IMG25098,CC(C)COC(=O)C1=C(C)NC(=O)NC1c1ccccc1F,-0.064406,diverse set
IMG24967,CC\C(=N\NC(=O)C(C)Sc1ccccc1)\C,-0.72828,diverse set
IMG25054,CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1,-0.842937,diverse set
IMG24963,O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(CC1)C1c2ccccc2c2ccccc12,-0.285225,diverse set
IMG25050,CC(=NNC(=O)C(=O)NCc1ccccc1)C,0.462872,diverse set
IMG24964,CN1CCC(=NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,2.051782,diverse set
IMG25051,C=CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1,-0.574697,diverse set
IMG24965,O=C1S/C(=C/c2ccccc2Cl)/C(=O)N1CNc1cccc(c1)[N+](=O)[O-],-0.247007,diverse set
IMG25052,COc1ccc(cc1OC)C(=O)\C=C/c1c(Cl)cccc1Cl,2.75246,diverse set
IMG24966,CC(C)OCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,-0.409083,diverse set
IMG25053,COc1ccc(cc1)C1CC(=O)Nc2c1ccc1ccccc21,-0.150752,diverse set
IMG24987,O=C1NC(=C(C(=O)OC2CCCC2)C(N1)c1ccccc1F)C,0.493305,diverse set
IMG25074,COC(=O)C1=C(C)NC(=O)NC1c1cccc(Cl)c1Cl,-1.218047,diverse set
IMG24988,Clc1ccc(cc1N1C(=O)C2C3CCC(C=C3)C2C1=O)C(F)(F)F,-0.031141,diverse set
IMG25075,Clc1ccc(cc1)Cn1cc(/C=N\N=C2/SCC(=O)N/2)c2ccccc12,1.857858,diverse set
IMG25089,CCOC(=O)c1ccc(cc1)NC(=O)C1CN(C(=O)C1)c1cc(C)ccc1C,-1.272544,diverse set
IMG25088,O=C1CC(c2ccccc2Cl)c2ccc3ccccc3c2N1,1.309347,diverse set
IMG25001,CCC(=NNC(=O)C(=O)NC1CCCCC1)CC,-0.688646,diverse set
IMG25072,CN1CCC(=NNC(=O)C(=O)Nc2ccc(Br)cc2)CC1,1.384369,diverse set
IMG25214,COc1cc(OC)c(Cl)cc1NC(=O)C(C)Oc1ccccc1,-0.888233,diverse set
IMG25127,Cc1cc([O-])c2n(nc[n+]2n1)Cc1ccccc1Cl,-0.960424,diverse set
IMG25213,Fc1ccc(cc1)NC1CC(=O)N(c2cccc(Cl)c2)C1=O,-1.358182,diverse set
IMG25126,O=C(N/N=C/c1ccc2OCOc2c1)CSc1ncccn1,0.281687,diverse set
IMG25212,O=C(NN=C1CCC(CC1)c1ccccc1)c1ccncc1,0.078561,diverse set
IMG25125,CCOc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O,0.615039,diverse set
IMG25211,c1ccc2cc(ccc2c1)c1nc2ccccn2c1,3.08369,diverse set
IMG25124,O=C(N/N=C(\C)/c1ccco1)Cc1ccccc1,-1.404894,diverse set
IMG25123,Cl.NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,-0.965378,diverse set
IMG25232,C=CCn1c(S)nnc1c1ccccc1Br,0.407667,diverse set
IMG25144,COc1cc(OC)ccc1/C=N\Nc1ccccn1,1.353936,diverse set
IMG25231,O=C(Nc1cc(F)c(F)cc1Cl)N1CCN(CC1)Cc1ccccc1,0.452963,diverse set
IMG25276,Brc1ccc2nc(S)n(c3ccccc3)c(=O)c2c1,0.697847,diverse set
IMG25188,CC1=NN(c2ccccc2)C(=O)\C/1=C\Nn1c(C)nc2ccccc2c1=O,-0.348923,diverse set
IMG25275,COc1ccc(OC(=O)C)c(c1)C1N(CCc2cc(OC)c(OC)cc12)C(=O)C,-0.70634,diverse set
IMG25045,c1ccc(cc1)c1cnc(o1)c1cccc2ccccc12,1.367383,diverse set
IMG25044,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)C(=O)OC,-0.217989,diverse set
IMG24957,CCC(=NNC(=O)C(=O)Nc1ccc(Cl)cc1)CC,-0.947684,diverse set
IMG25247,COc1c(OC)cccc1c1cc(C)c2c(ccc3ccccc23)n1,3.911763,diverse set
IMG25160,COC(=O)c1ccc(/C=N\c2ccc(cc2)Cc2ccncc2)cc1,-1.777173,diverse set
IMG25245,Cc1cccc(n1)N1C(=O)C2C3C=CC(C3)C2C1=O,0.711294,diverse set
IMG25158,[O-][N+](=O)C1=C(ONC1(C)C)c1ccccc1,1.428958,diverse set
IMG25246,CCOc1ccc2oc(c3ccccc3)c(C(=O)OCC)c2c1,0.724034,diverse set
IMG25159,O=C(N/N=C/c1cccnc1)CSc1nc(C)cc(C)n1,0.370864,diverse set
IMG25156,COc1ccc(cc1)OCC(=O)Nc1cc(OC)c(Cl)cc1OC,-2.144498,diverse set
IMG25244,Fc1ccc(cc1)c1cn2ccc(C)cc2n1,-1.175581,diverse set
IMG25157,S=C(NC(=O)C(C)C)Nc1ccccc1Cl,-1.678088,diverse set
IMG25263,O/C=C1/C(=NN(c2ccc(C)c(C)c2)C\1=O)C,0.007785,diverse set
IMG25176,Cc1cc(C)nc(SCC(=O)c2ccc(cc2)[N+](=O)[O-])n1,-0.058744,diverse set
IMG25261,O=C(N/N=C/c1cccs1)CSc1ncccn1,-0.020525,diverse set
IMG25174,[O-][N+](=O)c1cc(ccc1OCCC#Cc1ccccc1)[N+](=O)[O-],-0.664582,diverse set
IMG25262,CC(=O)Nc1ccc(/C=N\Nc2c(F)c(F)c(c(F)c2F)C(F)(F)F)cc1,-0.024771,diverse set
IMG25175,OC(=O)c1ccc(C)c(N/C=C2/C(=NN(c3ccccc3)C\2=O)C)c1,-2.276141,diverse set
IMG25259,O=C(N/N=C/c1cccs1)/C(=C\c1ccccc1)\NC(=O)c1ccccc1,0.226482,diverse set
IMG25172,Oc1cc(O)c2c(c1)oc(=O)c1CCCc21,-0.159245,diverse set
IMG25260,COC(=O)c1ccc(/C=N\NC(=O)C(C)Sc2nc(C)cc(C)n2)cc1,-0.086346,diverse set
IMG25173,Oc1ccc(cc1)CC1NC(=S)N(Cc2ccccc2)C1=O,1.815392,diverse set
IMG25237,Clc1ccc(\C=C2\SC(=S)N(NC(=O)c3ccccc3)C/2=O)c(Cl)c1,-1.363137,diverse set
IMG25277,Cc1ccn2cc(nc2c1)c1ccccc1Cl,3.005837,diverse set
IMG25190,O=C(Nc1ccc(cc1)OC(F)(F)F)Nc1cccc(Cl)c1,1.053848,diverse set
IMG25189,Nc1scc(n1)c1ccc(Cl)c(Cl)c1,-0.31849,diverse set
IMG25279,Cc1ccc2[nH]c3nc(N/N=C/c4cc(Cl)ccc4O)nnc3c2c1,-1.436035,diverse set
IMG25192,NC(=O)CCSC(=S)Nc1c(C)n(C)n(c2ccccc2)c1=O,-1.789205,diverse set
IMG25278,COc1ccc(cc1)\C=C1\SC(=S)N(c2ccc(C)c(C)c2)C/1=O,-2.173516,diverse set
IMG25191,Oc1ccc(cc1)C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2,-2.72415,diverse set
IMG25099,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(I)c1,-0.302919,diverse set
IMG25280,c1ccc(cn1)\C=N/c1nc2ccccc2s1,0.302211,diverse set
IMG25193,O=C(NNC(=O)c1ccc(Cl)cc1)COc1cc(C)ccc1C(C)C,0.048835,diverse set
IMG25012,Fc1ccc(cc1)C(=O)NCCNc1ccc(cc1Cl)[N+](=O)[O-],-0.85143,diverse set
IMG25100,CCOC(=O)COc1cc2oc(=O)cc(c3ccccc3)c2cc1Cl,0.557711,diverse set
IMG25153,COC(=O)c1cc2ccccc2c(C=O)c1O,-1.51035,diverse set
IMG24997,O=C1NC(=C(C(=O)OCC(F)(F)F)C(N1)c1ccccc1Cl)C,-1.174166,diverse set
IMG25084,CCOc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCc1ccco1)C,0.728988,diverse set
IMG24996,COc1cc(ccc1OC)S(=O)(=O)Nc1cccc(Br)c1,1.380831,diverse set
IMG25083,CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,2.491299,diverse set
IMG24999,CC1=C(C(NC(=O)N1)c1cc2OCOc2cc1Br)C(=O)OCCC,0.894603,diverse set
IMG25086,o1nc2CCc3nc4ccccc4nc3c2n1,0.065821,diverse set
IMG25216,COc1cc(ccc1OC(=O)c1ccc(cc1)c1ccccc1)C(=O)C,0.863461,diverse set
IMG25085,COc1cc(ccc1OC)c1cc2cc(Br)ccc2oc1=O,-0.111118,diverse set
IMG25077,Brc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OC1CCCC1,1.651901,diverse set
IMG24990,CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,1.10339,diverse set
IMG25000,COc1cc(ccc1OC)S(=O)(=O)Nc1cc(Cl)ccc1OC,3.474371,diverse set
IMG25219,O=C(Nc1ccc(cc1)OC(F)(F)F)Nc1ccccc1,2.044705,diverse set
IMG25132,NNC(=O)Cn1nnc(n1)c1ccccc1Cl,-0.739604,diverse set
IMG24951,Clc1cccc(c1)NC(=O)C(=O)NN=C(C)C,3.538069,diverse set
IMG25038,COC(=O)c1ccc(cc1)C1CC(=O)Nc2c1ccc1ccccc21,-1.46293,diverse set
IMG24948,Clc1ccc2n(CC(O)CN3C(=O)c4ccccc4S3(=O)=O)c3ccc(Cl)cc3c2c1,-0.711294,diverse set
IMG25035,c1ccc(/C=C\C=N/Nc2nc3ccccc3s2)cc1,-0.027602,diverse set
IMG24947,O=C(Oc1ccc(C)c(C)c1)CN1C(=O)c2ccccc2C1=O,0.996519,diverse set
IMG24950,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1cccc(OC)c1,0.06936,diverse set
IMG25037,CN1CCC(=NNC(=O)C(=O)NCCc2ccccc2)CC1,0.603715,diverse set
IMG25036,COc1ccccc1NC(=O)C(=O)NN=C1CCN(C)CC1,-0.133766,diverse set
IMG25033,CC(=NNC(=O)C(=O)NC1CCCCC1)C,-0.309997,diverse set
IMG24946,[O-][N+](=O)c1cccc(\C=N/N2C(=O)C3C(C2=O)C2C=CC3C32CC3)c1,-0.314951,diverse set
IMG25034,Fc1ccc(cc1)\C=N/N1C(=O)C2C(C1=O)C1C=CC2C21CC2,1.637746,diverse set
IMG24956,CSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)N(C)C,-1.495487,diverse set
IMG25043,Cn1c(/C=N\n2cnnc2)nc2ccccc12,0.926452,diverse set
IMG24953,CCOc1ccc(cc1)NC(=O)C(=O)NN=C1CCN(C)CC1,-1.252019,diverse set
IMG24952,CN1CCC(=NNC(=O)C(=O)Nc2cccc(c2)C(F)(F)F)CC1,0.03468,diverse set
IMG25039,COc1ccc2CC/C(=C\c3ccc(Br)cc3)/C(=O)c2c1,-0.48552,diverse set
IMG24955,COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)c1ccccc1,-0.089177,diverse set
IMG24954,CN1CCC(=NNC(=O)C(=O)NC(C)c2ccccc2)CC1,2.609494,diverse set
IMG25041,O=c1n(c2ccccc2)c(SCc2ccccc2)nc2sc3CCCc3c12,-0.732527,diverse set
IMG24984,COCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OC(C)C,0.515954,diverse set
IMG25071,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(Cl)cc1,-1.58608,diverse set
IMG24980,COc1ccc(cc1)NC(=O)NNS(=O)(=O)c1ccc(C)cc1,1.054555,diverse set
IMG24981,Cc1ccc(o1)C(=O)N/N=C\c1ccccc1,-0.109702,diverse set
IMG25068,O=C(Nc1ccc(C)c(c1)NC(=O)c1cccs1)c1cccs1,-2.143791,diverse set
IMG24982,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1,-0.082807,diverse set
IMG25069,Brc1cccc(c1)N1C(=O)C2C3C=CC(O3)(C(OC(=O)C)OC(=O)C)C2C1=O,-1.344027,diverse set
IMG24983,CCOc1ccc(cc1)NC(=O)C(=O)NN=C(C)C,2.30162,diverse set
IMG25070,CC(=O)c1ccc(cc1)N1Cc2ccccc2C1,6.459682,diverse set
IMG25217,Clc1ccccc1/C=N\Nc1nc2ccccc2s1,3.103507,diverse set
IMG25130,O=C(COc1cc(C)cc(C)c1)NNC(=O)c1ccccc1Cl,-0.439516,diverse set
IMG25218,O=C(COc1cc(C)c(Cl)c(C)c1)NNC(=O)c1cccs1,0.200295,diverse set
IMG25131,O=C1C2CCN(CC2)\C\1=C\c1cccc(c1)[N+](=O)[O-],-0.058036,diverse set
IMG25017,CN1CCC(=NNC(=O)C(=O)NCc2ccccc2)CC1,1.113299,diverse set
IMG25104,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1OCc1ccccc1,-0.263993,diverse set
IMG25016,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OC,-0.724741,diverse set
IMG25103,CC(C)NC(=O)C(=O)NN=C1CCCCC1,1.259097,diverse set
IMG25015,CCc1nc2c(CCc3[n+]([O-])onc23)n1O,0.876909,diverse set
IMG25102,O=C1CC(C2=C(CC(C)(C)CC2=O)N1C)c1ccccc1[N+](=O)[O-],0.883986,diverse set
IMG25014,CN(C)c1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCc1ccccc1,1.574755,diverse set
IMG25101,COc1ccc(/N=C\c2ccc(cc2)OC2CSC2)c(OC)c1,-1.002889,diverse set
IMG25013,Clc1ccc(/C=N\Nc2nc3ccccc3s2)cc1,14.51606,diverse set
IMG25128,CCOC(=O)c1c(NC(=O)C)sc(/C(=N\O)\C)c1c1ccccc1,-0.477735,diverse set
IMG24998,O=C1CC(c2cccc(Cl)c2Cl)c2ccc3ccccc3c2N1,-0.93636,diverse set
IMG25129,Oc1cccc(\C=N/n2c(S)nnc2c2ccccc2)c1,-0.858507,diverse set
IMG25078,O=C1CC(Sc2ccccc2C(=O)O)C(=O)N1c1ccccc1,-0.748805,diverse set
IMG25087,Clc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OCC1CCCO1)C,1.366675,diverse set
IMG25201,O=C(NC1CCCCC1)c1ccccc1CCc1ccccc1,-0.459333,diverse set
IMG25114,COc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1,-0.10404,diverse set
IMG25202,O=C(NNC(=O)Nc1ccccc1)COc1ccccc1C,-0.446594,diverse set
IMG25115,Cc1c(C)cccc1NC(=O)C1C(C)(C)C1(C)C,0.468534,diverse set
IMG25112,CN1CCC(=NNC(=O)Cc2cccc3ccccc23)CC1,-1.140901,diverse set
IMG25200,Brc1cccc(c1)c1cn2cc(C)sc2n1,-0.171985,diverse set
IMG25113,COc1cc(ccc1OC)NC(=O)C1CC1,0.774992,diverse set
IMG25203,O=C(N/N=C/c1ccc(C)cc1)CSc1nc(C)cc(C)n1,-0.882571,diverse set
IMG25116,FC(F)(F)c1cccc(/N=C\c2ccc(cc2)OC2CSC2)c1,-0.048835,diverse set
IMG25236,COc1cc(ccc1OC)CC(=O)N/N=C(\C)/c1cccs1,-2.159361,diverse set
IMG25149,O=C(N/N=C/c1ccc(N(C)C)c(Br)c1)CSc1ncccn1,1.210969,diverse set
IMG25233,Brc1cccc(c1)c1nc2ccccn2c1,0.544264,diverse set
IMG25146,O=C(N/N=C/c1ccccn1)c1nccnc1,0.947684,diverse set
IMG25145,Clc1ccc(cc1)CNC(=O)c1c(C)onc1c1ccccc1,0.300088,diverse set
IMG25235,CC1=NN(c2ccccc2)C(=O)/C\1=C\Nc1ccc(Cl)c(c1)C(=O)O,-0.455087,diverse set
IMG25148,O=C(Oc1ccc(C)c(C)c1)c1ccccc1Cl,0.278856,diverse set
IMG25234,O=C1c2ccccc2C(=O)N1c1ccc(Cl)c(c1)C(=O)O,-1.192568,diverse set
IMG25147,CCOc1cc(ccc1O)/C=C1\SC(=S)N(C/1=O)c1ccccc1OC,-0.656089,diverse set
IMG25207,CC(=O)Nc1c(C)cc(cc1C)C(O)(C(F)(F)F)C(F)(F)F,0.024771,diverse set
IMG25120,Clc1ccc(CO/N=C(/Nc2cc(C)ccc2C)\c2nonc2N)cc1,-0.414745,diverse set
IMG25206,O=C(CN1C(=O)c2ccccc2C1=O)N1c2ccccc2CCc2ccccc12,0.029018,diverse set
IMG25119,COc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1,0.109702,diverse set
IMG25205,O=Cc1cn(nc1c1ccc(F)cc1)c1ccccc1,0.325567,diverse set
IMG25118,O=C(NC(C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21)OC(C)(C)C,-0.128104,diverse set
IMG25204,OC(=O)COc1ccc(Br)cc1/C=N\Nc1ccccn1,-0.086346,diverse set
IMG25117,Clc1ccc(cc1)Nc1cc(=O)[nH]c(=O)[nH]1,0.252669,diverse set
IMG25208,O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1cc(Cl)ccc1O,0.057328,diverse set
IMG25121,CCOc1cc(/C=N\NC(=S)N)cc(I)c1O,-0.009201,diverse set
IMG25177,C/C(=N/Nc1nnc2c(n1)[nH]c1c(C)cccc21)/c1ccccn1,6.830546,diverse set
IMG25264,CC(=C)C1Cc2cc3ccc(=O)oc3cc2O1,2.487052,diverse set
IMG25265,O=C(N1CCCCCC1)c1nn2c(nc(cc2C(F)(F)F)c2ccccc2)c1Br,-1.906693,diverse set
IMG25252,CCn1c2ccccc2c2nnc(SCCN3CCCCC3)nc12,-0.765083,diverse set
IMG25165,S=C(NC(=O)c1cccs1)Nc1cccc2cccnc12,0.61787,diverse set
IMG25251,Fc1c(N/N=C\c2cccs2)c(F)c(F)c(c1F)C(F)(F)F,-0.072899,diverse set
IMG25164,OC1CS(=O)(=O)CC1Nc1ccccc1,0.031141,diverse set
IMG25250,CCOC(=O)N1CCN(CC1)C(=O)Nc1ccccc1,-0.431023,diverse set
IMG25163,O=C(COc1cc(C)cc(C)c1)NNC(=O)c1ccccc1,0.012032,diverse set
IMG25249,Ic1cc(/C=N\NC(=O)c2ccoc2C)c(O)c(I)c1,-0.315659,diverse set
IMG25162,OC(=O)c1ccc(/C=N\Nc2cccc3cccnc23)cc1,5.390972,diverse set
IMG25248,O=c1oc2cc(O)c(Cl)cc2c(c1)c1ccccc1,-0.727572,diverse set
IMG25161,Clc1ccc(cc1)N1N=C(C)/C(=C\Nc2ccccc2)\C1=O,-1.294484,diverse set
IMG24989,COc1ccc(CCN2C(=O)C=CC2=O)cc1OC,-1.256266,diverse set
IMG25076,CCSCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1,0.259746,diverse set
IMG25133,CC(O)CNC(=O)C(=O)Nc1ccccc1F,0.170569,diverse set
IMG25220,CCCCOc1ccc(cc1)CSc1nnc(CC)n1N,-0.005662,diverse set
IMG25221,Oc1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCOCC1,-0.594514,diverse set
IMG24985,CCC(=NNC(=O)C(=O)Nc1cccc(Cl)c1)CC,-0.269655,diverse set
IMG24986,COc1ccc2c(CCC3=C2NC(=S)NC3c2ccccc2F)c1,-2.462281,diverse set
IMG25073,COc1ccc(OC)cc1C1CC(=O)Nc2c1ccc1ccccc21,-0.015571,diverse set
IMG25269,CN(C)c1ccc(cc1)C1C2=C(Nc3ccccc3N1C(=O)C)CC(C)(C)CC2=O,1.49124,diverse set
IMG25182,O=C(c1ccc(Cl)c(C)c1)c1ccccc1C(=O)O,-0.211619,diverse set
IMG25178,COC(=O)CCCCCN1CC1C(=O)N,-1.303685,diverse set
IMG25266,Cc1ccn2cc(nc2c1)c1cccc(Br)c1,0.027602,diverse set
IMG25267,Cc1ccc(/C=N\NC(=O)c2cnccn2)o1,-0.078561,diverse set
IMG25180,CCOc1ccc2c(c1)oc(=O)cc2c1ccccc1,2.269771,diverse set
IMG25268,Cl.Cl.COc1ccccc1N1CCN(CC1)CC(O)COCc1ccccc1,0.296549,diverse set
IMG25181,Oc1ccccc1\C=N/n1c(C)nc2ccccc2c1=O,4.110643,diverse set
IMG24943,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(I)c1,-0.743851,diverse set
IMG25030,Fc1ccc(cc1)C1NC(=O)NC(=C1C(=O)OC1CCCC1)C,0.081392,diverse set
IMG24944,Oc1cccc(c1)C1NC(=O)NC(=C1C(=O)OCC(F)(F)F)C,1.087112,diverse set
IMG25031,Cc1ccc(o1)C(=O)N/N=C\c1c[nH]c2ccccc12,-0.10404,diverse set
IMG24941,CN1CCC(=NNC(=O)CN(c2ccc(cc2)Oc2ccccc2)S(=O)(=O)C)CC1,-0.057328,diverse set
IMG25028,CC(C)Oc1ccccc1C1NC(=O)NC(=C1C(=O)OCC1CCCO1)C,-0.215158,diverse set
IMG24942,COc1ccc(cc1)C1C/C(=N\O)/C(C)C(N1)c1ccc(OC)cc1,-0.619286,diverse set
IMG25029,O=C(N/N=C/c1ccc(O)cc1)CSc1nc2ccccc2c(=O)n1CC(=C)C,0.015571,diverse set
IMG24945,Cc1cc(C)cc(c1)NC(=O)C(C)N1C(=O)c2ccccc2C1=O,0.586729,diverse set
IMG25032,CCOc1ccc(cc1)C1NC(=O)N(C)C(=C1C(=O)OC)C,-0.796225,diverse set
IMG24936,Oc1cccc(c1)c1cc(C)c2c(ccc3ccccc23)n1,1.629253,diverse set
IMG24937,C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC,-0.984488,diverse set
IMG25024,Cc1ccc(cc1)NC(=S)NC(=O)C(C)C,4.047652,diverse set
IMG24938,NC(=O)N/N=C1/CCCC\C\1=C\c1ccco1,-0.232851,diverse set
IMG25025,COC(=O)c1c(NC(=O)c2ccccc2F)sc2CCCCc12,3.941489,diverse set
IMG24939,O=C1CC(N2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])C(=O)N1c1ccc(Cl)c(Cl)c1,-0.566204,diverse set
IMG25026,CCC(=NNC(=O)C(=O)NCc1ccccc1)CC,0.149336,diverse set
IMG24940,O=C1N(C)c2ccccc2/C\1=N\NC(=O)C(O)(c1ccccc1)c1ccccc1,-0.540017,diverse set
IMG25027,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(I)c1,8.953812,diverse set
IMG25419,Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cc(ccc1Cl)[N+](=O)[O-],-0.626483,diverse set
IMG25418,O=C1C2C3CCC(C=C3)C2C(=O)N1/N=C/c1ccccc1O,1.324869,diverse set
IMG25331,Cl.OC(COc1ccccc1)Cn1c2ccccc2n(Cc2ccccc2)c1=N,-0.690156,diverse set
IMG25324,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1sc(C)c(Br)c1,-0.380308,diverse set
IMG25411,Brc1cccc(c1)N1C(=O)CC(N2CCN(CC2)C(=O)c2ccccc2)C1=O,-0.133989,diverse set
IMG25323,Brc1ccc2NC(=O)CN(C(=O)c3ccccc3)C(c3ccccc3)c2c1,0.097892,diverse set
IMG25410,COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=O)c(OC)c1,-0.048802,diverse set
IMG25322,COc1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc(Br)c1O,1.063967,diverse set
IMG25409,O=C(OCC1CCCO1)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccncc1,0.998417,diverse set
IMG25321,C/C(=C1\C(=O)N(N=C/1C(F)(F)F)c1nc2ccccc2s1)/NCCCN1CCOCC1,-1.329634,diverse set
IMG25463,COc1cccc(\C=C2\SC(=N)NC/2=O)c1OCc1ccc(Cl)cc1Cl,-0.023535,diverse set
IMG25325,Cl.C=CCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc12,0.653483,diverse set
IMG25412,Clc1ccc(cc1)N1C(=O)CC(SC(=N)N/N=C(\C)/c2cccs2)C1=O,-0.733039,diverse set
IMG25460,Brc1ccc(cc1)Cn1c(=O)n(C)c2ccccc12,-0.722643,diverse set
IMG25372,Cl.CCn1c2ccccc2n(CC(O)COc2ccccc2)c1=N,0.234336,diverse set
IMG25459,CCOc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(C)(C)C,-1.810867,diverse set
IMG25371,Fc1ccccc1Nc1scc(n1)c1ccccc1,1.040721,diverse set
IMG25458,Clc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)\C,-0.620419,diverse set
IMG25370,COc1ccccc1N1C(=O)CC(Nc2ccc(F)cc2)C1=O,-1.725535,diverse set
IMG25562,O=C1Nc2ccccc2/C\1=C\NCc1ccco1,-0.623595,diverse set
IMG25474,COc1cccc(c1)N(C1CC(C)N(C(=O)C)c2ccccc12)C(=O)c1ccccc1,1.086924,diverse set
IMG25561,S=C(Nc1ccccc1)c1cnn(c2ccccc2)c1C,0.58851,diverse set
IMG25606,CCN1C(=S)S/C(=C/c2cc(OC)c(O)c(OC)c2)/C1=O,-0.023535,diverse set
IMG25518,CCOc1ccc(cc1)N1C(=O)C2C3c4ccccc4C(CO)(C2C1=O)c1ccccc31,4.052576,diverse set
IMG25605,OCCn1c2ccccc2nc1C(F)(F)F,0.597173,diverse set
IMG25356,Sc1nnc2nc3[nH]c4ccccc4c3nn12,-0.216576,diverse set
IMG25443,Cc1ccc(cc1)C(=O)OC1CSC1,0.523826,diverse set
IMG25357,COc1cc(\C=C/C(=O)c2ccc(cc2)NC(=O)c2ccco2)ccc1OC,-1.138325,diverse set
IMG25444,O/N=C/c1cn(nc1c1ccc(CC)cc1)c1ccccc1,1.769284,diverse set
IMG25354,CN1CCN(CC1)NC(=C1C(=O)c2ccccc2C1=O)C,1.165036,diverse set
IMG25355,O=C(CSc1nnc(c2cccc(F)c2)n1c1ccccc1)NC(C)c1ccccc1,1.340896,diverse set
IMG25442,CCC(C)NC(=O)c1ccc(cc1)CN1CCOCC1,-0.646697,diverse set
IMG25358,O=C1C2C3CCC(C=C3)C2C(=O)N1\N=C\c1ccco1,-0.400233,diverse set
IMG25445,c1csc(c1)/C=N\Nc1nc2ccccc2[nH]1,4.71862,diverse set
IMG25633,CCn1c(nc2ccccc12)C(O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C,-0.923048,diverse set
IMG25546,Cn1c(Cc2ccccc2)nc2ccccc12,-0.900235,diverse set
IMG25634,COc1ccc(CCN/C=C2\C(=O)Nc3ccccc/23)cc1,0.352731,diverse set
IMG25547,Br.Cc1cc(ccc1C)c1csc(Nc2cccc(c2)C(F)(F)F)n1,-1.238816,diverse set
IMG25635,O=C1Nc2ccccc2/C\1=C\NN1CCOCC1,1.527874,diverse set
IMG25548,C=CCNC(=O)c1c(=O)[nH]c2ccccc2c1O,0.911786,diverse set
IMG25636,O=C1Nc2ccccc2/C\1=C\Nc1ccc(F)c(Cl)c1,2.320398,diverse set
IMG25549,O=C(NCc1ccccc1)CC1Nc2cc(C)c(C)cc2NC1=O,0.356773,diverse set
IMG25637,OC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-],-2.218752,diverse set
IMG25550,O=C(Nc1cccc(c1)C(F)(F)F)CC1Nc2ccccc2NC1=O,-0.7713,diverse set
IMG25593,Clc1ccc(CCN/C=C2\C(=O)Nc3ccccc/23)c(Cl)c1,3.735363,diverse set
IMG25506,O=C(NNC(=O)c1cccs1)c1cnccn1,0.008086,diverse set
IMG25502,CC(=NNC(=O)C(=O)NC(C)(C)C)C,1.801193,diverse set
IMG25590,COCC(C)N/C=C1\C(=O)Nc2ccccc/12,1.723514,diverse set
IMG25503,Cc1cc2c(cc1C)n1c(C(=O)C)c(nc1n2C)c1ccccc1,-1.050828,diverse set
IMG25591,CSc1ccccc1N/C=C1\C(=O)Nc2ccccc/12,-0.35403,diverse set
IMG25504,CC(=O)Nc1ccc2c(c1)nc(C)n2C,-0.674419,diverse set
IMG25592,O=C1Nc2ccccc2/C\1=C\NCCN1CCOCC1,-0.005053,diverse set
IMG25462,CC(O)c1nc2cc(ccc2n1C)[N+](=O)[O-],-0.289923,diverse set
IMG25375,COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2Br)c(OC)c1,-0.678606,diverse set
IMG25407,Clc1ccc(cc1)N1C(=O)CC(Nc2ccc(I)cc2)C1=O,-0.053711,diverse set
IMG25320,CCOC(=O)c1cccc(c1)N1C(=O)c2ccccc2C1=O,0.001155,diverse set
IMG25408,COc1ccccc1n1c2ccc(O)cc2c(C(=O)C)c1C,0.212678,diverse set
IMG25330,Clc1ccc(/C=N\c2cccc(c2)c2c[nH]cn2)c(Cl)c1,-0.721055,diverse set
IMG25417,Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1,-1.13356,diverse set
IMG25329,COc1ccc(cc1)C(O)c1nccn1C,-0.184379,diverse set
IMG25416,Clc1ccc(cc1)C1(O)CC(=NN1C(=O)COc1ccccc1)C,0.005053,diverse set
IMG25328,CCOc1ccc(cc1)Nc1scc(n1)c1ccncc1,0.962032,diverse set
IMG25415,COc1ccccc1\C=C/C(=O)\C=C/c1ccccc1OC,1.578119,diverse set
IMG25327,COc1cc(OC)cc(c1)C(=O)N1CCCCCC1,-0.153625,diverse set
IMG25414,c1ccc(cc1)c1noc(n1)c1cccs1,0.550826,diverse set
IMG25326,Fc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)\C,0.332806,diverse set
IMG25413,Oc1ccc2c(c1)c(C(=O)C)c(C)n2c1ccccc1C,-0.429254,diverse set
IMG25373,CCCS(=O)(=O)c1c(C(=O)c2ccc(F)cc2)n2cc(C)cc(C)c2c1S(=O)(=O)CCC,-0.320677,diverse set
IMG25486,Cc1ccc2nc(cn2c1)c1cccc(Br)c1,1.242426,diverse set
IMG25574,C#CCSc1nc2ccccc2c(=O)n1CC,2.091983,diverse set
IMG25487,COc1cccc2cc(C(=O)O)c(=O)oc12,-0.355907,diverse set
IMG25575,Cc1nccn1Cc1cccc2ccccc12,-0.877278,diverse set
IMG25488,Clc1cccc(/C=N\NC(=O)C(=O)N2CCCCC2)c1,-1.174132,diverse set
IMG25576,O=C1Nc2ccccc2/C\1=C\NCc1ccccc1,0.072481,diverse set
IMG25489,OC(=O)c1ccc(N/N=C/c2nc3ccccc3n2C)cc1,-0.173839,diverse set
IMG25577,O=C1CC(CC(=O)C1=CNCc1ccccc1Cl)c1ccccc1,1.099774,diverse set
IMG25490,Brc1ccc2cc(c(=O)oc2c1)C(=O)N1CCSC1c1cccc(c1)[N+](=O)[O-],-1.505638,diverse set
IMG25374,N/C(=N\c1ccccc1)/SC1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0.177593,diverse set
IMG25461,Ic1ccc2NC(=O)\C(=N\NC(=O)c3ccccc3)/c2c1,1.53928,diverse set
IMG25609,Clc1ccc(CN/C=C2\C(=O)Nc3ccccc/23)cc1,0.629515,diverse set
IMG25522,Ic1ccc(cc1)NC1CC(=O)N(c2ccccc2)C1=O,0.531045,diverse set
IMG25608,Clc1cccc(/C=N\NC(=O)C(=O)NCC2CCCO2)c1,-0.320244,diverse set
IMG25521,Oc1ccc(cc1)Nc1scc(n1)c1ccc(Cl)cc1,2.783438,diverse set
IMG25607,CCOC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,-0.899369,diverse set
IMG25520,O=C1CCC(=O)N1CC(=O)N1c2ccccc2Sc2ccc(cc12)C(F)(F)F,-0.242421,diverse set
IMG25519,CCOC(=O)c1c(NC(=O)CCC(=O)O)sc2CCCCCCc12,0.025267,diverse set
IMG25610,CN1CCN(CC1)NC=C1C(=O)CC(CC1=O)c1ccccc1,-0.413083,diverse set
IMG25457,Brc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c1ccccc1,0.765092,diverse set
IMG25314,OCCN1CCN(CC1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,1.196945,diverse set
IMG25401,Br.Cc1ccc(cc1)Cn1c2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=N,1.732466,diverse set
IMG25312,O=C(CSc1nc2sc3CCCCc3c2c(=O)n1c1ccccc1)Nc1ccccc1,-0.097892,diverse set
IMG25399,Clc1ccc(cc1)c1nnc(o1)C1CCC(CC1)c1ccccc1,0.938208,diverse set
IMG25313,COc1ccc(/C=N\NC(=O)C(=O)NC(C)(C)C)c(OC)c1,-0.576093,diverse set
IMG25400,Oc1ccc(cc1)Nc1scc(n1)c1ccncc1,-0.773322,diverse set
IMG25310,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1,-0.490473,diverse set
IMG25311,O=c1cccc2C3CN(Cc4ccc(cc4)[N+](=O)[O-])CC(C3)Cn12,0.128935,diverse set
IMG25398,CCOc1cc(ccc1O)C1C(=C(C)NC2=C1C(=O)CC(C2)c1ccccc1)C(=O)OC1CCCC1,-0.232314,diverse set
IMG25582,[O-][N+](=O)c1ccc(nc1)N1CCN(CC1)Cc1ccc2OCOc2c1,0.403554,diverse set
IMG25495,CN(C)c1ccc(cc1)C(O)c1nccn1C,0.224662,diverse set
IMG25579,O=C1Nc2ccccc2/C\1=C\NCCc1ccccn1,0.313747,diverse set
IMG25492,Clc1ccc(cc1)c1ccc(\C=N\NC(=O)c2ccccc2N)o1,-1.721348,diverse set
IMG25578,Fc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(c2ccccc2)C1=O)\C,-1.109881,diverse set
IMG25491,CCc1cc(C(=O)O)c(s1)NC(=O)c1ccccc1,-0.79137,diverse set
IMG25581,NC(=O)CN/C=C1\C(=O)Nc2ccccc/12,2.577113,diverse set
IMG25494,Brc1cccc(c1)N1C(=O)CC(N2CCOCC2)C1=O,-0.421457,diverse set
IMG25580,COc1cc(CN/C=C2\C(=O)Nc3ccccc/23)cc(OC)c1OC,0.158245,diverse set
IMG25493,O=C(c1ccccc1)N1N=C(CC1(O)C(F)(F)F)c1ccccc1,-1.788487,diverse set
IMG25623,O=C1NCCCCC1N/C=C1\C(=O)Nc2ccccc/12,-1.457558,diverse set
IMG25536,S=C(NCCCN1CCOCC1)Nc1ccccc1,0.942829,diverse set
IMG25622,c1ccc(cc1)c1cnnc(N/N=C/c2ccco2)n1,-0.219897,diverse set
IMG25535,Ic1ccc(cc1)c1cc2cc(Cl)ccc2oc1=O,-0.492783,diverse set
IMG25625,Fc1cccc(CN/C=C2\C(=O)Nc3ccccc/23)c1,-0.524837,diverse set
IMG25538,CC\C(=N/NC(=O)c1ccccc1\N=C(\C)/CC)\C,0.024978,diverse set
IMG25624,O=C1Nc2ccccc2/C\1=C\NC1CCCC1,-1.169512,diverse set
IMG25537,COc1ccc(cc1)/C=C1\SC(=O)N(CNc2ccccc2)C/1=O,3.093431,diverse set
IMG25626,[O-][N+](=O)c1ccc(nc1)N1CCN(CC1)C(=O)c1ccco1,-0.776354,diverse set
IMG25551,NC(=O)CNC=C1C(=O)CC(C)(C)CC1=O,-0.001155,diverse set
IMG25638,O=C(N1CCCCCC1)c1cc2nc(cc(n2n1)C(F)(F)F)c1cccs1,-0.20387,diverse set
IMG25639,COc1ccc(\C=C2\SC(=S)N(c3cccc(F)c3)C/2=O)cc1O,-0.824578,diverse set
IMG25507,NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2OCCOc2c1,1.961026,diverse set
IMG25595,Cc1onc(c1C(=O)Nc1c(=O)n(c2ccccc2)n(C)c1C)c1c(F)cccc1Cl,-0.045192,diverse set
IMG25344,CCOc1ccc(cc1)CC1S/C(=N/c2ccc(Cl)cc2)/NC1=O,1.877139,diverse set
IMG25431,CC1=C(C(NC(=O)N1C)c1cc(OC)ccc1OC)C(=O)OCC=C,-1.588948,diverse set
IMG25343,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(OC)cc2)C1c1cccc(Cl)c1,-0.516462,diverse set
IMG25346,NC(=S)N/N=C/c1c[nH]nc1c1ccccc1,1.615659,diverse set
IMG25433,Clc1ccc(cc1Cl)Cn1c(C)nc2ccccc12,-0.503612,diverse set
IMG25345,Brc1ccc2N(C)C(=O)CN=C(c3ccccc3)c2c1,-0.271731,diverse set
IMG25432,O=C1N(c2ccccc2)C(=O)C2C1ON(c1ccccc1)C2c1cccc(c1)[N+](=O)[O-],-0.270576,diverse set
IMG25347,O=C1OC(=N\C/1=C\Nc1ccccc1I)c1ccccc1,-0.01184,diverse set
IMG25434,S=C1NC(=O)/C(=C\c2cccc(Br)c2)\N1,-0.954813,diverse set
IMG25359,COc1cccc(OCC(=O)NNC(=O)c2cccs2)c1,0.314036,diverse set
IMG25446,CCCCOc1ccc(cc1)c1nnc(o1)c1ccc(Br)cc1,-0.152325,diverse set
IMG25360,Cl.CCOc1ccc(cc1)Nc1nc(C)c(s1)C(=O)C,3.523841,diverse set
IMG25447,O=C1NC(=O)CN(C1)S(=O)(=O)c1ccc2c(Cc3ccccc23)c1,0.088508,diverse set
IMG25361,C=CCNC(=O)c1c(O)c2ccccc2n(C)c1=O,-1.718028,diverse set
IMG25448,O=C(NNC1=C(CCC1)C(=O)C(F)(F)F)Cc1ccccc1,-0.214844,diverse set
IMG25362,CC1=CC(C)C2C(C1)C(=O)N(Cc1ccco1)C2=O,-0.203149,diverse set
IMG25449,NNC(=O)\C(=C\C=C/c1ccccc1)/NC(=O)c1ccccc1,-0.605114,diverse set
IMG25363,[O-][N+](=O)c1cccc(c1)C1SCCN1S(=O)(=O)c1ccccc1,-0.444126,diverse set
IMG25450,Brc1cccc(c1)NC(=O)c1cccc(c1)N1C(=O)c2ccccc2C1=O,-1.15233,diverse set
IMG25319,Oc1ccc2c(c1)c(C(=O)C)c(C)n2Cc1ccccc1,-0.621141,diverse set
IMG25406,CCC(O)c1ccc(OC)c(OC)c1,1.036245,diverse set
IMG25315,O=C(N/N=C/c1ccc(o1)c1cccc(c1)C(=O)O)CCc1ccccc1,-0.158678,diverse set
IMG25402,Cc1ccc(cc1)NC(=O)C(=O)N/N=C/c1cccc(Cl)c1,1.001304,diverse set
IMG25316,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1sc(C)c(Br)c1,-0.940807,diverse set
IMG25403,Br.CC(C)Cc1ccc(cc1)c1csc(Nc2ccc(cc2)Oc2ccccc2)n1,-0.088508,diverse set
IMG25317,Clc1ccc(cc1)n1nnnc1c1ccccc1,-1.303645,diverse set
IMG25404,Clc1ccc(cc1)c1nnc(o1)c1ccccc1Br,3.895774,diverse set
IMG25318,Cc1ccc(cc1)C(=O)N1CC(=O)NC(=O)C1,0.654782,diverse set
IMG25405,COC(=O)c1c(C)nc2n(C)c3ccccc3n12,-0.63428,diverse set
IMG25339,OC(c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)c1nc2ccccc2n1C(C)C,-1.809278,diverse set
IMG25426,COc1ccc2oc(=O)c(cc2c1)c1cc(OC)c(OC)cc1Br,-0.158245,diverse set
IMG25340,O=C1NC(=O)CN(C1)S(=O)(=O)c1ccccc1,0.444848,diverse set
IMG25427,Cc1cccc(NCc2nc3ccccc3n2C)c1,1.373527,diverse set
IMG25441,Cl.CCCC1C(O)CC(NC1c1ccccc1)c1ccccc1,-0.256859,diverse set
IMG25440,[O-][N+](=O)c1ccc2c(ncn2c2ccccc2)c1,0.659547,diverse set
IMG25353,CCOC(=O)c1ccc(cc1)\N=C/c1nc2ccccc2n1C,-0.024834,diverse set
IMG25424,Fc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(C)C1=O)\C,0.495671,diverse set
IMG25566,O=C1CC(CC(=O)C1=CNCc1cccnc1)c1ccccc1,-0.625328,diverse set
IMG25479,Clc1ccc(cc1)NCc1nc2ccccc2n1C,0.909043,diverse set
IMG25565,O=C1Nc2ccccc2/C\1=C\NCCc1ccccc1,-1.061224,diverse set
IMG25478,COc1ccc(cc1)C(O)c1cnc(CC)n1C,-0.124748,diverse set
IMG25564,COc1cc2c(CC(=O)NC2c2ccc(Cl)cc2)cc1OC,-0.680338,diverse set
IMG25477,OCCNC(=O)c1c(O)c2ccccc2n(C)c1=O,1.979796,diverse set
IMG25563,CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O,1.253977,diverse set
IMG25476,Clc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(C)C1=O)\C,-0.454666,diverse set
IMG25475,CCc1ccc(cc1)c1cn2cc(C)ccc2n1,0.108721,diverse set
IMG25584,COc1ccc(cc1)c1c(Cc2ccccc2)nn2c(C)cc(C)nc12,0.023535,diverse set
IMG25496,NNC(=O)CSc1nc2ccccc2o1,0.403409,diverse set
IMG25583,Cc1cc(Nc2ccccc2)n(n1)c1ccccc1,-0.982101,diverse set
IMG25628,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccccc1O,0.61782,diverse set
IMG25540,O=C1CC(C)(C)CC(=O)C1=CNc1cccnc1,-0.924348,diverse set
IMG25627,COc1ccc(cc1)C(=C)c1ccc(OC)cc1,2.569172,diverse set
IMG25397,Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-],0.530034,diverse set
IMG25396,COc1ccc(Br)cc1C1SCCN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-],-0.032053,diverse set
IMG25309,CCNC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,-0.716434,diverse set
IMG25599,Clc1ccc(CNC=C2C(=O)CC(CC2=O)c2ccccc2)cc1,-0.573638,diverse set
IMG25512,COc1ccc(c(OC)c1)C(=O)N1CCN(CC1)c1ccc(F)cc1,-0.369912,diverse set
IMG25597,COc1ccc(cc1)C(CC(=O)c1ccccc1)C1CCCCC1=O,-1.811444,diverse set
IMG25510,Clc1ccc(CSc2n[nH]c(N)n2)c(Cl)c1,0.700841,diverse set
IMG25598,Brc1cccc(CN/C=C2\C(=O)Nc3ccccc/23)c1,-0.418137,diverse set
IMG25511,CSc1nc2cc(C)ccc2n1C,1.848984,diverse set
IMG25508,Cl.COC(=O)Nc1ccc2CCc3ccccc3N(C(=O)C(C)N3CCCCC3)c2c1,-1.761632,diverse set
IMG25596,Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,-0.468527,diverse set
IMG25509,Clc1ccccc1Cn1c(N)nc2ccccc12,-1.437922,diverse set
IMG25615,O=C1Nc2ccccc2/C\1=C\NCc1ccccn1,0.664889,diverse set
IMG25528,Br.COc1ccc(cc1)C(=O)Cn1c(=N)n(Cc2ccc(C)cc2)c2ccccc12,1.520943,diverse set
IMG25613,CC1CCC(CC1)N/C=C1\C(=O)Nc2ccccc/12,3.08087,diverse set
IMG25526,COc1cc(c(Br)cc1OC)c1cc2cc(ccc2oc1=O)[N+](=O)[O-],0.099192,diverse set
IMG25614,Clc1cccc(CCN/C=C2\C(=O)Nc3ccccc/23)c1,-0.414238,diverse set
IMG25527,CN1CCC(=NNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1,-0.160122,diverse set
IMG25611,Cc1ccc(cc1C)S(=O)(=O)N1CCN(CC1)Cc1ccccc1,-0.109299,diverse set
IMG25524,Clc1ccc(cc1)N1C(=O)CC(SC(=N)N/N=C(\C)/C=C\c2ccc(cc2)N(C)C)C1=O,0.504912,diverse set
IMG25612,O=C1Nc2ccccc2/C\1=C\NC(c1ccccc1)c1ccccc1,0.131534,diverse set
IMG25525,O=c1c2ccccc2nc2SCCCn12,-1.755712,diverse set
IMG25589,Ic1ccc(cc1)NC(=O)c1cccc(c1)N1C(=O)c2cccnc2C1=O,-0.73506,diverse set
IMG25629,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC,4.348708,diverse set
IMG25542,Clc1ccc(cc1)\C=C(\NC(=O)C)/C(=O)NC(C)(C)C,-0.760472,diverse set
IMG25541,O=C(NCCCN1CCOCC1)Nc1ccc(Cl)cc1,-1.084181,diverse set
IMG25631,CSc1ccc(cc1)N/C=C1\C(=O)Nc2ccccc/12,0.259314,diverse set
IMG25544,S=C1NC(=O)/C(=C/c2cccc(F)c2)\N1,-0.874102,diverse set
IMG25630,COc1cc(F)ccc1S(=O)(=O)N1CCOCC1,0.048802,diverse set
IMG25543,OCCNC(=O)c1c(O)c2ccccc2n(CC=C)c1=O,1.969689,diverse set
IMG25451,CC/C(=N\NC(=S)N)/c1ccc(O)c(OC)c1,-0.172395,diverse set
IMG25632,COc1c(OC)cc(CNC=C2C(=O)CC(CC2=O)c2ccccc2)cc1OC,-0.044037,diverse set
IMG25545,CCOC(=O)C1CCN(CC1)C1CC(=O)N(c2ccc(Br)cc2)C1=O,0.01184,diverse set
IMG25364,Cc1ccc(cc1)C(=O)N/C(=C/c1cccnc1)/C(=O)Nc1ccc(I)cc1,0.32602,diverse set
IMG25452,CCC(=O)c1c(nc2n1c1ccccc1n2C)c1ccccc1,2.755284,diverse set
IMG25505,Ic1ccc(cc1)c1cc2cc(Br)ccc2oc1=O,0.249063,diverse set
IMG25349,OC(=O)c1cc(ccc1Cl)c1ccc(\C=N/c2c(C)n(C)n(c3ccccc3)c2=O)o1,1.694493,diverse set
IMG25436,COc1ccc(cc1)C(=O)CSc1ccccn1,3.433889,diverse set
IMG25348,Br.COC(=O)Cn1c(=N)n(Cc2ccccc2)c2ccccc12,1.293827,diverse set
IMG25435,COc1cc(ccc1O)c1nc2ccccn2c1/N=C\c1c[nH]nc1c1ccccc1,-0.059631,diverse set
IMG25351,O=C1/C(=C\Nc2ccccc2)\Sc2ccccc12,-0.110454,diverse set
IMG25438,C=CCn1c(=O)c(C(=O)NC)c(O)c2ccccc12,-0.068871,diverse set
IMG25568,O=C1Nc2ccccc2/C\1=C\NCc1ccc2OCOc2c1,-1.559205,diverse set
IMG25437,Oc1ccccc1/C(=N\N1C(=O)c2ccccc2C1=O)\C,1.947743,diverse set
IMG25429,Brc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])C1=O,0.032053,diverse set
IMG25342,OC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1,-0.948027,diverse set
IMG25352,CCOc1ccc(cc1)C(=O)Cc1ccc(OC)c(OC)c1,2.162009,diverse set
IMG25571,Cc1ccccc1N/C=C1\C(=O)Nc2ccccc/12,3.113934,diverse set
IMG25484,Br.C=CCn1c(=N)n(CC(=O)c2cccs2)c2ccccc12,-1.352591,diverse set
IMG25303,COc1ccc(cc1)C(=O)N1N=C(CC1(O)C(F)(F)F)c1ccccc1,-0.259892,diverse set
IMG25390,COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(C1)C(C)(C)C,-1.055015,diverse set
IMG25300,O=c1cccc2C3CN(CC(C3)Cn12)Cc1ccc2ccc3cccc4ccc1c2c34,-1.032203,diverse set
IMG25387,Clc1ccc(C(=O)Nc2ccc(cc2)NC(=O)c2cc3ccccc3o2)c(Cl)c1,1.119988,diverse set
IMG25299,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1,-0.025267,diverse set
IMG25302,O=C(N/N=C/c1ccccc1O)CC1(C)OCCO1,1.959005,diverse set
IMG25389,COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,-0.751664,diverse set
IMG25388,O=C(N/N=C/c1c[nH]nc1c1ccccc1)c1cccnc1,-1.257875,diverse set
IMG25385,Ic1ccc(cc1)c1cc2cc(ccc2oc1=O)[N+](=O)[O-],-0.532489,diverse set
IMG25298,O=C1CCC(=O)N1c1ccc(cc1)S(=O)(=O)N1CCOCC1,-0.181924,diverse set
IMG25386,CCCCCCCn1c(CO)nc2ccccc12,-0.118251,diverse set
IMG25308,OCCCNc1nc2cc(OCC)ccc2[nH]1,-0.008086,diverse set
IMG25395,COc1ccc(OC)cc1NC(=O)c1ccco1,-0.420591,diverse set
IMG25305,COc1cc(cc(OC)c1OC)c1nnc(S)n1c1ccc(Br)cc1,1.150742,diverse set
IMG25304,CC1=NN(c2ccccc2)C(=O)\C/1=C(\O)/c1ccc(cc1)[N+](=O)[O-],0.158678,diverse set
IMG25391,CN(C)c1ccc(\C=N/c2ccc3c(ncn3c3ccccc3)c2)cc1,2.205757,diverse set
IMG25307,Clc1cccc(c1)c1ccc(\C=N/n2nnnc2N)o1,0.67644,diverse set
IMG25306,COc1ccc(cc1)\C=N/c1nc2ccccc2n1Cc1ccc(C)cc1,-0.099192,diverse set
IMG25393,Cl.CCn1c2ccccc2n(CCOc2ccccc2)c1=N,-2.144394,diverse set
IMG25336,COc1ccc(OC)c(/C=N\N2C(=O)C3C4CCC(C=C4)C3C2=O)c1,0.98701,diverse set
IMG25423,COc1ccccc1/C=C1\SC(=S)N(CNc2ccccc2Cl)C/1=O,0.044037,diverse set
IMG25332,CCc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CC(C2)c1ccccc1)C(=O)OC,-2.918149,diverse set
IMG25333,COc1cc(ccc1OC)Cc1nc2ccccc2[nH]1,-0.968096,diverse set
IMG25420,CCOc1ccc(cc1)N(CC(=O)O)S(=O)(=O)C,-0.590098,diverse set
IMG25334,COc1cc(ccc1OC)NC(=O)Nc1ccc(cc1)Cc1ccncc1,-2.08202,diverse set
IMG25421,[Br-].C=CC[n+]1c(C)n(N)c2ccccc12,-1.933016,diverse set
IMG25335,CCNC(=O)c1c(=O)[nH]c2ccccc2c1O,0.396768,diverse set
IMG25422,S=C1S/C(=C/c2cccnc2)/C(=O)N1Cc1ccccc1,1.382334,diverse set
IMG25569,Fc1ccc(cc1)N/C=C1\C(=O)Nc2ccccc/12,1.53798,diverse set
IMG25482,COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1,0.330495,diverse set
IMG25570,O=C1Nc2ccccc2/C\1=C\NCCC1=CCCCC1,2.034806,diverse set
IMG25483,CCC(=O)c1c(C)nc2n(C)c3ccccc3n12,-0.520216,diverse set
IMG25369,O=C(N/N=C\c1cc2OCOc2cc1Br)C1C2CCCCC12C,-0.96131,diverse set
IMG25456,COc1ccc(\C=N/N2C(=O)C3C4CCC(C=C4)C3C2=O)cc1OC,0.313458,diverse set
IMG25368,O=C(NC1CCCC1)C(=O)NCc1ccco1,-1.699402,diverse set
IMG25455,COc1cccc(/C=N\NC(=S)N)c1OCc1ccc(Cl)cc1Cl,-1.600932,diverse set
IMG25367,O=C(CSc1nnc(c2ccco2)n1c1ccccc1)Nc1ccc(F)cc1,0.109443,diverse set
IMG25454,Br.Clc1ccc(cc1)c1cn2nc(C)sc2n1,9.572961,diverse set
IMG25366,CCCCc1ccc(cc1)N1CC(CC1=O)C(=O)O,1.666916,diverse set
IMG25453,O=C1CC(C)(C)CC2=C1C(N(C(=O)Cc1ccccc1)c1ccccc1N2)c1cccn1C,-0.024978,diverse set
IMG25365,COc1ccc(cc1)COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(F)c1,-1.318083,diverse set
IMG25480,Brc1cccc(/C=N\NC(=O)CC2(C)OCCO2)c1,-1.037978,diverse set
IMG25350,Clc1ccc(C(=O)N2CCN(CC2)c2ccccc2)c(c1)[N+](=O)[O-],0.29671,diverse set
IMG25481,COc1c(OC)cc(\C=C/C(=O)c2ccc3OCCOc3c2)cc1OC,-0.933011,diverse set
IMG25430,O=C(N/N=C/c1ccc(cc1)N(C)C)CC1(C)OCCO1,1.333388,diverse set
IMG25439,COc1ccc2oc(=O)c(cc2c1)C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1,-1.798883,diverse set
IMG25553,Brc1ccc(cc1)c1nnc(o1)c1cccc(C)c1,2.319676,diverse set
IMG25466,COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccs1,-0.934166,diverse set
IMG25554,CC(=O)c1ccc(cc1)NC=C1C(=O)CC(C)(C)CC1=O,-0.722499,diverse set
IMG25467,Cn1c2ccccc2nc1S(=O)(=O)C,0.213977,diverse set
IMG25464,Fc1ccc(cc1)c1cn2cc(C)ccc2n1,2.369489,diverse set
IMG25552,CCCSc1nc2ccccc2c(=O)n1Cc1ccccc1,0.409907,diverse set
IMG25465,N/C(=N\c1ccccc1)/SC1CC(=O)N(c2cccc(Br)c2)C1=O,-0.26379,diverse set
IMG25555,Cc1ccc2[nH]c3C(CCCc3c2c1)NC=C1C(=O)CC(C)(C)CC1=O,-0.434452,diverse set
IMG25468,Fc1ccc(cc1)C(=O)CSc1cccc2cccnc12,3.021961,diverse set
IMG25588,CC1CCC(CC1)NC=C1C(=O)CC(CC1=O)c1ccccc1,-1.038844,diverse set
IMG25501,COc1cccc(c1)N1C(=O)CC(SC(=N)N/N=C(\C)/c2ccc(F)cc2)C1=O,-0.39157,diverse set
IMG25585,C=CCn1c(S)nc2ccccc2c1=O,-0.046636,diverse set
IMG25498,O=S(=O)(N1CCN(CC1)Cc1ccccc1)c1cccc2cccnc12,-0.128935,diverse set
IMG25497,Cc1ccc2nc(cn2c1)c1ccccc1Cl,3.39144,diverse set
IMG25587,COc1c(CN/C=C2\C(=O)Nc3ccccc/23)cccc1OC,0.89085,diverse set
IMG25500,CCCCCCCCSc1n[nH]c(N)n1,-0.833963,diverse set
IMG25586,Br.COC(=O)Cn1c(=N)n(Cc2ccc(Cl)cc2)c2ccccc12,4.376574,diverse set
IMG25499,COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc(I)cc/23)cc1,-1.242859,diverse set
IMG25559,O=C1Nc2ccccc2/C\1=C\NCc1ccccc1C(F)(F)F,-0.435607,diverse set
IMG25472,COc1cc(c(Br)cc1OC)c1cc2cc(Br)ccc2oc1=O,-0.32934,diverse set
IMG25558,O=C1Nc2ccccc2/C\1=C\NC1CCCCCC1,-0.488885,diverse set
IMG25471,COc1ccc2c(c1)c(C(=O)C)c(C)n2c1ccccc1C,-0.217876,diverse set
IMG25557,OCC(O)CN/C=C1\C(=O)Nc2ccccc/12,-1.22048,diverse set
IMG25470,C=CCc1ccc(OCC(O)CO)c(OC)c1,0.292811,diverse set
IMG25556,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1sc(C)c(Br)c1,0.165031,diverse set
IMG25469,CCOC(=O)c1c(scc1c1ccccc1)NC(=S)NC(=O)C,0.483543,diverse set
IMG25560,Fc1ccccc1CCN/C=C1\C(=O)Nc2ccccc/12,-0.687124,diverse set
IMG25473,Ic1ccc(cc1)c1cc2ccccc2oc1=O,1.351725,diverse set
IMG25529,O=C1CC(C)(C)CC(=O)C1=CNc1ccccn1,-0.074502,diverse set
IMG25616,COc1cc(/C=C2\C=C(OC/2=O)c2ccc(C)cc2)cc(OC)c1OC,-0.572916,diverse set
IMG25617,Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1,-0.897925,diverse set
IMG25604,OCC1CCCN(C1)c1ccc(cn1)[N+](=O)[O-],-0.382762,diverse set
IMG25517,Cc1cccc(c1)CC1S/C(=N/c2ccccn2)/NC1=O,0.76899,diverse set
IMG25603,COc1ccccc1CCN/C=C1\C(=O)Nc2ccccc/12,0.312303,diverse set
IMG25516,O=C1NC(=O)CN(C1)C(=O)CC1c2ccccc2c2ccccc12,-0.024978,diverse set
IMG25602,O=C1Nc2ccccc2/C\1=C\NC1CC1,-0.332372,diverse set
IMG25515,OC(=O)CNC(=O)/C(=C/c1ccccc1)\NC(=O)c1ccc(C)cc1,-0.209213,diverse set
IMG25601,O=C1Nc2ccccc2/C\1=C\NCC(c1ccccc1)c1ccccc1,-2.098913,diverse set
IMG25514,CCCCCCCC(=O)N1CC(=O)NC(=O)C1,0.153625,diverse set
IMG25600,O=C1c2ccccc2C(=O)N1c1ccc(c2ccccc12)S(=O)(=O)N1CCOCC1,0.025845,diverse set
IMG25513,Brc1ccc(cc1)N1C(=O)CC(Nc2ccc(I)cc2)C1=O,-0.69059,diverse set
IMG25341,Br.Clc1cc(cc(Cl)c1)Nc1scc(n1)c1ccc(C)c(C)c1,-0.091828,diverse set
IMG25428,NC(=S)N/N=C/c1ccc(cc1)OCC(=O)N1CCCCC1,0.382762,diverse set
IMG25485,CCN(c1ccccc1)c1nc2nonc2n2c(C)nnc12,1.191747,diverse set
IMG25572,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cl)c(c1)C(=O)O,-0.785161,diverse set
IMG25573,CCC(C)Sc1nc(=O)c2ccccc2[nH]1,0.664023,diverse set
IMG25337,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,-0.960011,diverse set
IMG25338,COc1cc(ccc1OC)\C=N/c1nc2ccccc2n1Cc1ccc(Cl)cc1,-0.707194,diverse set
IMG25425,O=C1c2ccccc2C2(NCCN12)c1ccccc1,-2.072635,diverse set
IMG25621,O=C1CC(CC(=O)C1=CNC1CCCCCC1)c1ccccc1,0.954813,diverse set
IMG25534,OC(=O)CNC(=O)/C(=C/c1ccc(Cl)cc1)\NC(=O)c1ccc(C)cc1,-1.059202,diverse set
IMG25530,CCOC(=O)c1c(sc2CCCc12)NC(=O)c1ccccc1F,-0.824578,diverse set
IMG25618,CSc1nc2ccccc2c(=O)n1C,0.024978,diverse set
IMG25531,Cc1ccccc1Cn1cnc2ccccc12,2.751818,diverse set
IMG25619,NC(=O)N/N=C1\C(=O)Nc2ccc(I)cc/12,-0.874391,diverse set
IMG25532,Clc1ccc(cc1)\C=C/c1nc2ccccc2n1C,0.1594,diverse set
IMG25620,CCOC(=O)CN/C=C1\C(=O)Nc2ccccc/12,-0.072481,diverse set
IMG25533,S=C1S/C(=C/c2ccccc2F)/C(=O)N1CNc1cccc(c1)[N+](=O)[O-],0.124748,diverse set
IMG25295,COc1ccc(cc1)\C=C/C(=O)c1ccc(cc1)NC(=O)c1ccco1,-0.451778,diverse set
IMG25382,Cl.CC(=O)c1sc(nc1C)Nc1cccc2ccccc12,-0.427088,diverse set
IMG25296,O=C(NNC1=C(CCC1)C(=O)C(F)(F)F)c1cccnc1,0.471703,diverse set
IMG25383,COc1ccc(cc1[N+](=O)[O-])C(=O)N1CCN(C)CC1,0.217587,diverse set
IMG25293,CCOc1ccc(cc1)C(O)c1nccn1C,-0.341757,diverse set
IMG25380,Br.Cc1ccc(Nc2scc(n2)c2ccc(C)c(C)c2)cc1C,0.374677,diverse set
IMG25294,Fc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)\C,-0.976037,diverse set
IMG25381,COc1cccc(c1)N1C(=O)C2C3c4ccccc4C(CO)(C2C1=O)c1ccccc31,-1.602231,diverse set
IMG25297,COc1cc2c(CC(=O)NC2c2ccc(cc2)[N+](=O)[O-])cc1OC,-0.656371,diverse set
IMG25384,Clc1ccc(cc1)Cc1nnc(N)s1,-0.477479,diverse set
IMG25288,O=C(OCC1CCCO1)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,0.065695,diverse set
IMG25289,O=C1C2CCCCC2C(=O)N1c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-],0.685103,diverse set
IMG25376,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccccc1F,-0.119694,diverse set
IMG25290,CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1,-0.872369,diverse set
IMG25377,Clc1ccc(cc1)/C(=N\NC(=N)SC1CC(=O)N(c2cccc(Cl)c2)C1=O)\C,0.459431,diverse set
IMG25291,O=C1CCC(=O)N1c1ccc(cc1)S(=O)(=O)NC(C)(C)C,-0.167774,diverse set
IMG25378,Clc1ccc2[nH]c(N/N=C/c3ccc4OCOc4c3)nc2c1,0.817792,diverse set
IMG25292,S=C1S/C(=C/c2ccncc2)/C(=O)N1c1cccc(c1)C(F)(F)F,0.570318,diverse set
IMG25379,COc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)c2cccnc2C1=O,3.619279,diverse set
IMG25771,Cl.[O-][N+](=O)c1cc(ccc1N1CCNCC1)C(F)(F)F,-0.588272,diverse set
IMG25770,CC(=O)N/C(=C/c1cccc(Br)c1)/C(=O)O,-0.657338,diverse set
IMG25683,CCOC(=O)c1nn2c(nc(cc2C(F)(F)F)c2cccs2)c1Br,-0.773947,diverse set
IMG25676,Fc1ccccc1OCCSc1nc2ccccc2[nH]1,-0.215555,diverse set
IMG25763,O=C(COc1cc(C)cc(C)c1)NNC(=O)c1cc2ccccc2oc1=O,-0.702036,diverse set
IMG25675,COc1ccc(cc1)N1C(=S)S/C(=C/c2ccncc2)/C1=O,1.630547,diverse set
IMG25762,O=C(NCCN1CCOCC1)Cn1nc(c(Br)c1C)C(F)(F)F,-0.373139,diverse set
IMG25674,O=C1Nc2ccccc2/C\1=C\Nc1ccc2OCOc2c1,1.157057,diverse set
IMG25761,CSc1nc2ccccc2c(=O)n1Cc1ccccc1,1.09993,diverse set
IMG25673,O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1,-1.474965,diverse set
IMG25815,O=C(NNC1CC(=O)N(c2ccccc2)C1=O)c1ccccc1,-1.198525,diverse set
IMG25677,S=C(Nc1ccccc1)c1cn[nH]c1C,0.020576,diverse set
IMG25764,COc1ccc(\C=N/N2C(=O)C3C4C=CC(C4)C3C2=O)cc1Br,2.010674,diverse set
IMG25812,CCOC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1Cc1ccccc1,-0.280548,diverse set
IMG25724,O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)C(F)(F)F)N(C(=O)C)c1ccccc1N2,-0.26085,diverse set
IMG25811,Cl.CC(O)CNCCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F,0.253687,diverse set
IMG25723,CCCN(C=O)\N=C\c1ccc(cc1)[N+](=O)[O-],5.786411,diverse set
IMG25810,CN1CCN(CC1)c1cc(ccc1Cl)[N+](=O)[O-],-0.852739,diverse set
IMG25722,N=C1S/C(=C/c2cccc(c2)[N+](=O)[O-])/C(=O)N1C,1.629459,diverse set
IMG25914,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc2OCOc2c1,0.007163,diverse set
IMG25826,O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(c1)C(F)(F)F,-0.322331,diverse set
IMG25913,Cc1ccc(cc1)c1nc2ccccc2c(C(=O)O)c1C,0.369558,diverse set
IMG25958,[O-][N+](=O)c1c(N2CCCCC2)c2ccccc2n(C)c1=O,0.32177,diverse set
IMG25870,Clc1ccc(N)c(c1)C(O)c1ccccc1,-0.870646,diverse set
IMG25957,OC(=O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,-0.466397,diverse set
IMG25708,COc1cc(ccc1OC)C1NC(=O)NC(=C1C(=O)Nc1ccc(Cl)cc1)C,-0.560604,diverse set
IMG25795,O=C(Cn1cnc(n1)[N+](=O)[O-])N1CCCCC1,0.455934,diverse set
IMG25709,COc1ccc(cc1)c1nc2c(Br)c(nn2c(c1)C(F)(F)F)C(=O)O,-1.399965,diverse set
IMG25796,Oc1ccc(cc1)\C=C1\SC(=S)N(c2ccc(cc2)[N+](=O)[O-])C/1=O,-0.592065,diverse set
IMG25706,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1sc(C)c(C)c1C(=O)N,-0.070611,diverse set
IMG25707,Ic1ccc(cc1)N/C=C1\C(=O)Nc2ccccc/12,4.287254,diverse set
IMG25794,CCOC(=O)CCn1cc(I)c(=O)[nH]c1=O,1.353722,diverse set
IMG25710,CCOC(=O)c1c(NC(=O)CNC(C)C)sc2CCCCCc12,-0.444733,diverse set
IMG25797,Cl.CN(C)CCCN1C(=O)CSC1c1ccc(cc1)[N+](=O)[O-],-0.036657,diverse set
IMG25985,COc1ccc(cc1)C1CC(=O)C2=C(C1)NC(=C(C(=O)OC)C2c1cccc(F)c1)C,-0.525562,diverse set
IMG25898,C=CCNC(=S)Nc1sc2COC(C)(C)Cc2c1C(=O)OCC,1.590484,diverse set
IMG25986,Cl.Brc1ccc(cc1)C(=O)NCCCN1CCCC1,-1.466994,diverse set
IMG25899,COc1cc(ccc1O)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCC1CCCO1,-1.299754,diverse set
IMG25987,CC(=O)CCc1c(C)nc2ccc(Br)cc2c1Cl,-1.654951,diverse set
IMG25900,CCOC(=O)CSc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1CC=C,-0.587465,diverse set
IMG25988,Clc1cccc(CCNC(=O)c2c(C)onc2c2ccccc2)c1,1.55014,diverse set
IMG25901,COc1ccc(cc1)\C=C/c1nc2ccccc2c(=O)[nH]1,1.58743,diverse set
IMG25989,Brc1cccc(c1)c1cn2ccsc2n1,0.940941,diverse set
IMG25902,CCCN1CCC(=NNC(=O)c2ccc(Cl)cc2Cl)CC1,-1.063588,diverse set
IMG25858,COc1ccc(cc1)NC(=O)C(CC=C(Cl)Cl)C(=O)C,-0.175878,diverse set
IMG25854,Cc1nc(N)nc(n1)n1nc(C)cc1C,-0.398209,diverse set
IMG25942,O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])c(C)c1,-0.004003,diverse set
IMG25855,COc1ccc(cc1)CSc1nncn1N,-0.987324,diverse set
IMG25943,COc1ccc(cc1)OCC(=O)N1CCN(CC1)c1ccccc1,0.095681,diverse set
IMG25856,O=C(NNC(=O)c1ccc2OCOc2c1)Nc1ccc(Cl)cc1,-0.418855,diverse set
IMG25944,COc1cc(\C=C2\N=C(C)OC/2=O)cc(OC)c1OC,0.280548,diverse set
IMG25814,COc1cc(N(C)C)c(cc1C(=O)N1CCN(CC1)Cc1ccccc1)[N+](=O)[O-],-0.979951,diverse set
IMG25727,Cc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccc(Cl)cc1,-1.240379,diverse set
IMG25759,Cl.COc1ccccc1C(=O)NCCN1CCN(CC1)c1ccccc1,0.169136,diverse set
IMG25672,[O-][N+](=O)c1cccc(c1)C1C2=C(Nc3ccccc3N1C(=O)C(F)(F)F)CC(C)(C)CC2=O,-0.091292,diverse set
IMG25760,COc1ccccc1/C=C\C(=O)c1ccc2OCCOc2c1,2.107865,diverse set
IMG25682,COc1cc(ccc1OC)c1nnc(S)n1c1ccc(C)cc1,-1.133462,diverse set
IMG25769,O=C(N/N=C/c1cccnc1)C(=O)N1CCCCCC1,-0.567135,diverse set
IMG25681,O=C(Cn1nc([N+](=O)[O-])c(Cl)c1C)N1CCCc2ccccc12,-1.071208,diverse set
IMG25768,Cc1ccc(o1)C(=O)Nc1cccc(c1)C(=O)O,1.624087,diverse set
IMG25680,CC(C)c1ccc(cc1)\C=N/n1nnnc1Nc1ccccc1,0.205583,diverse set
IMG25767,COc1ccc(OC)c(c1)/C=C1\C=C(OC/1=O)c1cc(OC)ccc1OC,1.00776,diverse set
IMG25679,COc1nc(NCCN2CCOCC2)nc(Nc2ccc(Cl)cc2)n1,0.643855,diverse set
IMG25766,OC(CN1CCCCC1)Cn1c2CCCCc2c2ccccc12,0.908076,diverse set
IMG25678,O=C(Nc1ccc2OCOc2c1)c1nn2c(nc(cc2C(F)(F)F)c2ccccc2)c1Cl,-0.061412,diverse set
IMG25765,Clc1ccc(cc1)C1NC(=O)NC(=C1C(=O)Nc1ccccc1C)C,2.424789,diverse set
IMG25725,Clc1ccc([N+](=O)[O-])c(c1)Sc1nncn1C,-0.818539,diverse set
IMG25838,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1OC,0.977001,diverse set
IMG25926,COc1ccc(cc1)n1c(SCc2ccccc2)nc2ccccc2c1=O,-0.762711,diverse set
IMG25839,O=c1oc(nc2c3ccccc3CC3(CCCC3)c12)c1ccccc1,-1.568504,diverse set
IMG25927,CCCN1CCC(=NNC(=O)c2ccccc2)CC1,0.065344,diverse set
IMG25840,OC(=O)c1ccc(CN2CCCCC2)o1,-1.095014,diverse set
IMG25928,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1cccc(O)c1,0.024087,diverse set
IMG25841,CCOC(=O)c1cccc(c1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O,-1.646734,diverse set
IMG25929,CCOc1ccccc1C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCC1CCCO1,-0.858708,diverse set
IMG25842,CC(C)N1CCC(=NNC(=O)c2cccs2)CC1,-1.410604,diverse set
IMG25726,Cc1nn(C(=O)Cc2cccc3ccccc23)c(C)c1,0.701229,diverse set
IMG25813,Brc1ccc(O)c(/C=N\N2C(=O)C3C4CCC(C=C4)C3C2=O)c1,-0.170646,diverse set
IMG25961,CCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,0.735814,diverse set
IMG25874,OCCNC(=O)/C(=C/c1ccc(Br)cc1)\NC(=O)c1ccc(Br)o1,0.215555,diverse set
IMG25960,O.Cl.COc1c(OC)cc(cc1OC)C(=O)N(CCc1ccccc1)C1=CC2CCC(C1)N2C,-0.37349,diverse set
IMG25873,CCC1(C)OCCC(C1)c1csc(C)n1,0.048174,diverse set
IMG25959,COc1ccc(cc1)n1c(SCCc2ccccc2)nc2ccccc2c1=O,-0.482444,diverse set
IMG25872,COC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1C1CCCCC1,-2.294979,diverse set
IMG25871,C=CCn1c(SC)nc2ccccc2c1=O,-1.475316,diverse set
IMG25962,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1,-0.578441,diverse set
IMG25809,CSCCC(NC1=NC(C)(C)Cc2ccccc12)C(=O)O,-0.342767,diverse set
IMG25666,OCCNC(=O)/C(=C\c1ccccc1F)\NC(=O)c1ccccc1,0.127949,diverse set
IMG25753,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccs1,2.837148,diverse set
IMG25664,Cc1ccc(C)cc1\C=C1\NC(=S)NC/1=O,-0.275562,diverse set
IMG25751,COc1ccc(cc1)/C=C1\C=C(OC/1=O)c1cc(OC)ccc1OC,0.309515,diverse set
IMG25665,O=C1CC(C)(C)CC2=C1C(c1ccc(cc1)[N+](=O)[O-])N(C(=O)Cc1ccccc1)c1ccccc1N2,-1.114923,diverse set
IMG25752,COc1cc(\C=C2\SC(=S)N(c3ccc(cc3)[N+](=O)[O-])C/2=O)cc(Br)c1O,-0.450843,diverse set
IMG25662,O=C(\C=C/c1c(Cl)cccc1Cl)N1CCN(CC1)Cc1ccccc1,0.070611,diverse set
IMG25663,O=C1Nc2ccccc2/C\1=C\Nc1cccc(Cl)c1C,0.976791,diverse set
IMG25750,CCCn1c(=O)n(Cc2ccc(OC)c(c2)[N+](=O)[O-])cc(F)c1=O,-0.80618,diverse set
IMG25934,Clc1ccc(N/C=C2\C(=O)Nc3ccccc/23)c(Cl)c1,3.898314,diverse set
IMG25847,Nc1cccc(c1)/C(=N\NC(=O)c1ccc(cc1)N(C)C)\C,2.181425,diverse set
IMG25931,Cc1ccc(s1)/C(=N\NC(=O)c1c[nH]c2ccccc12)\C,0.771278,diverse set
IMG25844,Cl.NCCCc1ccc(OC)c(OC)c1,-0.068223,diverse set
IMG25930,O=C(OC1CCCC1)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccncc1,0.130688,diverse set
IMG25843,Cc1ccc(cc1)S(=O)(=O)N(C)C(NC(=O)C)C(Cl)(Cl)Cl,-0.198209,diverse set
IMG25933,O=C(NCCC1=CCCCC1)c1ccc([N+](=O)[O-])c(C)c1,-0.813834,diverse set
IMG25846,CCN1C(c2ccccc2)C(C)C(=O)C(C)C1c1ccccc1,1.093118,diverse set
IMG25932,CC(C)CN1CC1C(=O)NCc1ccccc1,-0.42342,diverse set
IMG25845,COC(=O)c1c(sc(C)c1C)NC(=O)c1ccoc1C,2.226088,diverse set
IMG25975,COc1cccc(c1)C(=O)NNC(=O)C1CCCO1,0.004003,diverse set
IMG25888,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1F,0.602704,diverse set
IMG25974,COc1ccc(cc1)C1C2=C(Nc3ccc4ccccc4c13)CC(C)(C)CC2=O,-0.636587,diverse set
IMG25887,C=CCn1c(SCC(=O)N)nc2sc3COC(C)(C)Cc3c2c1=O,0.041257,diverse set
IMG25977,COc1cc(cc(OC)c1OC)C1=N\C(=C\c2ccccc2)/C(=O)O1,0.863834,diverse set
IMG25890,[O-][N+](=O)c1cccc(c1)C(O)C12CN3CN(CN(C3)C2)C1,-0.824719,diverse set
IMG25976,COc1ccc(cc1)OCc1onc(n1)c1ccc(C)cc1,-0.903055,diverse set
IMG25889,Clc1ccc(cc1)C(=O)CSc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCC1,0.308251,diverse set
IMG25978,Clc1cccc(c1)c1cn2ccsc2n1,1.692837,diverse set
IMG25903,CN(C)CCSc1[nH]c2cc(C)c(C)cc2n1,1.74087,diverse set
IMG25990,Cc1cc(OCc2onc(n2)c2ccncc2)cc(C)c1,0.419277,diverse set
IMG25991,O=C1CC(c2cccc(F)c2)c2ccc3ccccc3c2N1,-1.38132,diverse set
IMG25859,Cc1ccc(cc1)NC(=O)C(C(C)C)C(=O)C,1.334199,diverse set
IMG25947,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccc(Br)cc1,-1.356531,diverse set
IMG25696,COc1ccc(N/C=C2\C(=O)Nc3ccccc/23)cc1Br,0.178476,diverse set
IMG25783,CCCCSc1nc2ccccc2c(=O)n1c1ccc(C)cc1,-0.453933,diverse set
IMG25695,CCOc1ccccc1N1CCN(CC1)C(=O)C(CC)CC,0.854319,diverse set
IMG25698,Cc1[nH]nc(C)c1Sc1ccccc1[N+](=O)[O-],-0.618855,diverse set
IMG25785,Clc1ccc(cc1)NC(=O)C1=C(C)NC(=S)NC1c1cc(Br)ccc1O,-1.105337,diverse set
IMG25697,CCN1C(=O)/C(=C/c2cc(I)ccc2O)\SC1=S,-0.786236,diverse set
IMG25784,COc1ccc(cc1)/N=c1\ssc2c/1c1ccc(C)cc1NC2(C)C,-1.2079,diverse set
IMG25699,Sc1nnc(c2ccc(cc2)C(C)(C)C)n1N,1.918399,diverse set
IMG25786,NC(=O)CSc1nc(=O)c2ccccc2[nH]1,0.312992,diverse set
IMG25919,CCOCCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1I,4.457232,diverse set
IMG25711,CSc1ccc(cc1)/C=C1\SC(=O)N(CNc2ccccc2)C/1=O,1.774403,diverse set
IMG25798,S=C1S/C(=C\c2cccnc2)/C(=O)N1c1ccc(cc1)[N+](=O)[O-],1.528019,diverse set
IMG25712,O=C1NC(=O)N(C1)c1ccccc1C,-0.396734,diverse set
IMG25799,COc1ccc2c(c1)NC(C)(C)c1ss/c(=N/c3ccccc3C)/c21,-0.563975,diverse set
IMG25713,CCN(/N=C\c1ccccc1O)C(=S)NC,0.027914,diverse set
IMG25800,Clc1ccc([N+](=O)[O-])c(NCCOCC(F)(F)F)c1,-1.183392,diverse set
IMG25714,Clc1cc(F)c(F)cc1C(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-],-0.529775,diverse set
IMG25801,COc1ccc(cc1)Cc1n[nH]nn1,0.583497,diverse set
IMG25715,COc1ccc(cc1)c1cs/c(=C/C(=O)C)/n1c1ccccc1,-0.016749,diverse set
IMG25802,Oc1ccc(cc1)\C=C1\SC(=S)N(c2cccc(F)c2)C/1=O,-1.176264,diverse set
IMG25671,COCCCN1C(=O)\C(=C\c2cccc(c2)[N+](=O)[O-])/C(=C1C)C(=O)OC,-1.313729,diverse set
IMG25758,O=C(On1c(nc2ccccc2c1=O)c1ccccc1)c1ccco1,0.11552,diverse set
IMG25667,CCCc1cc2c(cc1O)oc(=O)c1CCCc21,0.045962,diverse set
IMG25754,COc1cccc(c1)/N=c1\ssc2c/1c1ccc(C)cc1NC2(C)C,-1.350983,diverse set
IMG25668,Cc1ccc(cc1)n1c(COc2ccccc2)nnc1S,-1.406074,diverse set
IMG25755,Brc1ccc(o1)C(=O)N/C(=C\c1ccc2OCOc2c1)/C(=O)Nc1ccccc1,-2.148595,diverse set
IMG25669,Cl.Cl.O=C(NNC1=NC(C)(C)Cc2ccccc12)c1ccncc1,-0.981425,diverse set
IMG25756,CCCCOc1ccc(c(O)c1)c1n[nH]c(C)c1Oc1ccccc1,2.265695,diverse set
IMG25670,O=c1cc(C)[nH]c(SCCOc2ccccc2F)n1,0.762008,diverse set
IMG25757,ON(\C=C1\C(=NN(c2ccccc2)C/1=O)C)c1ccccc1,-1.288764,diverse set
IMG25691,CCOc1ccc2c(c1)NC(C)(C)c1ss/c(=N/c3ccccc3)/c21,-0.493364,diverse set
IMG25778,COc1ccc(N\C(=C\C(=O)c2ccccc2)\C)c(OC)c1,3.185217,diverse set
IMG25692,Clc1ccc(cc1)CNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C,-0.763413,diverse set
IMG25779,O=c1n(c2ccccc2)c2nnnn2c2c3ccccc3CC3(CCCCC3)c12,-2.382724,diverse set
IMG25793,NNC(=O)/C(=C/c1ccc(Br)cc1)\NC(=O)c1ccc(Br)o1,0.015169,diverse set
IMG25792,COC(=O)CNC(c1ccccc1)c1cc(C)ccc1N,-1.060639,diverse set
IMG25705,COC(=O)c1nn2c(nc(cc2C(F)(F)F)c2cccs2)c1Cl,-0.889607,diverse set
IMG25776,OC(=O)CCCCCN1C(=S)S/C(=C\c2cccs2)/C1=O,0.0,diverse set
IMG25918,O=C1CC(c2ccccc2F)c2ccc3ccccc3c2N1,0.016152,diverse set
IMG25831,COc1ccc(cc1)C(=O)NNC(=O)Cc1cccs1,-0.104284,diverse set
IMG25917,COc1ccc(cc1)C1CC(=O)C2=C(C1)NC(=C(C(=O)OC)C2c1ccccc1Cl)C,-1.545997,diverse set
IMG25830,Cc1ccc(o1)C(=O)Nc1cccc(c1)C(=O)C,-2.497717,diverse set
IMG25916,Cl.Cc1cccc(c1)C(=O)NCCN1CCN(CC1)c1ccccc1,-0.210358,diverse set
IMG25829,NNc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCCC1,-0.939255,diverse set
IMG25915,CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1,2.557092,diverse set
IMG25828,CCOCc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCC1,-0.262184,diverse set
IMG25827,COc1c(OC)ccc2C(CC(=O)c3ccc(Br)cc3)OC(=O)c12,1.56422,diverse set
IMG25936,[O-][N+](=O)c1c(N2CCOCC2)c2ccccc2n(C)c1=O,-0.005969,diverse set
IMG25848,[Br-].COC(=O)C[N+]1=C(C)Nc2ccc(Br)cc2C1c1ccccc1,-0.047823,diverse set
IMG25935,O=C(NNC(=O)c1ccc(cc1)c1ccccc1)C1CCCO1,-0.218855,diverse set
IMG25980,COCCCNC(=O)c1ccc(cc1)CN1CCOCC1,-1.348525,diverse set
IMG25892,CCOc1ccccc1N1CCN(CC1)C(=O)c1cc(ccc1Cl)[N+](=O)[O-],0.047823,diverse set
IMG25979,COc1ccc(cc1)OCC(=O)Nc1cc(OC)ccc1OC,-1.273771,diverse set
IMG25749,Cc1ccc(cc1)n1c(S)nnc1c1ccc(Cl)cc1Cl,-0.96559,diverse set
IMG25748,Cl.Clc1cc(Cl)cc(c1)C(=O)OC1CC2CCC(C1)N2C,-0.027914,diverse set
IMG25661,CCOC(=O)c1c(NC(=O)CN2CCCCCC2)sc2CCCc12,-1.870365,diverse set
IMG25951,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(OC)cc2)C1c1ccccc1OC(C)C,0.044312,diverse set
IMG25864,O=C(N/N=C(\C)/c1ccc2OCOc2c1)c1cc2ccccc2cc1O,1.362078,diverse set
IMG25949,Cl.Clc1ccc2Sc3ccccc3N(C(=O)CN3CCCCC3)c2c1,-0.613659,diverse set
IMG25862,CCCCSc1nc2sc3CCCCc3c2c(=O)n1CC,-0.048174,diverse set
IMG25950,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccc2OCOc2c1,0.351826,diverse set
IMG25863,O=C(NCC1N(CCc2ccccc12)C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1,0.550667,diverse set
IMG25860,O=c1n(c2ccccc2)c(SCc2ccccc2)nc2ccccc12,-0.996383,diverse set
IMG25948,Cc1ccc(cc1)n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,-0.003511,diverse set
IMG25861,NNc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1Cc1ccccc1,-0.377844,diverse set
IMG25967,CCc1ccc(cc1)c1cn2ccsc2n1,6.048243,diverse set
IMG25880,O=C(\C=C/c1ccc(F)cc1)Nc1ccc(cc1)S(=O)(=O)N,0.016749,diverse set
IMG25965,Cc1c(C)cccc1N1CCN(CC1)C(=O)c1ccccc1[N+](=O)[O-],-0.862254,diverse set
IMG25878,COc1ccc(cc1)CCC(=O)Nc1sc2CCCCCCc2c1C(=O)N,-0.513869,diverse set
IMG25966,COC(=O)c1c(N)sc2CCCc12,-1.827949,diverse set
IMG25879,O=C1C2(C)CN3CC1(C)CN(C2)C3c1c[nH]c2ccccc12,-2.0783,diverse set
IMG25963,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1I,-1.027247,diverse set
IMG25876,CCOC(=O)c1cc2COC(C)(C)Cc2nc1N,-0.061763,diverse set
IMG25964,CCCCCc1ccc(nc1)c1ccc(OC)cc1,6.804353,diverse set
IMG25877,CCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(OC)ccc1OC,0.068223,diverse set
IMG25941,NNC(=O)COc1ccc(C)cc1OC,-0.644593,diverse set
IMG25981,Cc1ccc(cc1)n1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O,-0.124579,diverse set
IMG25894,CCCCCc1ccc(nc1)c1ccc(cc1)C(=O)O,-1.649473,diverse set
IMG25893,CCCCSc1nc(N)c2c(n1)sc1CCCCc21,-0.68599,diverse set
IMG25983,COc1ccc(cc1)C1CC(=O)C2=C(C1)NC(=C(C(=O)OC)C2c1cccc(O)c1)C,0.086938,diverse set
IMG25896,Brc1ccc(cc1)n1ncc(C(=S)Nc2ccccc2)c1C,1.723981,diverse set
IMG25982,CC(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,-0.878546,diverse set
IMG25895,CCn1c(SCC(=O)N)nc2sc3CCCCc3c2c1=O,0.549859,diverse set
IMG25803,Fc1ccc(cc1)CNC(=O)c1c(C)onc1c1ccccc1,0.027914,diverse set
IMG25984,COc1c(OC)ccc2COC(=O)c12,-1.083497,diverse set
IMG25897,CCC(C)(C)C1CCc2c(sc(N)c2C(=O)N)C1,-0.916292,diverse set
IMG25716,Fc1ccc(cc1)C(=O)Nc1nnc(s1)c1cccs1,2.50007,diverse set
IMG25804,COc1ccc(cc1)C(=O)/C=C\NN1C(=O)c2ccccc2C1=O,-0.19066,diverse set
IMG25857,[O-][N+](=O)c1ccccc1C1N2CC3(C)CN1CC(C)(C2)C3O,0.605477,diverse set
IMG25701,Cc1ccc(c(C)c1)N1C(=O)CC(NNC(=O)c2cccc(Br)c2)C1=O,-0.478546,diverse set
IMG25788,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,-0.070506,diverse set
IMG25700,CCCOc1ccc(cc1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O,2.843153,diverse set
IMG25787,CCOC(=O)c1c(NC(=O)CN2CCCCC2)sc2CCCCCc12,1.158567,diverse set
IMG25703,O=C1NC(=C(C(=O)Nc2ccccc2C)C(N1)c1cccc(Br)c1)C,-1.186868,diverse set
IMG25790,CCOC(=O)CSc1[nH]c(=O)c2c(n1)c1ccccc1CC12CCCC1,0.933146,diverse set
IMG25920,O=C(NN=C1CCN(CC1)Cc1ccccc1)c1ccco1,1.214677,diverse set
IMG25789,N=C1S/C(=C2\C(=O)Nc3ccccc/23)/C(=O)N1C,-1.552844,diverse set
IMG25781,CCCCCc1ccc(cc1)C1=NNC(=O)CC1,-1.212465,diverse set
IMG25694,CSc1ccc(cc1)/C=C1\SC(=O)N(CNc2ccccc2OC)C/1=O,0.82823,diverse set
IMG25704,CCOc1ccc(cc1)C(=O)\C=C/c1cccc(OC)c1OC,1.914922,diverse set
IMG25923,O=C1CC(C)(C)CC(=O)C1=CNC(C)C12CC3CC(CC(C3)C2)C1,0.458567,diverse set
IMG25836,Cc1ccc(N)c(c1)C(O)c1ccccc1,0.179881,diverse set
IMG25655,COc1cc(ccc1N1C(=O)C2C3C=CC(C)(O3)C2C1=O)[N+](=O)[O-],-0.069101,diverse set
IMG25742,CC(C)CSc1nc(=O)cc(C)[nH]1,0.914255,diverse set
IMG25652,Brc1ccc(cc1)N/C=C1\C(=O)Nc2ccccc/12,1.211201,diverse set
IMG25739,CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1,0.003511,diverse set
IMG25651,O=C(\C=C/c1ccc2OCOc2c1)NCc1cccnc1,-0.70172,diverse set
IMG25654,CCCOc1ccc2c(c1)oc(=O)c1CCCCc21,0.413869,diverse set
IMG25741,Brc1ccc(cc1)C(=O)CSc1ccccc1C(=O)O,1.221769,diverse set
IMG25740,CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2CCCCc12,-0.606636,diverse set
IMG25737,Cl.Clc1ccc(cc1)C(=O)OC1CC2CCC(C1)N2C,1.630442,diverse set
IMG25650,Clc1ccc(cc1)S(=O)(=O)N1CCN(CC1C)c1ccc(cc1)[N+](=O)[O-],0.219452,diverse set
IMG25738,Cc1ccc(cc1)n1c(S)nnc1c1ccncc1,-0.313975,diverse set
IMG25660,Cc1ccc(cc1)S(=O)(=O)N1CCN(CCn2c(=O)c3cccc4cccc(c2=O)c34)CC1,-0.216397,diverse set
IMG25747,O=C(N/N=C/c1ccccc1O)c1[nH]nc(c1)c1ccccc1,-0.369171,diverse set
IMG25657,CSc1nc2ccccc2n1CCOc1ccc(C)cc1,2.567661,diverse set
IMG25656,NC(=O)COc1ccc2ccc(=O)oc2c1,0.711833,diverse set
IMG25743,Oc1ccc(cc1)n1c(C)nc(=O)c(c2ccccc2)c1C,-0.397472,diverse set
IMG25659,Cc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1cccc(Br)c1,-0.585604,diverse set
IMG25658,O=C(Cn1nc(C)c([N+](=O)[O-])c1C)N1CCCc2ccccc12,-0.027914,diverse set
IMG25745,OC(=O)\C=C/c1cccc(c1)NC(=O)c1ccc(C)o1,-0.663939,diverse set
IMG25688,Brc1ccc(cc1)/C=C(\NC(=O)c1ccc(Br)o1)/C(=O)N,0.184551,diverse set
IMG25775,O=C1N(c2ccc(cc2)C(=O)O)C(=O)C2C3C=CC(C4CC34)C12,-0.414115,diverse set
IMG25684,CCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC1CC1,1.709234,diverse set
IMG25685,COc1cc(N/C=C2\C(=O)Nc3ccccc/23)cc(OC)c1OC,-2.418293,diverse set
IMG25772,C#CCSc1nc2ccccc2c(=O)n1c1ccc(OC)cc1,-0.605758,diverse set
IMG25686,COc1cc(ccc1OC)NC(=O)\C=C1\NC(C)(C)Cc2ccccc/12,0.643961,diverse set
IMG25773,O=C(Nc1cccc(c1)C(=O)C)c1oc(C)c(C)c1,3.530161,diverse set
IMG25687,CC(N)CNc1ccc(cc1Cl)[N+](=O)[O-],-0.33922,diverse set
IMG25774,Cc1ccc(c(C)c1)N1C(=O)CC(NNC(=O)c2ccccc2)C1=O,1.043961,diverse set
IMG25921,COC(=O)c1c(N)sc2CC(CCc12)C(C)(C)C,2.321102,diverse set
IMG25834,O=C(/C=C\c1ccc(Cl)c(Cl)c1)N1CCN(CC1)Cc1ccccc1,-0.063097,diverse set
IMG25922,Cl.Cc1cc(C)cc(c1)C(=O)N(CCc1ccccc1)C1=CC2CCC(C1)N2C,0.636306,diverse set
IMG25835,OC1C2(C)CN3CC1(C)CN(C2)C3(C)C,0.529775,diverse set
IMG25721,COc1ccc(cc1)C(=O)/C=C\NNC(=O)c1ccc(Cl)cc1,0.129424,diverse set
IMG25808,Cc1ccc(cc1)c1nnc(S)n1\N=C\c1ccc(O)cc1,1.688062,diverse set
IMG25720,NC(=O)/C(=C/c1ccccc1F)\NC(=O)c1ccccc1,0.468574,diverse set
IMG25807,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)cc2C(F)(F)F,-0.449368,diverse set
IMG25719,CCOc1cccc(/C=C2\SC(=S)N(c3ccccc3)C/2=O)c1O,-0.417907,diverse set
IMG25806,Cc1ccc(cc1)c1nnc(S)n1\N=C\c1ccc(cc1)C(=O)O,4.050315,diverse set
IMG25718,O=C1Nc2ccccc2/C\1=C\Nc1ccc2CCCc2c1,1.409726,diverse set
IMG25805,ON(c1ccccc1)C1CC(=O)N(C1=O)c1cccc(C)c1C,1.784059,diverse set
IMG25717,COc1ccc(cc1)CC(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,-0.503195,diverse set
IMG25832,OCCNc1nc2c3ccccc3CC3(CCCC3)c2c(=O)n1Cc1ccccc1,-0.186271,diverse set
IMG25702,OCCn1c(CCC)nc2ccccc12,1.096664,diverse set
IMG25833,COc1ccc(cc1)n1c(/C=C\c2ccc(cc2)N(C)C)nc2ccccc2c1=O,-1.350667,diverse set
IMG25782,Cc1cccc(c1)N1C(=O)S/C(=C/c2c[nH]c3ccccc23)/C1=O,4.321769,diverse set
IMG25791,Fc1cccc(c1)N1C(=S)S/C(=C\C=C/c2ccc(cc2)N(C)C)/C1=O,-1.258076,diverse set
IMG25905,COc1cccc2c(Cl)c(C\C=C(\C)/Cl)c(C)nc12,-0.065344,diverse set
IMG25818,COC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1CC,-0.362781,diverse set
IMG25906,Brc1ccc(O)c(c1)C(=S)N1CCOCC1,-0.394242,diverse set
IMG25819,CC(=O)/C(=C\Nc1ccccc1)\C(=S)Nc1ccccc1,4.119206,diverse set
IMG25816,CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccccc1OC,3.435077,diverse set
IMG25904,C=CCn1c(SCCC)nc2ccccc2c1=O,0.544803,diverse set
IMG25817,C#CCSc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1C,-0.26099,diverse set
IMG25907,Brc1ccc(s1)C1C2=C(Nc3ccccc3N1C(=O)C)CC(C)(C)CC2=O,-0.270295,diverse set
IMG25820,C=CCc1c(C)nc2ccc(cc2c1Cl)C(=O)OCC,-0.39073,diverse set
IMG25940,Clc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCc2ccccc2C1,-0.051966,diverse set
IMG25853,CCc1c(C)nc2ccc(OC)cc2c1Cl,-0.460042,diverse set
IMG25937,Sc1nc2ccccc2c(=O)n1CC1CCCC1,-1.250351,diverse set
IMG25850,O=c1n2CCSc2nc2c3ccccc3CC3(CCCC3)c12,-1.193223,diverse set
IMG25849,CCSc1nc2ccccc2c(=O)n1C,6.529809,diverse set
IMG25939,OC(=O)c1ccc(Cl)c(c1)N1C(=O)c2ccccc2C1=O,1.118469,diverse set
IMG25852,CCCCSc1nc(C)c(I)c(O)n1,-2.134375,diverse set
IMG25938,Brc1ccccc1NS(=O)(=O)c1cccc2cccnc12,2.022647,diverse set
IMG25851,NC(=O)CSc1nc2sc3CCCCc3c2c(=O)n1Cc1ccccc1,0.862289,diverse set
IMG25911,CSc1ccc(cc1)\C=C/C(=O)c1ccc(N)cc1,-0.800702,diverse set
IMG25824,OC1C2(C)CN3CC1(C)CN(C2)C13CCCCC1,-0.907233,diverse set
IMG25910,Cl.Cc1cc(C)cc(c1)C(=O)N(CCc1ccccc1)C1CC2CCC(C1)N2C,-0.410288,diverse set
IMG25823,Fc1ccc(cc1)N1CCN(CC1)C(=O)\C=C/c1ccc(Cl)cc1Cl,0.225737,diverse set
IMG25909,COc1ccc(OCC(=O)NCc2cccnc2)cc1,0.64059,diverse set
IMG25822,O=c1[nH]c(/C=C\c2ccccc2)nc2ccccc12,2.965133,diverse set
IMG25908,Clc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCC1CCCO1,0.0,diverse set
IMG25821,CCOC(=O)CSc1nc2c3ccccc3CC3(CCCC3)c2c(=O)n1C1CCOC(C)(C)C1,-0.041257,diverse set
IMG25912,O=C(N1CCN(CC1)c1cccc(C)c1C)c1ccc([N+](=O)[O-])c(C)c1,-0.11552,diverse set
IMG25825,OCC(C)(C)N1CC1C(=O)OCC(C)C,-0.394206,diverse set
IMG25881,CC(=O)Oc1c(C)cc(C)c2ccc(C)nc12,1.095365,diverse set
IMG25968,C/C(=N/NC(=O)c1ccoc1C)/c1ccc(cc1)NC(=O)c1ccco1,3.369276,diverse set
IMG25969,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc2OCOc2c1,1.281039,diverse set
IMG25956,Fc1ccc(cc1)c1cn2ccsc2n1,3.506952,diverse set
IMG25869,Cl.CCN1CCCC1CNC(=O)C12CC3CC(CC(C3)C2)C1,-1.086341,diverse set
IMG25955,N/N=C(\c1ccccc1)/c1cc(Br)ccc1N,-0.917556,diverse set
IMG25868,O=c1n(c2ccccc2)c(/C=C\c2cccnc2)nc2ccccc12,0.557935,diverse set
IMG25954,CCCc1ccc(nc1)c1ccc(cc1)OC(F)(F)F,-0.095681,diverse set
IMG25867,COc1ccc(NC(=O)\C=C/c2ccc3OCOc3c2)c(OC)c1,1.259445,diverse set
IMG25953,COc1ccccc1OCC(=O)N1CCN(CC1)c1ccccc1,-0.339185,diverse set
IMG25866,CCCOc1ccc(cc1OC)C1C(=C(C)NC2=C1C(=O)CC(C2)c1ccc(Cl)cc1)C(=O)OC,-0.171945,diverse set
IMG25952,Oc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCC1CCCO1,0.602247,diverse set
IMG25865,CCOC(=O)C1C(=O)CC(=O)CC1c1ccc(OC)cc1,-0.301931,diverse set
IMG25693,Brc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1Cl)[N+](=O)[O-],0.468715,diverse set
IMG25780,COc1ccc(C2=C\C(=C/c3ccccc3OC)/C(=O)O2)c(OC)c1,-0.54698,diverse set
IMG25837,OC(=O)CCC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1,-0.898806,diverse set
IMG25924,CCOc1ccc2nc(C)c(CCC(=O)C)c(S)c2c1,-1.069838,diverse set
IMG25925,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(OC)c(OC)cc1Br,0.005969,diverse set
IMG25689,CCOc1ccc2c(c1)NC(C)(C)c1ss/c(=N/c3ccc(OC)cc3)/c21,-0.041257,diverse set
IMG25690,OC(=O)Cn1c(SCCOc2ccccc2F)nc2ccccc12,0.088729,diverse set
IMG25777,CCOc1ccc(cc1)c1nnc(N)s1,-0.366152,diverse set
IMG25973,Cn1c(=O)c([N+](=O)[O-])c(N2CCCCCC2)c2ccccc12,-0.763062,diverse set
IMG25886,COc1ccc(cc1)C(=O)NNC(=O)C1CCCO1,-0.020576,diverse set
IMG25882,C=CCSc1nc2ccccc2c(=O)n1CC1CCCCC1,-1.659937,diverse set
IMG25970,CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1,-0.379424,diverse set
IMG25971,Cl.Clc1ccc(cc1)C(=O)ON=C1CC2CCC(C1)N2C,-0.989571,diverse set
IMG25884,S=c1nc(N)c2c([nH]1)c1ccccc1CC12CCCC1,0.726475,diverse set
IMG25972,Cc1ccccc1c1nnc(o1)c1ccccc1,-0.024087,diverse set
IMG25885,Cc1ccc(C)cc1\C=C1\SC(=S)NC/1=O,-0.688167,diverse set
IMG25647,Cc1ccc(cc1)c1nnc2c3ccccc3CC(C)(C)n12,-0.383041,diverse set
IMG25734,Clc1ccc(cc1)N1C(=O)S/C(=C\C=C/c2ccc(cc2)N(C)C)/C1=O,0.419136,diverse set
IMG25648,Cc1nc(nc(c1)N1CCOCC1)c1ccc(cc1)[N+](=O)[O-],1.072753,diverse set
IMG25735,CCSCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,-1.40948,diverse set
IMG25645,C/C(=N\N1C(=O)CN(Cc2ccccc2)C1c1ccc(cc1)[N+](=O)[O-])/c1ccccc1,-0.793855,diverse set
IMG25732,CCOC(=O)C1=C(NC(=O)NC1c1cccc(OC)c1OC)c1ccccc1,-0.033497,diverse set
IMG25646,Cc1cc(Nc2ccccc2)n(n1)C(=O)c1ccccc1,-0.663869,diverse set
IMG25733,CCOC(=O)Cn1nc(C)c([N+](=O)[O-])c1C,-0.399649,diverse set
IMG25649,O=C(NCc1cccs1)c1cc2nc(cc(n2n1)C(F)(F)F)c1ccccc1,-0.283883,diverse set
IMG25736,COc1ccc(cc1)N1C(=S)S/C(=C/c2cc(Br)c(O)c(OC)c2)/C1=O,-0.149017,diverse set
IMG25640,Clc1ccc(c(Cl)c1)C(=O)Nc1sc2CCCCCCc2c1C(=O)N,-0.625386,diverse set
IMG25641,C=CCN/C=C1\C(=O)Nc2ccccc/12,0.280793,diverse set
IMG25728,Cc1cc2c(C)nc(nc2o1)c1ccccc1,5.257373,diverse set
IMG25642,Fc1ccc(NC(=O)c2nn3c(C)cc(nc3c2)c2ccccc2)c(F)c1,-0.683918,diverse set
IMG25729,OC(=O)CCn1c2ccc(Br)cc2c2cc(Br)ccc12,0.332619,diverse set
IMG25643,COC(=O)CC1(C)NN=C(S1)c1ccccc1,5.09245,diverse set
IMG25730,O=C(CCCn1c(=O)c2cccc3cccc(c23)c1=O)Nc1cccnc1,-0.427739,diverse set
IMG25644,Oc1cccc(c1)NC(=O)c1nn2c(nc(cc2C(F)(F)F)c2ccccc2)c1Br,0.294874,diverse set
IMG25731,CCCc1c(=O)oc2cc(OCC(=O)OC)ccc2c1C,-0.016152,diverse set
IMG26123,OCCNCCOc1cc(C)ccc1C.OC(=O)C(=O)O,-0.324103,diverse set
IMG26122,CC(=O)Nc1ccc(cc1)/C=C1\SC(=S)N(c2cccc(Cl)c2)C/1=O,-0.070245,diverse set
IMG26035,COc1c(OC)cc(cc1OC)C1C2=C(Nc3ccccc3N1C(=O)C)CC(C)(C)CC2=O,1.529851,diverse set
IMG26028,CCCCC(=O)N1C(c2ccc3OCOc3c2)C2=C(Nc3ccccc13)CC(C)(C)CC2=O,-0.04038,diverse set
IMG26115,COc1c(\C=C2\SC(=N)NC/2=O)ccc(OC)c1OC,-0.374082,diverse set
IMG26027,CCSc1nc2ccccc2c(=O)n1C1CCOC(C)(C)C1,-0.238468,diverse set
IMG26114,CCOC(=O)C1=C(CCC)NC(=O)NC1c1cc(Br)c(O)c(OC)c1,0.856046,diverse set
IMG26026,S=C1NC(=O)/C(=C\c2c(C)cc(C)cc2C)\S1,-0.531334,diverse set
IMG26113,O=C1C=C(NC2CC2)C2(CCCCC2)O1,0.00061,diverse set
IMG26025,O=C(\C=C/c1ccco1)Nc1ccc(cc1)c1nc2cc(C)cc(C)c2o1,10.69677,diverse set
IMG26167,COc1cccc(OC)c1OCCN1CCCC1,-0.79342,diverse set
IMG26029,C=CCSc1nc2ccccc2c(=O)n1c1ccccc1,-0.231306,diverse set
IMG26116,CN(C)CCCN\C(=C1\C(=O)N(N=C/1C(F)(F)F)c1nc2ccccc2s1)\C,1.751253,diverse set
IMG26164,CCCCC(=O)N1C(C2=C(Nc3ccccc13)CC(C)(C)CC2=O)c1ccc(OC)cc1OC,-0.872503,diverse set
IMG26076,Brc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCOCC1,1.819213,diverse set
IMG26163,CCN(CC)CC#CC(C)(C=C)OC(=O)C,0.696357,diverse set
IMG26075,O=C(N/N=C/c1cccc(c1)Oc1ccccc1)c1ccc(cc1)CN1CCOCC1,0.363416,diverse set
IMG26162,COc1ccccc1NC(=N)Nc1nc(C)cc(C)n1,-0.570494,diverse set
IMG26074,O=c1n(c(SCCc2ccccc2)nc2ccccc12)C1CCOC(C)(C)C1,0.65552,diverse set
IMG26266,CCC(=O)N(Cc1ccco1)C1CC(=O)N(c2ccc(Br)cc2)C1=O,-0.584056,diverse set
IMG26178,O=C1c2ccccc2C(=O)N1N1C(=O)c2cccnc2C1=O,-0.446461,diverse set
IMG26265,Cl.OCCNCCNc1c(Cl)cccc1[N+](=O)[O-],-0.018133,diverse set
IMG26310,CCOc1cccc(c1)N1C(=O)CC(N2CCN(CC2)Cc2ccccc2)C1=O,-0.077254,diverse set
IMG26222,CC(=O)Nc1cccc(c1)/C(=N\NC(=O)c1ccc(cc1)CN1CCOCC1)\C,4.585288,diverse set
IMG26309,O=C(N/N=C/c1ccc(cc1)C(F)(F)F)CSc1ncn[nH]1,-1.227691,diverse set
IMG26060,CCSc1nc2ccccc2c(=O)n1CC1CCCCC1,0.177518,diverse set
IMG26147,CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc2OCOc2c1,-0.756393,diverse set
IMG26061,O=C(OCc1ccccc1)C1=C(C)Nc2ccccc2S1,0.063541,diverse set
IMG26148,Fc1ccc(cc1)Cc1nc2ccccc2[nH]1,-0.114129,diverse set
IMG26058,Cc1ccc(OCCSc2nc3ccccc3s2)cc1,0.19047,diverse set
IMG26059,Cc1ccc(cc1)/C(=N\NC(=O)C(=O)N)\C,0.196717,diverse set
IMG26146,COc1ccc(OC)cc1/C=N\NC(=O)c1n[nH]cc1,-0.207536,diverse set
IMG26062,CCCCSc1nc2ccccc2c(=O)n1c1ccc(OC)cc1,-1.219615,diverse set
IMG26149,CCOc1cc(ccc1O)C1CC(=O)Nc2c1ccc1ccccc21,3.727565,diverse set
IMG26337,Fc1ccc(cc1)C(=O)N/N=C1\c2cc(Br)ccc2N(C)C/1=O,0.30338,diverse set
IMG26250,COc1ccc(cc1)NC(=O)CC1SC(=N)NC1=O,1.994597,diverse set
IMG26338,COc1ccc(cc1)NC(=O)C1=C(C)NC(=S)NC1c1ccc(cc1)N(C)C,-0.791744,diverse set
IMG26251,COc1cc2nc(oc(=O)c2cc1OC)c1ccccc1C,0.610264,diverse set
IMG26339,O=c1cc(c2ccccc2)c2ccc(O)c(C)c2o1,-0.461089,diverse set
IMG26252,NNC(=O)CSc1nnc(c2ccc(Br)cc2)n1c1ccccc1,0.8178,diverse set
IMG26340,CCOc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2ccc(F)cc2)C1=O,-1.249785,diverse set
IMG26253,Brc1ccc(N)c(c1)c1n[nH]c(=S)[nH]c1=O,2.847901,diverse set
IMG26341,O=C(N1CCN(CC1)c1ccccc1)c1cc2CCCCc2s1,-0.272752,diverse set
IMG26254,O=C1CC(C(C)c2ccccc2)C(=O)N1c1ccc(Cl)c(Cl)c1,-0.492478,diverse set
IMG26210,CN1CCN(CC1)C(=O)c1c(Cl)cccc1Cl,0.442499,diverse set
IMG26206,O=C(N/N=C(\C)/c1cccs1)c1ccc(cc1)CN1CCOCC1,3.241639,diverse set
IMG26294,Clc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1F,-1.105028,diverse set
IMG26207,COc1ccc(cc1)c1nnc(S)n1c1ccccc1,1.077143,diverse set
IMG26295,Clc1ccc(cc1)Cn1ccc(n1)C(=O)N/N=C/c1ccc(cc1)N(C)C,-0.150242,diverse set
IMG26208,O=C1NC(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)\S1,-0.43168,diverse set
IMG26296,COc1cc(OC)ccc1/C=N\Nc1nc2ccccc2nc1C,0.465355,diverse set
IMG26166,COCCNCCOc1ccc(OC)cc1,-0.851627,diverse set
IMG26079,CCCCOc1ccccc1\C=C1\SC(=N)NC/1=O,-0.031694,diverse set
IMG26111,CC(C)C(=O)C1=Cc2cc(ccc2OC1N1CCOCC1)[N+](=O)[O-],-0.710223,diverse set
IMG26024,CCC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c(O)ccc2ccccc12,-0.046322,diverse set
IMG26112,COCCNCCOc1ccc(Cl)cc1Cl,-1.432179,diverse set
IMG26034,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(C)cc1,0.042056,diverse set
IMG26121,OC(=O)CN1C(=S)S/C(=C/c2cscc2)/C1=O,0.573847,diverse set
IMG26033,Brc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1C,1.978141,diverse set
IMG26120,CCOc1cc(ccc1O)C(=S)N1CCCCC1,2.405402,diverse set
IMG26032,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccccc1F,0.104073,diverse set
IMG26119,OCCNCCOc1ccc(C)c(C)c1.OC(=O)C(=O)O,-0.550686,diverse set
IMG26031,C#CCSc1nc2ccccc2c(=O)n1C,-1.507757,diverse set
IMG26118,CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(Cl)c1,-0.881341,diverse set
IMG26030,CSc1nc2ccccc2c(=O)n1c1ccccc1,-0.123424,diverse set
IMG26117,Clc1ccc(cc1)Sc1ccccc1/C=C1\NC(=S)NC/1=O,-0.254315,diverse set
IMG26077,CCn1c(S)nc2ccccc2c1=O,-0.207536,diverse set
IMG26190,COc1ccc(cc1)CN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-1.867516,diverse set
IMG26278,COc1ccc(CN2CCN(CC2)Cc2cccc(C)c2)c(OC)c1,-0.393129,diverse set
IMG26191,C=CCn1c(S)nnc1c1ccc(Br)cc1,0.011123,diverse set
IMG26279,CSc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCCc1ccccc1,-0.473888,diverse set
IMG26192,OCCNCCOc1ccc(F)cc1,-0.632207,diverse set
IMG26280,O=C(N/N=C/c1c[nH]c2ccccc12)c1c(C)onc1c1ccccc1,-0.299723,diverse set
IMG26193,Brc1ccccc1OCCNC(C)(C)C,1.438274,diverse set
IMG26281,CC(=O)N1CCN(CC1)C1=NC(=O)/C(=C\c2ccccc2O)\S1,-0.046779,diverse set
IMG26194,CSc1nnc(c2ccccc2)n1N,1.40338,diverse set
IMG26078,NNC(=O)c1cccc(c1)N1CCCC1=O,3.16149,diverse set
IMG26165,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccn1,-0.519601,diverse set
IMG26313,COC(=O)c1ccc(cc1)N1C(=O)CC(NCc2ccc3OCOc3c2)C1=O,0.886064,diverse set
IMG26226,C1CCN(CC1)C1Cc2ccccc2Nc2ccccc12,-0.184527,diverse set
IMG26312,Cc1ccc2c(c1)sc(C(=O)N/N=C/c1cccn1C)c2Cl,1.804128,diverse set
IMG26225,O=C1C2ON(c3ccccc3)C(\C=C\c3ccccc3)C2C(=O)N1Cc1ccccc1,-1.162778,diverse set
IMG26311,S=C1NC(=C(C(=O)Nc2ccc(C)c(Cl)c2)C(N1)c1cccc(c1)[N+](=O)[O-])C,-0.143538,diverse set
IMG26224,COc1cc(OC)cc(c1)/C=C1\SC(=S)N(C)C/1=O,-1.611677,diverse set
IMG26223,O=C(C1c2ccccc2Oc2ccccc12)N1CCc2ccccc12,-3.958414,diverse set
IMG26314,[Cl-].C[n+]1c(c2cccn2C)n(C)c2ccccc12,0.046779,diverse set
IMG26227,OCCNCCOc1c(Cl)cc(Cl)cc1Cl,3.837428,diverse set
IMG26161,O=C1N(c2ccccc2)C(c2ccccc2)C(=C1O)C(=O)C(C)(C)C,-0.255534,diverse set
IMG26018,CCCCCCOC(=O)\C=C/c1c(C)[nH]c(=O)[nH]c1=O,-1.183349,diverse set
IMG26105,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(cc1)N(C)C,1.423341,diverse set
IMG26016,CSc1nc2ccccc2c(=O)n1C1CCCC1,0.993946,diverse set
IMG26103,COc1ccc(cc1)N1C(=S)S/C(=C/c2ccc(OC)c3ccccc23)/C1=O,-0.564095,diverse set
IMG26017,COc1cccc(/C=N\NC(=O)C(C)Nc2cccc3ccccc23)c1O,-1.772586,diverse set
IMG26104,O=C1CC(C)(C)CC2=C1C(c1cccnc1)c1c(ccc3ccccc13)N2,-1.63819,diverse set
IMG26014,Brc1ccc(cc1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1CCCCC1,0.070702,diverse set
IMG26015,O=C(Nc1cccc(c1)C(=O)C)C1C2C=CC(C2)C1C(=O)O,2.261407,diverse set
IMG26102,CCOC(=O)CSc1nc(c2ccccc2)c(o1)c1ccccc1,0.608893,diverse set
IMG26286,CCOc1cccc(c1)N1C(=O)CC(N2CCCCC2)C1=O,-0.756088,diverse set
IMG26199,COCCNCCOc1ccc(Cl)cc1,2.456905,diverse set
IMG26283,COc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)N(C)C,1.689541,diverse set
IMG26196,Brc1ccc2nc(oc(=O)c2c1)c1ccc(C)c(c1)[N+](=O)[O-],1.219157,diverse set
IMG26282,CCCOc1ccccc1C1C2=C(CC(CC2=O)c2ccc3OCOc3c2)NC(=C1C(=O)OC)C,3.564828,diverse set
IMG26195,COc1ccc(Br)cc1/C=N\NC(=O)c1ccc(cc1)CN1CCOCC1,-0.205098,diverse set
IMG26285,COc1ccc(cc1)N1C(=O)Cc2ccccc2C1=O,-0.172794,diverse set
IMG26198,Clc1cccc(Cl)c1NNC(=O)C(O)(c1ccccc1)c1ccccc1,1.116304,diverse set
IMG26284,N=C1S/C(=C\c2c(F)cccc2Cl)/C(=O)N1,-0.008228,diverse set
IMG26197,N=C1NC(=O)/C(=C/c2cccc(c2)C(F)(F)F)\S1,1.27066,diverse set
IMG26327,Clc1ccc(cc1)N1OC2C(C(=O)N(Cc3ccccc3)C2=O)C1c1ccco1,-0.039008,diverse set
IMG26240,CCN(CC)CCOc1cc(C)ccc1Cl,-0.97749,diverse set
IMG26326,Fc1ccc(cc1)c1nn(cc1/C=N\NC(=O)c1ccc(Br)o1)c1ccccc1,0.588018,diverse set
IMG26239,O=C(N/N=C/c1cccnc1)c1ccc(cc1)CN1CCOCC1,-2.245712,diverse set
IMG26329,OCCNc1cc(ccc1[N+](=O)[O-])N1CCNC(C)C1,-1.589278,diverse set
IMG26242,Clc1cccc(c1)N1C(=S)S/C(=C/c2ccccn2)/C1=O,-0.924311,diverse set
IMG26328,O=C(N/N=C/c1ccc(I)o1)COc1ccc(C)c(C)c1,-0.800582,diverse set
IMG26241,C=CCn1c(S)nnc1c1ccncc1,-1.082019,diverse set
IMG26330,COCCOc1nc2ccccc2nc1C,-1.080343,diverse set
IMG26255,Cc1ccc(Cl)c(OCCN2CCCC2)c1,-0.252944,diverse set
IMG26342,COc1ccc(OCC(=O)N/N=C/c2cccc3cccnc23)cc1,0.331417,diverse set
IMG26343,O=C1CC(S\C(=N\c2ccccc2)\NCc2ccc3OCOc3c2)C(=O)N1c1ccccc1,0.857722,diverse set
IMG26211,Cl.Cl.Cc1nn2c(n1)n(CCN1CCCCC1)c1ccccc21,1.930295,diverse set
IMG26299,COc1ccc(OC)cc1\C=N/n1cnnc1n1nc(C)cc1C,-0.079692,diverse set
IMG26048,CC1CCCN(C1)C(=O)c1cc(nc2ccccc12)c1ccc(Cl)s1,0.716927,diverse set
IMG26135,Fc1ccc(cc1)/C(=N/S(=O)(=O)c1ccccc1)\N,-1.247652,diverse set
IMG26047,Ic1ccc(cc1)c1nn2c(c1)nc(C)c(Cl)c2O,3.987366,diverse set
IMG26050,Cc1ccc(o1)C1C2=C(Nc3ccccc3N1C(=O)c1ccccc1)CC(C)(C)CC2=O,2.144078,diverse set
IMG26137,O=C1N(C2=NCCS2)C(=O)c2ccc(cc12)C(=O)O,-0.84218,diverse set
IMG26049,CCCSc1nc2ccccc2c(=O)n1C1CCCC1,-1.018631,diverse set
IMG26136,Cc1oc(C)c(c1)C(=O)N/N=C/c1ccccc1O,0.856046,diverse set
IMG26051,Sc1nc2ccccc2c(=O)n1CC1CCCCC1,-1.167502,diverse set
IMG26138,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc(cc1)N(C)C,0.815057,diverse set
IMG26063,O=c1n(c(SCc2ccccc2)nc2ccccc12)C1CCOC(C)(C)C1,-0.331569,diverse set
IMG26150,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1,-0.618493,diverse set
IMG26064,Clc1ccc(cc1)OCc1nnc(S)n1c1ccccc1,-1.247804,diverse set
IMG26151,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccnc1,0.158775,diverse set
IMG26065,OC(=O)c1ccc(cc1Cl)N1C(=O)c2ccccc2C1=O,-0.104073,diverse set
IMG26152,CCOC(=O)c1cnn(Cc2ccccc2)c1N,-1.070896,diverse set
IMG26066,O=c1n(c2ccccc2)c(SCCc2ccccc2)nc2ccccc12,-0.258429,diverse set
IMG26153,COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(I)cc1,-0.611331,diverse set
IMG26067,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccccc1,-0.322122,diverse set
IMG26154,S=C(N1CCCCC1)c1ccc2OCOc2c1,0.989832,diverse set
IMG26023,CCCOc1ccc(cc1OC)C1NC(=O)N(C)C(=C1C(=O)OC)C,-0.909987,diverse set
IMG26110,C=CCn1c(S)nnc1c1cccc(c1)[N+](=O)[O-],2.430391,diverse set
IMG26019,O=c1n(C2CCCC2)c(SCc2ccccc2)nc2ccccc12,-2.011663,diverse set
IMG26106,COc1cccc(c1)C1NC(=O)N(C)C(=C1C(=O)OC)C,-1.518423,diverse set
IMG26020,CCCCSc1nc2ccccc2c(=O)n1C,0.972918,diverse set
IMG26107,CCOc1cc(ccc1OC(=O)C)C1C(=C(C)NC2=C1C(=O)CC(C2)c1ccccc1)C(=O)OC,0.039008,diverse set
IMG26021,O=C(OC1CCCC1)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1cccnc1,-1.472101,diverse set
IMG26108,Cc1ccccc1n1c(S)nnc1c1ccccc1,-0.254467,diverse set
IMG26022,Cc1ccc(cc1)n1c(S)nc2ccccc2c1=O,-0.690262,diverse set
IMG26109,Brc1ccc(O)c(/C=N\NC(=O)c2cc(C)oc2C)c1,0.36113,diverse set
IMG26043,CCN(CC)c1c([N+](=O)[O-])c(=O)n(C)c2ccccc12,-1.115542,diverse set
IMG26130,Clc1ccc(cc1)OCc1nnc(S)n1CC(=C)C,0.102092,diverse set
IMG26044,C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,0.134395,diverse set
IMG26131,Ic1ccc(cc1)NCc1nnc(S)n1c1ccccc1,1.34182,diverse set
IMG26145,COc1ccc(cc1)\C=C/C(=O)c1c(C)nn2c1n(C)c1ccccc21,0.143995,diverse set
IMG26144,N=C1NC(=O)/C(=C/c2ccccc2OCc2ccccc2)\S1,-2.410735,diverse set
IMG26057,COC(=O)COc1ccc(cc1)C1NC(=S)NC(=C1C(=O)OC)C,-0.186508,diverse set
IMG26128,CCOC(=O)C1C2NC(=S)NC1(C)Oc1ccccc21,0.086397,diverse set
IMG26270,COc1ccccc1N1CCN(CC1)C(=O)c1ccc(cc1)N(C)S(=O)(=O)c1ccccc1,-0.496287,diverse set
IMG26183,Ic1ccc2nc(oc(=O)c2c1)c1ccc(cc1)[N+](=O)[O-],-1.230586,diverse set
IMG26269,Oc1cccc(c1)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCCc1ccccc1,-0.281133,diverse set
IMG26182,Clc1ccc(cc1)NC(=S)N1CCN(CC1)Cc1ccccc1,0.364635,diverse set
IMG26268,[Cl-].C[n+]1c(c2cccs2)n(C)c2ccccc12,-1.391494,diverse set
IMG26181,C=CCn1c(COc2ccccc2)nnc1S,0.010514,diverse set
IMG26267,C/C(=N\NC(=O)c1[nH]nc(C)c1)/C=C\c1ccco1,-0.062474,diverse set
IMG26180,C=CCn1c(S)nnc1c1ccc(OC)cc1,1.59004,diverse set
IMG26179,COc1cc(CN2CCN(CC2)Cc2ccc(C)cc2)cc(OC)c1,-0.288599,diverse set
IMG26288,O=c1[nH]c2sc(C)c(C)c2c(=O)n1c1ccccc1,1.310583,diverse set
IMG26200,c1ccc(cc1)C#CC1(CCCCC1)N1CCOCC1,-0.268181,diverse set
IMG26287,COc1ccc(OC)c(c1)C1C(=C(C)NC(=C1C(=O)OC)C)C(=O)OC,-1.088114,diverse set
IMG26332,CC(=O)Nc1ccc(cc1)c1nc2ccccc2[nH]1,6.44747,diverse set
IMG26244,COc1cc(ccc1OC)c1nnc(S)n1c1ccccc1C,0.031694,diverse set
IMG26331,COC(=O)c1ccc(cc1)N1C(=O)CC(N(C)Cc2ccccc2)C1=O,-1.256337,diverse set
IMG26101,COc1ccccc1CC(=O)N1CC(C)OC(C)C1,0.077254,diverse set
IMG26100,Fc1ccc(cc1)c1nc2ccc(I)cc2c(=O)o1,2.203504,diverse set
IMG26013,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(Br)cc1,-0.253248,diverse set
IMG26303,Cl.NCCNc1ccc([N+](=O)[O-])c(NCc2ccccc2)c1,-0.498421,diverse set
IMG26216,O=C(NCc1ccccn1)c1ccc(cc1)N(Cc1ccccc1)S(=O)(=O)C,-0.608588,diverse set
IMG26301,Oc1ccc(cc1)\C=C1\SC(=S)N(C/1=O)c1cccc(C)c1C,-1.54966,diverse set
IMG26214,COc1ccc(cc1)NC(=S)N1CCN(CC1)Cc1ccccc1,1.72474,diverse set
IMG26302,Cl.Cl.CCN1CCN(CC1)CC(O)COc1cc(C)ccc1C,-0.127234,diverse set
IMG26215,O=C(N/N=C/c1ccc(cc1)OC1CSC1)c1ccc(cc1)CN1CCOCC1,-0.261629,diverse set
IMG26212,Cc1n[nH]c(c1)C(=O)N/N=C/c1ccc(I)o1,-0.602798,diverse set
IMG26300,COCCCN1C(=S)S/C(=C/c2ccc(o2)c2ccc(Cl)cc2Cl)/C1=O,0.403491,diverse set
IMG26213,C/C(=N\N=C1/NC(=O)C(CC(=O)O)S/1)/CC,-0.440518,diverse set
IMG26319,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2Cl)C1c1ccccc1OC,0.429699,diverse set
IMG26232,COc1cc(ccc1OC)\C=C1\OC(=O)Cc2cc(OC)c(OC)cc/12,-1.974484,diverse set
IMG26317,Clc1ccc2c(=O)oc(nc2c1)c1ccccc1C,0.397396,diverse set
IMG26230,CN1CCC(=NNC(=O)c2ccc(cc2)N(Cc2ccccc2)S(=O)(=O)C)CC1,-0.664205,diverse set
IMG26318,COc1ccc(cc1)C(=O)N/N=C/c1cn(nc1c1ccc(F)cc1)c1ccccc1,0.700928,diverse set
IMG26231,OCCN(C)CCOc1ccc(Cl)cc1C,-2.378888,diverse set
IMG26315,CCOc1ccc(cc1)NC(=O)C1=C(C)NC(=S)NC1c1ccc(O)cc1,-0.086397,diverse set
IMG26228,NNc1nc(nc(n1)N1CCOCC1)N1CCCCC1,-0.423604,diverse set
IMG26316,COc1ccc(cc1)c1nn(cc1/C=N\NC(=O)N)c1ccccc1,3.655492,diverse set
IMG26229,Oc1cccc(c1)NC(=O)c1n[nH]cn1,-1.807937,diverse set
IMG26293,Cl.Cl.OC(COc1ccc(cc1)C(C)C)CN1CCN(CC1)Cc1ccccc1,-1.570231,diverse set
IMG26333,Cl.COc1ccc(cc1)C(=O)CN1CCNCC1,-0.065826,diverse set
IMG26246,O=C(N/N=C/c1ccc2OCOc2c1)Cc1c(C)[nH]c2ccc(Br)cc12,-1.065868,diverse set
IMG26245,O=C(Nc1cccc(c1)C(=O)C)c1ccc(cc1)OC1CSC1,-2.476409,diverse set
IMG26335,Brc1ccc(cc1)C(=O)N/N=C(\C)/CC(=O)Nc1cc(Cl)cc(Cl)c1,-0.284485,diverse set
IMG26248,COc1ccc(cc1)n1c(S)nnc1c1ccc(Br)cc1,-0.262848,diverse set
IMG26334,OC(=O)CCCCCN1C(=S)S/C(=C\c2cccc(Br)c2)/C1=O,-1.394847,diverse set
IMG26247,COc1ccccc1c1nnc(S)n1c1ccccc1,0.787325,diverse set
IMG26155,Clc1ccc(cc1)CN1CCN(CC1)S(=O)(=O)c1ccccc1,1.125904,diverse set
IMG26336,Clc1ccc(cc1)NC(=O)CC1Sc2ccc(cc2NC1=O)C(F)(F)F,-0.655672,diverse set
IMG26249,OCCNCCOc1ccccc1CC.OC(=O)C(=O)O,1.57465,diverse set
IMG26068,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(SC)cc1,3.038065,diverse set
IMG26156,CC(=O)Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)CN1CCOCC1)\C,2.120307,diverse set
IMG26209,Clc1ccc(c(Cl)c1)c1nnc(S)n1c1ccccc1C,1.286355,diverse set
IMG26053,Br.Br.OC(=O)CCCCC1SCC(N)C1N,-0.727594,diverse set
IMG26140,Cc1nc(C)c2[nH]c3ccccc3c2c1,2.863443,diverse set
IMG26052,C=CCn1c(SCc2ccccc2)nc2ccccc2c1=O,4.713588,diverse set
IMG26139,Cc1ccc(o1)C1C2=C(Nc3ccccc3N1C(=O)Cc1ccccc1)CC(C)(C)CC2=O,1.462044,diverse set
IMG26055,Brc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1,-2.078708,diverse set
IMG26142,CCOc1cc(\C=C2\SC(=S)NC/2=O)cc(Br)c1O,-1.80748,diverse set
IMG26272,O=C(N/N=C/c1cccc2cccnc12)C(C)Oc1cccc2ccccc12,1.084,diverse set
IMG26141,COc1cccc(c1)NC(=O)c1n[nH]cn1,1.477739,diverse set
IMG26133,CCNc1ccc(cc1)C(O)(C(=O)OC)C(F)(F)F,1.05063,diverse set
IMG26046,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(Cl)c(Cl)c1,-1.562155,diverse set
IMG26056,COC(=O)c1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCC1CCCO1,-0.582075,diverse set
IMG26275,Cl.OC(COc1ccc(C(C)C)c(C)c1)CN1CCCC(C)C1,-0.581465,diverse set
IMG26188,S=C1NC(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)\N1,-0.333093,diverse set
IMG26007,C=CCSc1nc2ccccc2c(=O)n1c1ccc(C)cc1,-0.922177,diverse set
IMG26094,O=C1CC(C)(C)CC2=C1C(Nc1ccccc1N2)c1cccnc1,-0.499944,diverse set
IMG26004,COc1cc(OC)cc(c1)C(=O)N1CCN(CC1)c1cccc(C)c1C,-0.129976,diverse set
IMG26091,Brc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)C#CC(C)(C)O,0.558,diverse set
IMG26003,O=C(\C=C\c1ccccc1)Nc1cccc(c1)c1nc2ccccc2[nH]1,0.643939,diverse set
IMG26006,S=C1NC(=O)/C(=C/c2cccc(c2)C(F)(F)F)\S1,1.921304,diverse set
IMG26093,COc1ccc(cc1)COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(Cl)cc1,0.339341,diverse set
IMG26092,COc1ccc(cc1)COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(cc1)N(C)C,-1.551184,diverse set
IMG26089,Cc1ccc(cc1)N1C(=O)c2ccccc2C1(O)c1ncc[nH]1,1.562003,diverse set
IMG26002,COc1ccc(/C=N\NC(=O)C(C)Nc2ccc(Br)cc2)c(OC)c1,-0.270619,diverse set
IMG26090,O=C(N/N=C/c1ccncc1)c1ccc(cc1)CN1CCOCC1,-1.188378,diverse set
IMG26012,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(OC)cc2)C1c1ccccc1F,0.911511,diverse set
IMG26099,CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1ccc2OCOc2c1,-0.741155,diverse set
IMG26009,C=CCSc1nc2ccccc2c(=O)n1c1ccc(OC)cc1,1.078058,diverse set
IMG26008,COc1ccc(Cn2cc(F)c(=O)n(C)c2=O)cc1[N+](=O)[O-],0.589998,diverse set
IMG26095,CCCCOc1ccccc1\C=C1\NC(=S)NC/1=O,-0.477088,diverse set
IMG26011,C=CCn1c(SCC#C)nc2ccccc2c1=O,-1.209253,diverse set
IMG26098,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(OC)cc2)C1c1ccc(C)cc1,-0.157861,diverse set
IMG26010,O=C1c2ccccc2C(=O)C1=CNCc1ccncc1,-0.274733,diverse set
IMG26097,COc1ccc(cc1)c1nnc(S)n1c1ccccc1C,-0.929491,diverse set
IMG26040,COc1ccc(cc1)n1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O,0.577504,diverse set
IMG26127,Cc1nn(c2cccc(c2)C(=O)O)c(C)c1,-0.092492,diverse set
IMG26036,O=C(\C=C/c1ccccc1)Nc1ccc(Cl)c(c1)c1nc2ncccc2o1,-0.821,diverse set
IMG26037,COc1ccc(OC)c(NC(=O)\C=C/c2ccc3OCOc3c2)c1,0.589541,diverse set
IMG26124,COc1ccccc1\C=C1\C(=NN(c2ccc(cc2)[N+](=O)[O-])C/1=O)C,-1.999168,diverse set
IMG26038,Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1,-0.989985,diverse set
IMG26125,C=CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1,0.416595,diverse set
IMG26039,Cc1ccc(cc1)NCc1nnc(S)n1c1ccccc1,-0.011733,diverse set
IMG26126,[O-][N+](=O)c1ccc2nc(CCc3ccccc3)[nH]c2c1,4.179511,diverse set
IMG26273,CCO\C(=C1/C(=O)N(N=C\1C(F)(F)F)c1nc2ccccc2s1)\CC,0.790525,diverse set
IMG26186,COc1cc2nc(oc(=O)c2cc1OC)c1ccccc1I,0.66512,diverse set
IMG26274,CCCc1cc(=O)oc2cc(OCC(=O)O)ccc12,0.157861,diverse set
IMG26187,Brc1ccc(cc1)c1nnc(S)n1c1ccccc1C,0.510763,diverse set
IMG26073,CCn1c(SCc2ccccc2)nc2ccccc2c1=O,0.235573,diverse set
IMG26160,Fc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CC(C)(C)C2)C(=O)OCC1CCCO1,-0.434423,diverse set
IMG26072,COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc2OCOc2c1,2.142859,diverse set
IMG26159,S=C1NC(=O)/C(=C\c2ccccc2Br)\N1,0.716927,diverse set
IMG26071,CCCSc1nc2ccccc2c(=O)n1c1ccccc1,-0.239687,diverse set
IMG26158,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1cccc(c1)[N+](=O)[O-],1.01086,diverse set
IMG26070,COc1cc(OC)cc(c1)C(=O)Nc1sc2CCCCc2c1C(=O)N,5.552721,diverse set
IMG26157,CCOC(=O)C1=C(C)NC(=C(C(=O)OCC)C1\C=C\c1ccccc1)C,-0.00061,diverse set
IMG26069,COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1cccnc1,-0.070702,diverse set
IMG26184,O=C(Nc1cccc(c1)C(F)(F)F)CC1SC(=N)NC1=O,-0.34254,diverse set
IMG26054,COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccccc2)C1c1cccnc1,-1.300221,diverse set
IMG26185,C=CCn1c(S)nnc1c1ccc(Cl)cc1,-1.57084,diverse set
IMG26134,COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N1CCCCCC1,0.64074,diverse set
IMG26143,Cc1cccc(c1)NC(=N)Nc1nc(C)cc(C)n1,-1.298545,diverse set
IMG26257,Cc1nnc2ccc(nn12)N1CCCC1,1.220224,diverse set
IMG26170,CCCCNCCOc1cc(C)ccc1C,-0.030323,diverse set
IMG26258,CCOC(=O)CN1C(=O)\C(=N\NC(=O)c2ccccc2)/c2ccccc12,-0.009904,diverse set
IMG26171,COCCNCCOc1ccccc1OC,0.011733,diverse set
IMG26168,COC(=O)c1cc(cc(c1)C(=O)OC)NC(=O)C1c2ccccc2Oc2ccccc12,-0.485469,diverse set
IMG26256,OC(=O)\C=C/c1cn(nc1c1cccs1)c1ccccc1,1.457016,diverse set
IMG26169,CCN(CC)CCCOc1c(C)cc(Cl)cc1Cl,-0.011123,diverse set
IMG26259,OCCNCCOc1ccccc1F,-0.069026,diverse set
IMG26172,O=C(Nc1cccc(c1)C(F)(F)F)c1n[nH]cn1,0.913035,diverse set
IMG26292,CCOC(=O)C1=C(NC(=O)NC1c1cc(Br)c(O)c(OC)c1)c1ccccc1,-0.812924,diverse set
IMG26205,Clc1cc(Cl)c(OCCN2CCOCC2)c(Cl)c1,-0.142928,diverse set
IMG26289,COc1cc(CN2CCN(CC2)Cc2cccc(C)c2)cc(OC)c1,-1.315307,diverse set
IMG26202,Clc1ccc(Cl)c(OCCCCN2CCCCC2)c1,-0.598989,diverse set
IMG26201,Clc1ccc(cc1)c1ccc(\C=C/C(=O)c2cccs2)o1,2.203352,diverse set
IMG26291,Cc1ccc(cc1)\C=C1\SC(=NC/1=O)N1CCOCC1,0.026361,diverse set
IMG26204,O=C1C=C(N2CCN(CC2)C(=O)c2ccccc2)C2(CCCCC2)O1,-0.576132,diverse set
IMG26290,O=C1Nc2ccccc2/C\1=N\Nc1ccc(cn1)C(F)(F)F,0.164261,diverse set
IMG26203,CN1CCN(CC1)C1=CC(=O)OC21CCCCC2,-0.618188,diverse set
IMG26263,CCOc1cccc(c1)N1C(=O)CC(N2CCOCC2)C1=O,1.05322,diverse set
IMG26176,Clc1cc(C)c(OCCN2CCCC2)c(Cl)c1,-0.310237,diverse set
IMG26262,COc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,-0.654606,diverse set
IMG26175,COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CCCC1,0.624283,diverse set
IMG26261,CCc1ccc2oc(nc2c1)c1cccc(N)c1,3.383653,diverse set
IMG26174,Ic1ccc2nc(oc(=O)c2c1)c1ccccc1[N+](=O)[O-],-0.363416,diverse set
IMG26260,COc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1,-0.202202,diverse set
IMG26173,O=C(N/N=C/c1ccc2CCc3cccc1c23)c1ccc(cc1)CN1CCOCC1,-1.007508,diverse set
IMG26264,O=C(N/N=C/c1cccc2cccnc12)c1ccc2OCOc2c1,-0.466269,diverse set
IMG26177,[O-][N+](=O)c1ccc(cc1C)c1nc2ccccc2c(=O)o1,-0.529962,diverse set
IMG26233,CSc1ccc(cc1)\C=C/C(=O)c1ccc(cc1)NC(=O)C,0.449508,diverse set
IMG26320,O=C(N/N=C/c1ccccc1F)c1[nH]nc(c1)c1ccccc1,0.097673,diverse set
IMG26321,Oc1cccc(c1)N1C(=S)S/C(=C\c2ccccc2[N+](=O)[O-])/C1=O,-1.092381,diverse set
IMG26308,O=C(N/N=C/c1cccc2cccnc12)Cc1ccccc1,0.50863,diverse set
IMG26221,C/C(=N\NC(=O)c1ccc(cc1)CN1CCOCC1)/CCc1ccccc1,0.60097,diverse set
IMG26307,COC(=O)c1ccc(cc1)N1C(=O)CC(NCc2ccco2)C1=O,-0.780468,diverse set
IMG26220,Sc1nnc([nH]1)c1ccc(cc1)C(C)(C)C,5.969773,diverse set
IMG26306,CCOc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])C1=O,0.008228,diverse set
IMG26219,O=C(NN=C1CCC(CC1)C(C)(C)C)c1ccc(cc1)CN1CCOCC1,0.506954,diverse set
IMG26305,Clc1cccc([N+](=O)[O-])c1N1CCNCC1,-0.47846,diverse set
IMG26218,OCCNCCOc1ccccc1OC,-0.636778,diverse set
IMG26304,Oc1ccc(cc1)N1\C(=N\N=C/c2ccccc2)\SCC1=O,-0.475564,diverse set
IMG26217,Clc1cccc(OCCCCN2CCCC2)c1Cl,0.123424,diverse set
IMG26045,Brc1ccc(s1)C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,-0.08533,diverse set
IMG26132,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1cccc(Br)c1,-0.021637,diverse set
IMG26189,Nc1ccc(cc1)\C=C/C(=O)c1cccs1,0.842637,diverse set
IMG26276,Clc1ccc(cc1)Cn1ccc(n1)C(=O)N/N=C/c1cccc2cccnc12,-0.601427,diverse set
IMG26277,O=C(N/N=C/c1cccnc1)CCN1CCCCC1,-1.011317,diverse set
IMG26041,O=c1n(C)c(SCc2ccccc2)nc2ccccc12,-0.406843,diverse set
IMG26042,COc1ccc(Cl)cc1CN1CCCCC1,-0.698947,diverse set
IMG26129,O=C1NC(=O)/C(=C/c2cccc(c2)C(F)(F)F)\S1,-0.696661,diverse set
IMG26325,COc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1cccs1,0.721194,diverse set
IMG26238,COc1cccc(OC)c1OCCCN1CCOCC1,0.142928,diverse set
IMG26234,[O-][N+](=O)c1cccc(c1)c1ccc(\C=C/C(=O)c2cccs2)o1,0.616817,diverse set
IMG26322,Clc1ccc(cc1)c1ccc(/C=N\NC(=O)c2[nH]nc(C)c2)o1,0.062779,diverse set
IMG26235,[O-][N+](=O)c1cc(OCC#C)c(N)cc1,-0.78123,diverse set
IMG26323,COc1cc(Cl)c(OC)cc1NC(=O)Cc1cccs1,-1.266242,diverse set
IMG26236,S=C(Nc1ccccc1)N1CCN(CC1)Cc1ccccc1,0.91593,diverse set
IMG26324,COc1ccc(\C=N/n2c(SC)nnc2c2ccccc2)cc1C,2.496675,diverse set
IMG26237,Sc1nnc(n1c1ccccc1)c1cccc(C)c1[N+](=O)[O-],-0.758374,diverse set
IMG25999,COc1ccc(cc1)C1CC(=O)C2=C(C1)NC(=C(C(=O)OC)C2c1ccccc1Br)C,-0.916235,diverse set
IMG26086,O=C(Nc1ccccc1)N1CCN(CC1)Cc1ccccc1,3.266019,diverse set
IMG26000,C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O,-0.134395,diverse set
IMG26087,CC(=C1C(=O)c2ccccc2C1=O)NCCN1CCOCC1,-0.175232,diverse set
IMG25997,C=CCc1c(C)nc(nc1O)c1ccccc1,0.260562,diverse set
IMG26084,CCOC(=O)C1=C(C)NC(=O)CC1c1ccc(C)cc1,0.441737,diverse set
IMG25998,COc1ccc(cc1)n1c(S)nc2ccccc2c1=O,0.592589,diverse set
IMG26085,CCOC(=O)C1=C(NC(=O)NC1c1ccc(OC)cc1)c1ccc(OC)cc1,-0.497354,diverse set
IMG26001,O=C(N/N=C/c1c(O)ccc2ccccc12)C(C)Nc1cccc2ccccc12,-0.042056,diverse set
IMG26088,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc(cc1)[N+](=O)[O-],0.021637,diverse set
IMG25992,CC1CCCCN1C(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c1ccc(cc1)[N+](=O)[O-],-2.025986,diverse set
IMG25993,CCOC(=O)c1c(NC(=O)\C=C/c2cccc(Cl)c2)sc(C(=O)N)c1C,-0.771478,diverse set
IMG26080,Clc1ccc(Cl)c(c1)c1ccc(\C=C/C(=O)c2cccs2)o1,0.384596,diverse set
IMG25994,Clc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1C,-0.010514,diverse set
IMG26081,COc1c(\C=C2\NC(=S)NC/2=O)ccc(OC)c1OC,-0.164261,diverse set
IMG25995,O=C1CC(C)(C)CC2=C1C(c1cccnc1)N(C(=O)Cc1ccccc1)c1ccccc1N2,-0.436556,diverse set
IMG26082,Oc1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CC(C2)c1ccccc1)C(=O)OCc1ccccc1,0.009904,diverse set
IMG25996,Brc1ccc(cc1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1,-0.315418,diverse set
IMG26083,COC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1cccc(OC)c1OC,0.418881,diverse set
IMG26475,CCOc1cccc(c1)N1C(=O)CC(N2CCN(CC2)c2ccccn2)C1=O,0.002605,diverse set
IMG26474,COc1ccc(cc1)CNC1CC(=O)N(c2ccc(cc2)C(=O)OC)C1=O,0.110732,diverse set
IMG26387,Brc1ccc(Nc2scc(n2)c2ccncc2)c(Br)c1,0.584276,diverse set
IMG26380,Cc1n[nH]c(=S)n(\N=C\c2ccccc2)c1=O,0.480058,diverse set
IMG26467,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ncccn2)C1=O,0.43837,diverse set
IMG26379,COc1ccccc1C1C2=C(Nc3ccccc3N1C(=O)C)CC(C)(C)CC2=O,-0.560176,diverse set
IMG26466,COc1c(Br)cc(/C=N\NC(=O)c2n[nH]c(C)c2)cc1OC,2.526002,diverse set
IMG26378,CC(=O)Nc1cccc(c1)c1nc2ccccc2[nH]1,-0.308748,diverse set
IMG26465,CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1ccc(O)cc1,1.631024,diverse set
IMG26377,COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)\C(=C\c2cccs2)\C1=O,-1.297524,diverse set
IMG26519,O=C1CC(C)(C)CC2=C1C(Nc1ccccc1N2)c1ccc(o1)c1cccc(c1)[N+](=O)[O-],-1.171158,diverse set
IMG26381,O=C(N/N=C/c1coc2ccccc2c1=O)c1ccncc1,-0.043642,diverse set
IMG26468,CC(=O)Oc1ccc(cc1)C1OCC2C(C)C=C(C)C1C2C,0.359555,diverse set
IMG26516,NC(=O)N/N=C/c1cn(nc1c1ccccc1)c1ccccc1,3.499145,diverse set
IMG26428,Cl.Cl.OCCN1CCN(CC1)CC(O)COc1ccc(cc1)C(C)C,-1.044793,diverse set
IMG26515,Fc1ccc(cc1)C1C(=C(O)C(=O)N1C)C(=O)c1ccc(Br)cc1,-1.437567,diverse set
IMG26427,CCOc1cccc(c1)N1C(=O)CC(N2CCN(C/C=C/c3ccccc3)CC2)C1=O,0.977051,diverse set
IMG26514,COc1cc(ccc1OC)/C(=N\NC(=O)c1[nH]nc(c1)c1ccccc1)\C,1.442127,diverse set
IMG26426,Fc1ccc(cc1)N1C(=O)CC(SC(=N)N/N=C(\C)/C=C\c2ccc(cc2)N(C)C)C1=O,1.010271,diverse set
IMG26618,O=C(N/N=C/c1cccnc1)CCC1C(=NNC1=O)C,-0.175869,diverse set
IMG26530,COC(=O)c1ccc(\C=N\N2CCN(CC2)c2ccc(Cl)cc2)cc1,-0.261198,diverse set
IMG26617,CCN1C(=O)/C(=N\NC(=O)c2ccccc2O)\c2ccccc12,0.099008,diverse set
IMG26662,Clc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,-0.577111,diverse set
IMG26574,Oc1ccccc1/C=N\N1CCN(CC1)C(c1ccccc1)c1ccccc1,2.17231,diverse set
IMG26661,O=C(c1ccccc1)C1=C(O)C(=O)N(c2cccnc2)C1c1ccccc1,-0.302234,diverse set
IMG26412,Clc1ccc(O)c(\C=N\NC(=O)c2[nH]nc(C)c2)c1,-0.092494,diverse set
IMG26499,[O-][N+](=O)c1ccc(cc1N1CCOCC1)N1CCNCC1,-0.341316,diverse set
IMG26413,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccccc2)C1=O,2.448489,diverse set
IMG26500,[O-][N+](=O)c1ccc(cc1N1CCCCC1)N1CCNCC1,-1.261698,diverse set
IMG26410,Fc1ccc(cc1)NS(=O)(=O)c1cccc(c1)S(=O)(=O)c1ccc(Br)cc1,0.003908,diverse set
IMG26411,Cl.Cl.OC(COC1CC(C)CCC1C(C)C)CN1CCN(CC1)c1ccc(F)cc1,0.492434,diverse set
IMG26498,Brc1ccc(cc1)S(=O)(=O)c1cccc(c1)S(=O)(=O)N,-0.736045,diverse set
IMG26414,NC(=O)C1CCN(CC1)C1CC(=O)N(C1=O)c1ccccc1F,0.42404,diverse set
IMG26501,COc1ccccc1\C=C1\SC(=S)N(CCCCCC(=O)O)C/1=O,0.160236,diverse set
IMG26689,COc1ccc(/C=N\NC(=O)c2[nH]nc(C)c2)cc1O,0.076861,diverse set
IMG26602,COc1cc(ccc1OC)C(=O)NCC1COc2ccccc2O1,-1.603015,diverse set
IMG26690,O=C(N/N=C/c1ccncc1)c1[nH]nc(c1)C12CC3CC(CC(C3)C2)C1,-1.504658,diverse set
IMG26603,Clc1ccccc1CN1CCN(/N=C\c2cccnc2)CC1,-1.802984,diverse set
IMG26691,COc1ccc(/C=N\NC(=O)c2[nH]nc(c2)C2CC2)cc1,0.284647,diverse set
IMG26604,Cc1cc(C(=O)N/N=C(\C)/c2ccccc2O)c(C)o1,0.343922,diverse set
IMG26692,OCCCN1C(=O)C(=C(C(=O)c2ccc(Br)cc2)C1c1ccccc1)O,-0.448141,diverse set
IMG26605,n1ccc(cc1)\C=N\N1CCN(CC1)c1ccccn1,2.010119,diverse set
IMG26693,O=C(N/N=C/c1ccccn1)CCc1c(C)n[nH]c1C,-0.574506,diverse set
IMG26606,Clc1ccc(cc1)N1CCN(CC1)/N=C\c1sccc1C,1.901992,diverse set
IMG26562,COc1ccc(/C=N\N2CCN(CC2)c2ccccn2)cc1,-0.399939,diverse set
IMG26558,O=C(N/N=C/c1ccccc1[N+](=O)[O-])COc1ccc(C)c(C)c1,0.597304,diverse set
IMG26646,O=C(N/N=C1\C(=O)Nc2ccccc/12)c1[nH]nc(c1)C12CC3CC(CC(C3)C2)C1,5.03116,diverse set
IMG26559,c1ccc(cc1)CN1CCN(/N=C/c2ccccn2)CC1,0.063834,diverse set
IMG26647,CCOc1ccc(cc1)c1n[nH]c(C(=O)N/N=C/c2ccccn2)c1C,1.150966,diverse set
IMG26560,CCc1ccc(cc1)CN(C)C(c1ccccc1)c1nnnn1c1ccccc1C,-0.79076,diverse set
IMG26648,Clc1ccc(cc1)C1N(c2ccccn2)C(=O)C(=C1C(=O)C)O,1.251928,diverse set
IMG26518,CCOc1cccc(c1)N1C(=O)CC(NCc2ccc3OCOc3c2)C1=O,-0.229281,diverse set
IMG26431,O=C(N/N=C\c1ccncc1)C1COc2cc3ccccc3cc2O1,-1.589987,diverse set
IMG26463,Cl.Cl.OCCN1CCN(CC1)CC(O)COc1cc(C)cc(C)c1,0.016936,diverse set
IMG26376,Cl.CC1NCCN(C1)c1c(Cl)cccc1[N+](=O)[O-],-0.843521,diverse set
IMG26464,CCCN1C(=O)\C(=N\NC(=O)c2[nH]nc(C)c2)/c2cc(Br)ccc12,1.076059,diverse set
IMG26386,O=C(N/N=C/c1ccc(cc1)N(C)C)COc1c(C)cccc1C,4.521791,diverse set
IMG26473,COC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1ccc(OC)c(Br)c1)C,-1.289707,diverse set
IMG26385,Cl.CC(O)CNCCNc1c(Cl)cccc1[N+](=O)[O-],-1.039582,diverse set
IMG26472,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCCCC2)C1=O,-0.329592,diverse set
IMG26384,O=C(NCC1CCCO1)\C=C/c1ccc(Cl)cc1Cl,0.295721,diverse set
IMG26471,OC(CNCc1ccco1)c1ccccc1,-0.430554,diverse set
IMG26383,COC(=O)C1=C(C)NC(=S)NC1c1ccc(C)cc1,-0.517186,diverse set
IMG26470,NNC(=O)c1cc(nc2ccccc12)c1ccccc1,-1.219359,diverse set
IMG26382,O=C(CN1CCN(CC1)c1ccc([N+](=O)[O-])c(c1)N1CCCC1)N1CCOCC1,0.016284,diverse set
IMG26469,Cl.OC(COc1cc(C)ccc1C(C)C)CN1CCCC(C)C1,-0.30484,diverse set
IMG26429,O=C(N/N=C/c1cccc2cccnc12)COc1ccc(Cl)cc1,-0.045596,diverse set
IMG26542,COC(=O)C1=C(C)NC(=O)NC1c1ccc(o1)c1ccccc1Cl,1.573703,diverse set
IMG26630,CSc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1CC,-1.334,diverse set
IMG26543,O=C(NCC1CCCO1)COc1ccc(Br)cc1,-0.105521,diverse set
IMG26631,O=C(N/N=C\c1cc2CCCCc2[nH]1)c1[nH]nc(c1)C(C)(C)C,-1.439522,diverse set
IMG26544,Oc1cccc(c1)C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2,-0.356949,diverse set
IMG26632,O=C(CSc1nc(C)cc(C)n1)N/N=C1/C(=O)Nc2ccccc\12,-0.025403,diverse set
IMG26545,CCOC(=O)CN1C(=O)\C(=N\NC(=O)c2cccc(F)c2)/c2ccccc12,0.349784,diverse set
IMG26633,Fc1ccc(cc1)C1N(C)C(=O)C(=C1C(=O)c1ccccc1)O,-0.604469,diverse set
IMG26546,O=C(N/N=C\c1ccncc1)c1cnccn1,-2.008165,diverse set
IMG26430,NC(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12,0.013027,diverse set
IMG26517,CCOC(=O)c1c(N)sc2CC(CC)CCc12,-1.963221,diverse set
IMG26665,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C\c1cccc(O)c1,2.603515,diverse set
IMG26578,O=C(N\N=C(\C)/c1ccccc1O)C1COc2cc3ccccc3cc2O1,-1.690298,diverse set
IMG26664,O=C(N/N=C/c1cc2CCCCc2[nH]1)c1n[nH]c2CCCc12,5.191397,diverse set
IMG26577,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc(F)cc1,-1.063031,diverse set
IMG26663,Fc1cccc(c1)C(=O)NNC(=O)C(=O)NC1CCCCC1,-1.373082,diverse set
IMG26576,COc1cccc(C2C3=C(Nc4ccccc4N2C(=O)c2ccccc2)CC(C)(C)CC3=O)c1OC,0.022146,diverse set
IMG26575,COc1cc(C(=O)N2CCCC2)c(cc1OC)[N+](=O)[O-],-2.467379,diverse set
IMG26666,Clc1ccc(cc1)C1N(C)C(=O)C(=C1C(=O)c1ccccc1)O,2.524699,diverse set
IMG26579,COc1ccc(OC)c(/C=N\N2CCN(CC2)Cc2ccccc2)c1,0.120503,diverse set
IMG26513,COc1ccc(OC)c(/C=N\NC(=O)COc2c(C)cccc2C)c1,1.689647,diverse set
IMG26370,Cc1ccc(cc1)c1nn(cc1/C=N\NC(=O)c1ccncc1)c1ccccc1,6.532562,diverse set
IMG26457,Clc1ccc(cc1)c1nnc(S)n1c1ccccc1C,0.265758,diverse set
IMG26368,O=C(N/N=C/c1c(C)n(C)c2ccccc12)c1ccncc1,0.680027,diverse set
IMG26455,CN1CCN(CC1)C1=NC(=O)/C(=C\c2ccc(O)cc2)\S1,1.431705,diverse set
IMG26369,COc1ccc(cc1)CN/C(=N\c1ccccc1)/SC1CC(=O)N(c2ccc(F)cc2)C1=O,-1.781489,diverse set
IMG26456,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCOCC2)C1=O,-2.656927,diverse set
IMG26366,COC(=O)c1ccc(cc1)\C=C1/C(=C(C)N(CC2CCCO2)C\1=O)C(=O)OC,-1.05782,diverse set
IMG26367,Fc1ccc(cc1)c1nn(cc1/C=N\NC(=O)c1ccncc1)c1ccccc1,1.264955,diverse set
IMG26454,Clc1ccc(cc1)n1c(C)cc(/C=C2\SC(=S)NC/2=O)c1C,4.872227,diverse set
IMG26638,Cc1nn(c2ccccc2)c(C)c1/C=N\NC(=O)c1[nH]nc(c1)C1CC1,0.74777,diverse set
IMG26551,Cc1ccc(\C=N\N2CCN(CC2)c2ccccn2)o1,0.556268,diverse set
IMG26635,COc1cc(ccc1OC)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,-0.182383,diverse set
IMG26548,COc1cc(/C=N\N2CCN(CC2)Cc2ccccc2)ccc1O,2.354041,diverse set
IMG26634,Clc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccncc1,0.065137,diverse set
IMG26547,O=C(N/N=C/c1c[nH]c2ccccc12)CSc1nnc(C)n1c1ccccc1,-0.113989,diverse set
IMG26637,COc1cc(ccc1OC)C1N(C)C(=O)C(=C1C(=O)C)O,-0.126365,diverse set
IMG26550,Fc1ccc(\C=N\N2CCN(CC2)Cc2ccccc2Cl)cc1,0.997895,diverse set
IMG26636,CCOc1ccc(cc1)c1n[nH]c(C(=O)N/N=C/c2cccnc2)c1C,0.939923,diverse set
IMG26549,Clc1ccccc1CN(C)C(c1ccccc1)c1nnnn1c1ccccc1C,-0.001303,diverse set
IMG26679,COC(=O)c1ccc(/C=N\NC(=O)c2n[nH]c3CCCCc23)cc1,-0.977051,diverse set
IMG26592,O=C1Nc2ccccc2\C/1=N\N1CCN(CC1)Cc1ccccc1,0.225373,diverse set
IMG26678,Cc1n[nH]c(c1)C(=O)N/N=C/c1c[nH]c2ccccc12,-0.562781,diverse set
IMG26591,COc1ccc(cc1)C(=O)NCC1COc2ccccc2O1,7.595593,diverse set
IMG26681,OC(=O)CC1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,-1.087783,diverse set
IMG26594,COc1c(cccc1OC)\C=N\N1CCN(CC1)c1ccccn1,2.704477,diverse set
IMG26680,O=C(N/N=C/c1ccc(cc1)N(C)C)c1[nH]nc(c1)C1CC1,-2.522745,diverse set
IMG26593,O=C1NN=C(C(=O)N/N=C/c2cccnc2)C1C,-1.129471,diverse set
IMG26682,O=C(N/N=C/c1cccnc1)CCc1c(C)n[nH]c1C,-1.214149,diverse set
IMG26607,Oc1ccc(/C=N\NC(=O)c2n[nH]c3CCCCc23)cc1,0.132228,diverse set
IMG26694,CCc1ccc(cc1)\C=C/C(=O)c1c(C)cc(C)[nH]c1=O,-1.675316,diverse set
IMG26695,NNC(=O)c1[nH]nc(c1)C12CC3CC(CC(C3)C2)C1,0.050807,diverse set
IMG26563,Clc1ccc(cc1)N1CCN(/N=C\c2ccccn2)CC1,-0.668954,diverse set
IMG26651,COc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)C1CC1)\C,0.250125,diverse set
IMG26400,Nc1ccc2nn(nc2c1)c1ccc(C)c(C)c1,1.818617,diverse set
IMG26487,O=C(CSc1nc2ccccc2[nH]1)Nc1cccc2ccccc12,-1.577611,diverse set
IMG26399,OCc1cn(nc1c1ccc(cc1)c1ccccc1)c1ccccc1,-0.003908,diverse set
IMG26402,Fc1ccccc1N1C(=O)CC(N2CCN(CC2)c2ccc(cc2)[N+](=O)[O-])C1=O,-0.560827,diverse set
IMG26489,CC(C)c1ccc(cc1)N1C(=O)c2ccc(cc2C1=O)C(=O)O,-1.269515,diverse set
IMG26401,O=C(N/N=C/c1sccc1C)/C(=C/c1ccc2OCOc2c1)\NC(=O)c1ccccc1,-0.100311,diverse set
IMG26488,S=C1NC(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)\N1,1.651867,diverse set
IMG26403,Nc1cccc(c1)c1nc2cc3ccccc3cc2[nH]1,4.084724,diverse set
IMG26490,N=C1N/C(=C\c2cc(I)cc(I)c2O)/C(=O)S1,-0.01433,diverse set
IMG26415,Cc1nnc2ccc(N/N=C/c3cccnc3)nn12,-0.016284,diverse set
IMG26502,Cl.Cl.OCCN1CCN(CC1)CC(O)COc1cc(C)ccc1C(C)C,-0.337408,diverse set
IMG26416,COc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12,-0.549754,diverse set
IMG26503,O=C(N/N=C/c1cccc2cccnc12)COc1ccc(F)cc1,-0.251428,diverse set
IMG26417,Cc1n[nH]c(=S)n(\N=C\c2cccs2)c1=O,0.930152,diverse set
IMG26504,Nc1ccc(c(C)c1)c1cc2ccccc2oc1=O,-1.130122,diverse set
IMG26418,[O-][N+](=O)c1ccc(cc1N1CCCC1)N1CCNCC1,-0.73865,diverse set
IMG26505,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2cccc(c2)C(F)(F)F)C1=O,-0.19541,diverse set
IMG26419,O=C(N/N=C/c1cn(nc1c1ccccc1)c1ccccc1)COc1ccccc1,-0.013027,diverse set
IMG26506,CCCc1cc(=O)oc2cc(OCc3ccc(cc3)C(=O)O)ccc12,-0.655275,diverse set
IMG26375,COc1nc(cc(n1)c1ccccc1)c1ccc(Cl)cc1,0.926244,diverse set
IMG26462,CCc1ccc(s1)c1nc2ccccc2c(c1)C(=O)O,2.284996,diverse set
IMG26371,CCOc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c2oc3CCCC(=O)c3c2c1,-1.244763,diverse set
IMG26458,[Cl-].C[n+]1c(c2cccnc2)n(C)c2ccccc12,-0.065137,diverse set
IMG26372,COCCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1Cl,-1.444733,diverse set
IMG26459,O=C(N/N=C\c1c(O)ccc2ccccc12)COc1c(C)cccc1C,-2.313656,diverse set
IMG26373,C#CCN1c2ccccc2\C(=N\NC(=O)c2ccc(C)nc2)/C1=O,-1.132076,diverse set
IMG26460,O=C(N/N=C(\C)/c1ccccc1O)c1[nH]nc(c1)c1ccccc1,-1.024601,diverse set
IMG26374,CCOc1ccc(cc1)S(=O)(=O)Nc1cc(Br)c2oc(C)c(C(=O)C)c2c1,-0.799879,diverse set
IMG26461,O=c1cnnc(N/N=C/c2ccccn2)[nH]1,0.243611,diverse set
IMG26395,O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(C)cc1C,-0.040385,diverse set
IMG26482,COc1ccc(cc1)N1C(=S)S/C(=C2/c3ccccc3N(CC)C\2=O)/C1=O,0.567341,diverse set
IMG26396,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)C(c2ccccc2)c2ccccc2)C1=O,-0.208438,diverse set
IMG26483,Oc1ccc(cc1)\C=C1\SC(=S)N(NC(=O)Cc2ccccc2)C/1=O,0.334803,diverse set
IMG26497,O=C(N/N=C\c1ccc(cc1)[N+](=O)[O-])COc1c(C)cccc1C,-0.204529,diverse set
IMG26496,COC(=O)c1ccc(cc1)C1CC(=O)NC(=C1C(=O)OC)C,-0.263152,diverse set
IMG26409,Clc1ccc(Cn2ccc(n2)C(=O)N/N=C/c2ccncc2)c(Cl)c1,-0.123108,diverse set
IMG26480,OCCNc1cc(ccc1[N+](=O)[O-])N1CCNCC1,-0.140695,diverse set
IMG26622,COc1cc(cc2C3C=CCC3C(Nc12)C(C)C)[N+](=O)[O-],-1.102113,diverse set
IMG26535,Oc1cccc(\C=N\NC(=O)c2cnccn2)c1,0.49569,diverse set
IMG26621,Brc1ccc2NC(=O)/C(=N\NC(=O)c3n[nH]c4CCCCc34)\c2c1,0.644202,diverse set
IMG26534,CCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O,5.18814,diverse set
IMG26620,O=C(N/N=C/c1ccccn1)c1[nH]nc(c1)C(C)(C)C,-0.603166,diverse set
IMG26533,C1CCC(CC1)Nc1ncnc2sc3CCCc3c12,-0.020844,diverse set
IMG26619,NC(=O)CSc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1CCc1ccccc1,-0.330895,diverse set
IMG26532,Cc1cc(N/N=C/c2ccncc2)nc2ccccc12,-0.436416,diverse set
IMG26531,c1ccc(cc1)n1ncc2CCc3c4ccccc4[nH]c3c12,-0.424691,diverse set
IMG26640,O=C(N/N=C/c1ccncc1)CCC1C(=NNC1=O)C,-1.795168,diverse set
IMG26552,Clc1ccc(cc1)N1CCN(/N=C\c2ccc(C)o2)CC1,-1.213497,diverse set
IMG26639,COc1ccc(c(OC)c1)C1N(C)C(=O)C(=C1C(=O)c1ccccc1)O,-0.019541,diverse set
IMG26684,Clc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccnc1,-0.088586,diverse set
IMG26596,Oc1ccc(/C=N\NC(=O)c2n[nH]c3CCCc23)cc1,0.326335,diverse set
IMG26683,COc1cc(OC)ccc1C1N(C)C(=O)C(=C1C(=O)C)O,0.686541,diverse set
IMG26453,COc1ccc(cc1)NC(=O)C1=C(C)NC(=S)NC1c1ccccc1Cl,0.237098,diverse set
IMG26452,OC(C(=O)N/N=C/c1cccc2cccnc12)c1ccccc1,-0.988775,diverse set
IMG26365,COc1ccc(cc1)N1C(=O)\C(=C\Nn2cnnc2)/c2ccccc2C1=O,-0.515231,diverse set
IMG26655,Brc1ccc(cc1)C1N(CC(=O)O)C(=O)C(=C1C(=O)C)O,-0.887162,diverse set
IMG26568,Clc1c(cccc1Cl)/C=N\N1CCN(CC1)Cc1ccccc1,0.043642,diverse set
IMG26653,COc1cc(/C=N\NC(=O)c2n[nH]c3CCCc23)ccc1O,-1.388715,diverse set
IMG26566,O=C(N/N=C/c1cccc2cccnc12)C(C)Oc1cccc2cccnc12,1.361357,diverse set
IMG26654,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccc(F)cc1,0.025403,diverse set
IMG26567,Clc1ccc2c(nc(CN3C(=O)c4ccccc4C3=O)oc2=O)c1,-0.099659,diverse set
IMG26564,CC(=C)Cn1c(S)nnc1c1ccc(cc1)C(C)(C)C,-1.21024,diverse set
IMG26652,Fc1cccc(c1)C(=O)N/N=C1\CCCc2cc(O)c(C)cc/12,-0.782943,diverse set
IMG26565,CCOC(=O)c1sc2ncn(\N=C\c3cccnc3)c(=O)c2c1C,0.278785,diverse set
IMG26671,Clc1cccc(Cl)c1/C=N\NC(=O)c1[nH]nc(c1)C1CC1,0.208438,diverse set
IMG26584,COc1cc(/C=N\N2CCN(CC2)c2ccccn2)ccc1O,-1.317065,diverse set
IMG26669,O=C(N/N=C/c1c(O)ccc2ccccc12)c1[nH]nc(c1)C1CC1,-2.100659,diverse set
IMG26582,COc1cc(OC)cc(c1)CN1CCN2CCCC2C1C1CCCCC1,-0.040385,diverse set
IMG26670,Cc1ccc(cc1)C(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,-1.165947,diverse set
IMG26583,Oc1ccccc1\C=N\N1CCN(CC1)Cc1ccccc1Cl,-0.041688,diverse set
IMG26667,Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccncc1,-0.140695,diverse set
IMG26580,O=C(NCC1COc2ccccc2O1)c1ccc(cc1)[N+](=O)[O-],3.848929,diverse set
IMG26668,O=C(N/N=C/c1ccncc1)c1n[nH]c2CCCCc12,3.780535,diverse set
IMG26581,COc1ccc(cc1)/C(=N/N1CCN(CC1)Cc1ccccc1)\C,0.814209,diverse set
IMG26645,Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccc(O)c1,-0.39082,diverse set
IMG26685,Cc1ccc(cc1)c1onc(n1)c1ccc(Cl)cc1,5.514475,diverse set
IMG26598,O=C1c2cc(ccc2C(=O)N1Cc1cccnc1)[N+](=O)[O-],-0.093797,diverse set
IMG26597,Brc1ccc(cc1)n1c(C)cc(/C=C2\SC(=S)NC/2=O)c1C,-1.249322,diverse set
IMG26687,Oc1ccc(/C=N\NC(=O)c2[nH]nc(c2)C23CC4CC(CC(C4)C3)C2)cc1,-1.514429,diverse set
IMG26600,CCOc1cccc(c1)N1C(=O)CC(N2CCN(CC2)C(c2ccccc2)c2ccccc2)C1=O,-1.639491,diverse set
IMG26686,O=C(N/N=C1/C(=O)Nc2ccccc\12)c1[nH]nc(c1)C(C)(C)C,-0.427297,diverse set
IMG26599,Fc1ccccc1N1C(=O)CC(N2CCN(CC2)Cc2ccccc2)C1=O,0.822025,diverse set
IMG26507,O=C(N/N=C/c1ccc2OCOc2c1)COc1c(C)cccc1C,-0.422086,diverse set
IMG26688,OCCCn1c(cn2c1nc1ccccc21)c1ccc(Cl)cc1,-1.426494,diverse set
IMG26601,Clc1cccc(Cl)c1/C=N\N1CCN(CC1)Cc1ccccc1,0.50481,diverse set
IMG26420,COc1c(/C=N\NC(=O)Cc2cccn2C)cc(Br)cc1Br,0.885208,diverse set
IMG26508,Cc1ccc(cc1)c1nn(cc1/C=N\NC(=O)C(O)c1ccccc1)c1ccccc1,5.806287,diverse set
IMG26561,CCN(CC)c1ccc(\C=N\N2CCN(CC2)Cc2ccccc2Cl)c(O)c1,0.041688,diverse set
IMG26405,COC(=O)C(C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1,1.77693,diverse set
IMG26492,O=C(N/N=C\c1scc(Br)c1)COc1cc(C)ccc1C,3.075756,diverse set
IMG26404,Brc1ccc(o1)C(=O)N/N=C/c1cn(nc1c1ccccc1)c1ccccc1,3.81115,diverse set
IMG26491,Clc1cc(Cl)c2nc(oc(=O)c2c1)c1ccccc1C,0.488525,diverse set
IMG26407,Brc1ccc(cc1)N1C(=O)CC(Sc2ccccc2C(=O)O)C1=O,-0.079467,diverse set
IMG26494,[Cl-].C[n+]1c(c2ccccc2O)n(C)c2ccccc12,-0.369977,diverse set
IMG26624,O=C(N/N=C/c1ccccn1)c1[nH]nc(c1)C12CC3CC(CC(C3)C2)C1,-0.346527,diverse set
IMG26493,O=C(CN1CCN(CC1)c1ccc(cc1Cl)[N+](=O)[O-])N1CCOCC1,-0.637689,diverse set
IMG26485,O=C1N(C(=O)C2C3C=CC(O3)C12)c1cccc(C)c1C,0.775127,diverse set
IMG26398,COc1ccc(cc1)c1nn(cc1/C=N\NC(=O)c1ccc(Br)o1)c1ccccc1,2.582671,diverse set
IMG26408,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCC(CC2)Cc2ccccc2)C1=O,-0.020844,diverse set
IMG26627,COc1cccc(/C=N\NC(=O)c2[nH]nc(c2)C2CC2)c1,2.251125,diverse set
IMG26540,COc1ccc(\C=N\N2CCN(CC2)c2ccccn2)c(OC)c1,-0.608377,diverse set
IMG26359,COC(=O)C1=C(C)NC(=C(C(=O)OC)C1c1ccc2OCOc2c1)C,-0.642899,diverse set
IMG26446,Oc1ccc(cc1)\C=C1\SC(=NC/1=O)N1CCN(CC1)c1ccccc1,-1.073453,diverse set
IMG26356,Brc1ccc2[nH]cc(/C=N\NC(=O)c3ccc4OCOc4c3)c2c1,-0.241006,diverse set
IMG26443,CCCCCCN1C(c2ccc(C)cc2)C(=C(O)C1=O)C(=O)C,2.199016,diverse set
IMG26355,O/N=C/c1cn(nc1c1cccc(Br)c1)c1ccccc1,0.104219,diverse set
IMG26358,Clc1ccc2c(=O)oc(nc2c1)c1ccc(cc1)[N+](=O)[O-],-0.61945,diverse set
IMG26445,C#CCN1C(=O)/C(=N\NC(=O)COc2cc(C)ccc2C)\c2ccccc12,5.508613,diverse set
IMG26444,O=C(N/N=C/c1c[nH]c2ccccc12)COc1ccc(C)c(C)c1,-0.574506,diverse set
IMG26441,COc1ccc(cc1)NC(=O)C1=C(C)NC(=S)NC1c1ccc(F)cc1,0.397334,diverse set
IMG26354,NC(=O)N/N=C/c1cn(nc1c1ccc(F)cc1)c1ccccc1,-0.296372,diverse set
IMG26442,O=C1Cc2ccccc2C(N1)c1cccc(Br)c1,-0.544543,diverse set
IMG26364,[O-][N+](=O)c1ccc(cc1NCc1ccccc1)N1CCCC1,-0.746467,diverse set
IMG26451,Oc1cc(\C=C2\SC(=S)NC/2=O)c(Br)cc1,0.945785,diverse set
IMG26361,Fc1ccc(cc1)C(=O)N/N=C/c1c(C)n(C)c2ccccc12,-0.949693,diverse set
IMG26360,Cc1nc2ccccc2nc1N/N=C/c1ccccc1O,-0.749724,diverse set
IMG26447,O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1cccnc1,-0.737348,diverse set
IMG26363,COc1ccc(/C=N\Nc2nc3ccccc3nc2C)cc1,3.03016,diverse set
IMG26450,COc1ccc(cc1)CN/C(=N\c1ccccc1)/SC1CC(=O)NC1=O,2.406151,diverse set
IMG26362,Cc1ccc(cc1)C(=O)N/N=C/c1cn(nc1c1ccc(F)cc1)c1ccccc1,-0.136787,diverse set
IMG26449,Fc1ccc(cc1)c1csc(N)n1,0.304188,diverse set
IMG26392,COc1ccc(cc1)C1N(OC2C1C(=O)N(c1ccc(C)cc1)C2=O)c1ccc(Cl)cc1,-0.379747,diverse set
IMG26479,COc1cc(Br)c(cc1OC)C1CC(=O)Nc2c1ccc1ccccc21,-1.977551,diverse set
IMG26388,COc1ccc(cc1)NC(=O)c1cn(nc1c1ccccc1)c1ccccc1,-2.467379,diverse set
IMG26389,COc1cccc(/C=N\NC(=O)c2ccn(n2)Cc2ccc(Cl)cc2Cl)c1OC,-0.978354,diverse set
IMG26476,[O-][N+](=O)c1ccc2O/C(=C\C3(O)CCCCC3)/C(N3CCOCC3)c2c1,-0.039082,diverse set
IMG26390,Brc1ccc2nc(oc(=O)c2c1)c1ccccc1Cl,0.937969,diverse set
IMG26477,O=C(OCCc1ccccc1)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccccc1F,0.022146,diverse set
IMG26391,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(C/C=C/c3ccccc3)CC2)C1=O,1.144452,diverse set
IMG26478,COc1cc(Cl)cc(\C=C2\SC(=S)NC/2=O)c1O,-0.731485,diverse set
IMG26625,CCOc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccnc1,0.108778,diverse set
IMG26538,CC(C)NC1CCCc2c1[nH]c1ccc(cc21)[N+](=O)[O-],0.001303,diverse set
IMG26626,CCOc1ccc(OCC)c(c1)S(=O)(=O)NCc1cccnc1,0.04299,diverse set
IMG26539,COC(=O)c1ccc(\C=N\N2CCN(CC2)Cc2ccccc2Cl)cc1,-0.16675,diverse set
IMG26425,Oc1ccc(cc1)\C=C1\SC(=S)N(c2ccc(C)c(C)c2)C/1=O,-1.217405,diverse set
IMG26512,CCOc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl,-0.814209,diverse set
IMG26424,O=C(N/N=C/c1ccc2OCOc2c1)CSc1nnc(C)n1c1ccccc1,1.140544,diverse set
IMG26511,COc1ccc(cc1F)/C(=N\NC(=N)SC1CC(=O)N(c2ccccc2)C1=O)\C,1.765857,diverse set
IMG26423,O=C(N/N=C/c1ccccn1)c1[nH]nc(c1)c1ccccc1,-1.56719,diverse set
IMG26510,COc1cccc(C2NC(=S)NC(=C2C(=O)Nc2ccc(Cl)cc2)C)c1OC,-0.148512,diverse set
IMG26422,Brc1ccc2[nH]cc(/C=N\NC(=O)c3ccncc3)c2c1,1.852488,diverse set
IMG26509,CCOC(=O)c1c(C)nc2sc3CCCCc3c2c1c1ccccc1,1.12426,diverse set
IMG26421,CCOc1ccc(cc1)N1C(=O)C2C(c3ccc(cc3)N(C)C)N(OC2C1=O)c1ccccc1C,2.864713,diverse set
IMG26536,CCOc1ccc(cc1)NC(=O)CC1Sc2ccccc2NC1=O,-1.111884,diverse set
IMG26406,O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)CSc1nnc(C)n1c1ccccc1,0.088586,diverse set
IMG26537,CN(C)c1ccc(\C=N/N2CCN(CC2)Cc2ccccc2)cc1,-0.311354,diverse set
IMG26486,O=C(Cc1ccccc1)Nc1cccc(c1)c1nc2ccccc2[nH]1,0.0,diverse set
IMG26495,S=C1NC(=C(C(=O)C)C(N1)c1ccccc1F)C,0.670908,diverse set
IMG26609,COc1ccc(/C=N\NC(=O)c2n[nH]c3CCCCc23)cc1O,3.514778,diverse set
IMG26522,COc1ccc(/C=C\C=N/n2c(SC)nnc2c2ccccc2)cc1,-0.2384,diverse set
IMG26610,O=C1Nc2ccccc2\C/1=N\NC(=O)c1n[nH]c2CCCCc12,2.594396,diverse set
IMG26523,NC(=O)COc1ccc2c(cc(=O)oc2c1C)c1ccccc1,-0.532167,diverse set
IMG26520,COc1cc(C(=O)NCC2CCCO2)c(cc1OC)[N+](=O)[O-],1.692252,diverse set
IMG26608,CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc(C)c1C,-1.715701,diverse set
IMG26521,Fc1ccccc1/C=N\Nc1nncc(=O)[nH]1,-0.487223,diverse set
IMG26611,CCN(CC)c1ccc(cc1)C1C(C(=O)OC)C(=O)CC(C)(O)C1C(=O)OC,0.01433,diverse set
IMG26524,COc1cccc(\C=N\n2c(C)nnc2C)c1OC,-0.055366,diverse set
IMG26644,O=C(OCCc1ccccc1)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,-1.560676,diverse set
IMG26557,Fc1cccc(Cl)c1/C=N\N1CCN(CC1)Cc1ccccc1,-1.296872,diverse set
IMG26641,Cn1c(=S)[nH]c2c3ccccc3CC(C)(C)c2c1=O,-0.622707,diverse set
IMG26554,S=C1NC(=O)/C(=C\c2ccc(C(C)C)c(c2)[N+](=O)[O-])\N1,0.439022,diverse set
IMG26553,CCCCn1c(nc2ccccc12)C(C)O,-0.049504,diverse set
IMG26643,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccco1,-0.64811,diverse set
IMG26556,O=C1\C(=C\NCC2CCCO2)/C(=NN1c1ccc(cc1)[N+](=O)[O-])c1ccccc1,-0.939923,diverse set
IMG26642,O=C(N/N=C/c1cc2CCCCc2[nH]1)c1[nH]nc(c1)c1ccccc1,-1.561979,diverse set
IMG26555,CC(=O)Oc1ccc2c(c1)nc(oc2=O)c1ccccc1C,0.020844,diverse set
IMG26615,COc1ccc(cc1)C1N(C)C(=O)C(=C1C(=O)c1ccc(C)cc1)O,0.825934,diverse set
IMG26528,OC(=O)COc1ccccc1\C=N\N1CCN(CC1)Cc1ccccc1Cl,-0.384307,diverse set
IMG26614,CCOc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1ccc(O)cc1,-0.108778,diverse set
IMG26527,CC1CCC(CC1)NC1CCCc2c1[nH]c1ccc(cc21)[N+](=O)[O-],0.117246,diverse set
IMG26613,COc1ccc(/C=N\NC(=O)c2[nH]nc(c2)C23CC4CC(CC(C4)C3)C2)cc1O,2.103916,diverse set
IMG26526,COc1ccc(/C=N\N2CCN(CC2)Cc2ccccc2)c(OC)c1,2.30584,diverse set
IMG26612,COC(=O)c1ccc(/C=N\NC(=O)c2[nH]nc(c2)C23CC4CC(CC(C4)C3)C2)cc1,1.851186,diverse set
IMG26525,CCOc1cccc(c1)C(=O)Nc1ccc(cc1)c1nc2ccccc2[nH]1,-0.66244,diverse set
IMG26616,Oc1cccc(/C=N\NC(=O)c2[nH]nc(c2)C2CC2)c1,-0.801182,diverse set
IMG26529,Fc1ccc(\C=N\N2CCN(CC2)c2ccccn2)cc1,3.176067,diverse set
IMG26585,Oc1ccc(/C=N\NC(=O)c2[nH]nc(c2)C(C)(C)C)cc1,-0.585579,diverse set
IMG26672,Fc1ccc(cc1)\C=C/C(=O)c1c(C)cc(C)[nH]c1=O,-1.892873,diverse set
IMG26673,Clc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccc(O)c1,0.0,diverse set
IMG26660,COC(=O)c1ccc(/C=N\NC(=O)c2[nH]nc(c2)C2CC2)cc1,-1.369174,diverse set
IMG26573,c1ccc(nc1)/C=N\N1CCN(CC1)c1ccccn1,0.607074,diverse set
IMG26659,Fc1cc(C(=O)C)c(C)cc1N1CCN(CC1)C(=O)c1cccc(F)c1F,-1.076059,diverse set
IMG26572,COc1ccc(\C=N\N2CCN(CC2)Cc2ccccc2Cl)c(OC)c1,0.214951,diverse set
IMG26658,Oc1ccc(/C=N\NC(=O)c2[nH]nc(c2)c2ccc3ccccc3c2)cc1,0.82398,diverse set
IMG26571,Fc1ccc(cc1)CN(C)C(c1ccccc1)c1nnnn1c1ccccc1C,1.717004,diverse set
IMG26657,O=C(N/N=C/c1ccncc1)c1n[nH]c2CCCc12,-1.132076,diverse set
IMG26570,COc1ccccc1/C=N\N1CCN(CC1)Cc1ccccc1,-0.096402,diverse set
IMG26656,Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1cccnc1,-0.384307,diverse set
IMG26569,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccc(F)cc2)C1=O,-0.063183,diverse set
IMG26397,O=C1CC(C)(C)CC2=C1C(Nc1ccccc1N2)c1c(Cl)cccc1Cl,-0.483314,diverse set
IMG26484,OC(=O)CCCCCN1C(=S)S/C(=C\c2cccc3ccccc23)/C1=O,0.208438,diverse set
IMG26541,COc1ccc(\C=N\N2CCN(CC2)c2ccc(Cl)cc2)c(OC)c1,0.123108,diverse set
IMG26628,O=C(N1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-])c1ccc(F)c(F)c1,-0.016936,diverse set
IMG26629,O=C(N/N=C/c1ccccn1)CCC1C(=NNC1=O)C,-0.291813,diverse set
IMG26393,OCCN1CCN(CC1)c1ccc([N+](=O)[O-])c(NCc2ccccc2)c1,0.513929,diverse set
IMG26394,CCOC(=O)C1=C(CCC)NC(=O)NC1c1ccccc1OC,-1.186791,diverse set
IMG26481,COc1ccc(cc1)NC1CC(=O)N(c2ccc(cc2)N2CCOCC2)C1=O,-1.888965,diverse set
IMG26677,O=C(N/N=C/c1sc2ccccc2c1O)CSc1nc2ccccc2n1C,0.101613,diverse set
IMG26590,Oc1cccc(\C=N/N2CCN(CC2)Cc2ccccc2)c1,-2.135833,diverse set
IMG26586,O=C(NCCCn1cncc1)\C=C/c1ccc(Cl)cc1Cl,1.946285,diverse set
IMG26674,CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(Cl)c(Cl)c2)/C1=O,0.039082,diverse set
IMG26675,O=C(N/N=C/c1ccccn1)c1n[nH]c2CCCCc12,9.271561,diverse set
IMG26588,NNc1nc(nc2ccccc12)c1ccc(Br)cc1,2.850383,diverse set
IMG26676,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C\c1ccccn1,-1.153571,diverse set
IMG26589,OCCN1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F,-0.945134,diverse set
IMG26351,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)Cc2ccccc2)C1=O,-0.084678,diverse set
IMG26438,S=C1NC(=O)/C(=C\c2sccc2C)\S1,-0.644202,diverse set
IMG26352,COc1ccc(cc1)c1nc2cc(Cl)ccc2o1,3.08227,diverse set
IMG26439,COc1ccc(cc1)C(=O)N/N=C/c1c[nH]c2ccc(Br)cc12,-0.04299,diverse set
IMG26349,OC(=O)C(C)Oc1ccc2c(oc(=O)c3CCCCc23)c1C,-0.197364,diverse set
IMG26436,Cl.Cl.COc1ccc(OCC(O)CN2CCN(CC2)Cc2ccccc2)cc1,0.482012,diverse set
IMG26350,CN(C)c1ccc(cc1)C1C(=C(C)NC2=C1C(=O)CCC2)C(=O)OCCOc1ccccc1,-0.063834,diverse set
IMG26437,COCCCN/C=C1/C(=NN(c2ccc(cc2)[N+](=O)[O-])C\1=O)c1ccccc1,0.734742,diverse set
IMG26353,CC(=O)Nc1cccc(c1)c1nc2ccccc2o1,-0.527607,diverse set
IMG26440,O=C(N/N=C/c1ccc(F)cc1)CSc1[nH]ncn1,-0.669606,diverse set
IMG26344,Fc1cc([N+](=O)[O-])c(C)cc1N1CCN(CC1)C(=O)c1ccccc1,1.490328,diverse set
IMG26345,[O-][N+](=O)c1ccc(cc1NCc1ccccc1)N1CCOCC1,-0.022146,diverse set
IMG26432,CCCCCCN1C(c2ccc(Br)cc2)C(=C(O)C1=O)C(=O)C,2.084375,diverse set
IMG26346,COC(=O)c1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccccn2)C1=O,-0.106824,diverse set
IMG26433,O=C(N/N=C/c1sccc1C)/C(=C/c1cccs1)\NC(=O)c1ccccc1,-0.022146,diverse set
IMG26347,CCOc1ccc(cc1)NC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1,0.099659,diverse set
IMG26434,NC(=O)COc1ccc2c(oc(=O)c3CCCCc23)c1C,-0.942528,diverse set
IMG26348,O=C1c2ccc(cc2C(=O)N1c1ccccc1I)c1nc2ccccc2c(=O)o1,-0.42404,diverse set
IMG26435,Clc1ccc(cc1)Cn1ccc(n1)C(=O)N/N=C/c1c[nH]c2ccccc12,0.979656,diverse set
IMG26827,Fc1ccc(cc1)C(=O)c1c(C)oc2ccc(O)cc12,-0.494913,diverse set
IMG26826,Ic1ccc(cc1)c1cc2nc(C)c(C)c(O)n2n1,1.206478,diverse set
IMG26739,Clc1ccc(cc1)C1N(CC(=O)O)C(=O)C(=C1C(=O)C)O,0.197257,diverse set
IMG26732,Fc1cc(ccc1N1CCN(CC1)C(=O)c1cc(F)c(F)cc1Br)[N+](=O)[O-],-0.006347,diverse set
IMG26819,CN1C(c2ccc(cc2)N(C)C)C(=C(O)C1=O)C(=O)C,1.874146,diverse set
IMG26731,CC(=O)C1C(=O)CC(C)(O)C(C(=O)C)C1c1ccccc1F,-0.746689,diverse set
IMG26818,O=C(CCN1CCOCC1)c1ccc2OCCOc2c1,-0.039424,diverse set
IMG26730,CCOc1cccc(/C=N\N2CCN(CC2)Cc2ccccc2)c1O,-2.187087,diverse set
IMG26817,COC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)n1nc(C)cc1C,-1.066483,diverse set
IMG26729,COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)\C/1=C\c1cccc(Cl)c1,1.918732,diverse set
IMG26871,O=C(N/N=C/c1ccccc1)c1n[nH]cc1,0.72072,diverse set
IMG26733,Fc1cc([N+](=O)[O-])c(C)cc1N1CCN(CC1)C(=O)c1cccc(F)c1F,0.222656,diverse set
IMG26820,O=C(NNC(=O)c1ccco1)C(C)C,-1.671302,diverse set
IMG26868,CCCCN1C(=O)C2C(C1=O)C1C=CC2C2C1C1C(=O)N(CCCC)C(=O)C21,1.482475,diverse set
IMG26780,CCc1ccc(cc1)c1onc(n1)c1ccccc1Cl,0.425382,diverse set
IMG26867,OCCCN1C(c2ccc(OC)cc2)C(=C(O)C1=O)C(=O)c1ccccc1,0.001358,diverse set
IMG26779,Fc1cc(c(C)cc1N1CCCCC1)C(=O)c1ccccc1,-1.672018,diverse set
IMG26866,Clc1ccc(cc1)c1nnc(S)n1/N=C/c1c(F)cccc1Cl,-1.685736,diverse set
IMG26778,CC(=O)c1ccc(N2CCN(CC2)C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])c(F)c1,-1.531271,diverse set
IMG26961,S=C(Nc1cccc(c2nc3cc(Cl)ccc3o2)c1C)NC(=O)c1cccs1,-0.596235,diverse set
IMG26881,CC(=O)Nc1ccc(cc1)Oc1ccc2c(c1)C(=O)N(c1ccc(C)c(Cl)c1)C2=O,-0.20077,diverse set
IMG26960,Cc1ccc(cc1)N1C(=O)CC(C1=O)c1c[nH]c2ccccc12,-0.37837,diverse set
IMG27001,O=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1,0.037052,diverse set
IMG26921,Cc1ccc2nc(cc(C(=O)O)c2c1)c1cccc(c1)[N+](=O)[O-],1.619337,diverse set
IMG27000,S=C(NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc(cc1C)[N+](=O)[O-],0.106565,diverse set
IMG26764,Cl.OC(Cn1c(=N)n(C)c2ccccc12)c1cccc2ccccc12,0.001883,diverse set
IMG26851,OC(=O)CCCN1C(c2ccccc2)C(=C(O)C1=O)C(=O)c1ccccc1,-0.032615,diverse set
IMG26765,Fc1ccc(cc1)C1N(CC(=O)O)C(=O)C(=C1C(=O)C)O,-0.741301,diverse set
IMG26852,OCCN1C(c2ccccc2)C(=C(O)C1=O)C(=O)C,-0.344333,diverse set
IMG26762,COc1ccc2oc(/C=C\N(C)C)c(C(=O)c3ccc(Cl)cc3)c2c1,1.035426,diverse set
IMG26763,CCOC(=O)c1ccc(cc1)N1C(=O)C(=C(C(=O)C)C1c1ccc(Br)cc1)O,-0.251694,diverse set
IMG26850,Nc1ncnc2sc3CCCCCc3c12,-1.208027,diverse set
IMG26766,O=C(c1ccccc1)C1=C(O)C(=O)OC1c1ccccc1,0.822875,diverse set
IMG26853,c1ccc(cc1)c1noc(n1)C12CC3CC(CC(C3)C2)C1,2.044321,diverse set
IMG27025,CCOc1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)C(C)(C)C,-0.691029,diverse set
IMG26946,CCOC(=O)c1ccc(cc1)\N=C1\SC(CC(=O)N\1C)C(=O)O,2.21387,diverse set
IMG27026,Clc1ccc(cc1)OC(C)(C)C(=O)Nc1ncccn1,-0.759293,diverse set
IMG26947,CCc1ccc(OCCOc2ccc(OC)cc2)cc1,1.034656,diverse set
IMG27027,S=C(Nc1cccc(c1)[N+](=O)[O-])NC(=O)c1cc(I)ccc1Cl,0.482743,diverse set
IMG26948,O=C(Nc1ccccc1C)C1CCCCC1,0.610062,diverse set
IMG27028,Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1cscc1,0.035277,diverse set
IMG26949,OC(=O)C(=O)c1c(C)cc2ccccn12,-0.308123,diverse set
IMG27029,S=C(NCCc1c[nH]c2ccccc12)Nc1cccc(C)c1,-1.287346,diverse set
IMG26950,Clc1cccc(c1)C(=O)NCCc1nc2ccccc2[nH]1,-0.325191,diverse set
IMG26989,Cl.CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(F)c(F)c2)C1,1.349679,diverse set
IMG26910,CCOC(=O)c1ccc(cc1)N1C(=O)CC(N2CCC(O)CC2)C1=O,-1.396981,diverse set
IMG26906,Br.Cc1nc2sccn2c1c1csc(Nc2ncccn2)n1,1.438786,diverse set
IMG26986,CCOc1ccc(cc1Br)C(=O)NC(=S)Nc1ccc(Cl)c(c1)[N+](=O)[O-],0.097501,diverse set
IMG26907,O=C(NCCSCc1ccccc1)\C=C/c1ccccc1,0.111219,diverse set
IMG26987,O=C(CCN1C(=S)S/C(=C/c2ccccc2Cl)/C1=O)Nc1cccnc1,-1.330809,diverse set
IMG26908,CSc1ccc(cc1)S(=O)(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O,-0.313375,diverse set
IMG26988,Fc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1CCCCCC1.OC(=O)C(=O)O,-0.146397,diverse set
IMG26870,CC(C)OCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cccc(Cl)c1Cl,-1.880113,diverse set
IMG26783,Clc1ccc(c(Cl)c1)n1nc(C)c2ccccc2c1=O,-1.850867,diverse set
IMG26815,Ic1ccc(cc1)c1nn2c(O)cc(C)nc2c1,3.537852,diverse set
IMG26728,Br.OC(=O)Cn1c(=N)n(Cc2ccccc2Cl)c2ccccc12,-0.141715,diverse set
IMG26816,Clc1cccc(c1)c1ccc(\C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C/2=O)o1,0.797993,diverse set
IMG26738,CC(=O)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1,1.241547,diverse set
IMG26825,Cc1ccc(cc1)c1nc2c(cnn2c(c1)C(F)(F)F)C(=O)N1CCCCC1C,0.872803,diverse set
IMG26737,O=C(N/N=C/c1cccc(O)c1)CCc1c(C)n[nH]c1C,-0.81832,diverse set
IMG26824,COc1ccc(OC)c(c1)N1C(=O)CC(C(C)c2ccccc2)C1=O,-0.178215,diverse set
IMG26736,CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2OCCOc2c1,-0.641898,diverse set
IMG26823,Clc1ccc(cc1)c1onc(n1)c1ccccc1Cl,1.456072,diverse set
IMG26735,Cl.CC(C)COc1ccc(cc1)C(N)CC(=O)O,-1.404125,diverse set
IMG26822,c1csc(c1)c1nc2ccccc2[nH]1,1.400856,diverse set
IMG26734,Fc1cccc(c1)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,-0.669968,diverse set
IMG26821,OC(=O)c1ccc(cc1)N1C(=O)C(=C(C1c1ccccc1)C(=O)c1ccccc1)O,-0.014406,diverse set
IMG26781,O=C(c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)C1c1ccccc1F,0.100607,diverse set
IMG26892,OC(=O)C1CC(=O)N(C)\C(=N/c2cccc(F)c2)\S1,-0.71267,diverse set
IMG26972,CCN1C(=S)S/C(=C/c2c(Cl)ccc([N+](=O)[O-])c2Cl)/C1=O,-0.938649,diverse set
IMG26893,c1ccc(cc1)Nc1ncnc2c1oc1ccccc21,0.134318,diverse set
IMG26973,COc1ccc(cc1)NC(=O)\C=C/c1cc(Br)ccc1OC,-0.211899,diverse set
IMG26894,CCc1sc2ncnc(Nc3ccc(Cl)cc3)c2c1,0.874659,diverse set
IMG26974,S=C(Nc1ccc(C)c(C)c1)NC(=O)c1cccc(C)c1,4.105338,diverse set
IMG26895,CCOC(=O)c1cc(oc1C)C(=O)C,-2.160094,diverse set
IMG26782,Fc1cc(ccc1N1CCN(CC1)C(=O)c1c(Cl)c(C)cc(F)c1F)C(=O)C,-1.548339,diverse set
IMG26869,Clc1cccc(c1)c1csc(n1)n1nc(C)cc1C,1.79173,diverse set
IMG27003,CCOc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccccc2F)C1=O,-0.473399,diverse set
IMG26924,O=C1CC(NCCc2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1,-0.128604,diverse set
IMG27002,S=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1Cl,1.915255,diverse set
IMG26923,OC(=O)Cc1coc2cc(C)ccc12,-0.720593,diverse set
IMG26922,COc1ccc(cc1)C(=O)N1N=C2CC(C)(C)OCC2C1c1ccccc1,-2.457696,diverse set
IMG27004,COC(=O)c1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)C(C)(C)C,1.173492,diverse set
IMG26925,Cc1ccc2NC3=C(C(=O)CC(C)(C)C3)C(Nc2c1)c1ccccc1Cl,9.594963,diverse set
IMG26865,Clc1ccc(cc1)C1C(=C(O)C(=O)N1C)C(=O)c1ccc(Br)cc1,0.014406,diverse set
IMG26722,Clc1cccc(c1)\C=C(\C)/C(=O)c1c(C)cc(C)[nH]c1=O,-1.599843,diverse set
IMG26809,Cc1oc2c(c1)c(C)nc1c(C)cccc21,0.808424,diverse set
IMG26720,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C2)c2ccc(Cl)cc2)C1c1ccc(OC)cc1OC,-1.234014,diverse set
IMG26807,O=C(N1CCN(CC1)c1ccc(cc1F)[N+](=O)[O-])c1ccc(Cl)c(Cl)c1,-0.675102,diverse set
IMG26721,COc1ccc(cc1)C1C(=C(O)C(=O)N1c1ccccc1)C(=O)c1ccc(C)cc1,-0.493672,diverse set
IMG26808,Fc1cc(ccc1N1CCN(CC1)C(=O)c1ccccc1)C(=O)C,0.645058,diverse set
IMG26718,Cc1ccc(cc1)n1c(S)nc2sc3CN(CCc3c2c1=O)Cc1ccccc1,-0.348824,diverse set
IMG26719,O=Cc1ccc2noc(c3ccc(Cl)cc3)c2c1,-0.745828,diverse set
IMG26806,Cc1ccc2c(occ(C(=O)c3cccc(F)c3)c2=O)c1,0.374775,diverse set
IMG26979,O=C(CCN1CCN(CC1)c1ccccc1F)Nc1ccc(F)c(F)c1,-0.026422,diverse set
IMG26900,COc1cc(ccc1OC)C(=O)NCCc1nc2ccccc2[nH]1,-1.437908,diverse set
IMG26976,COc1cc(C)ccc1OCCOc1cccc(Cl)c1,0.056574,diverse set
IMG26897,COc1cc(C)ccc1OCCOc1ccccc1C,0.515349,diverse set
IMG26975,CCOc1cccc(OCCOc2cccc(C)c2)c1,-0.023515,diverse set
IMG26896,CC1C\C(=N\NC(=O)c2cccc(F)c2)\c2ccc(O)cc2C1,-0.530724,diverse set
IMG26978,Fc1ccc(cc1)NC(=S)NC(=O)c1cccc(C)c1,4.856663,diverse set
IMG26899,O=C(NC1CCCC1)Cc1cccs1,0.952801,diverse set
IMG26977,CC(C)CC(=O)NC(=S)Nc1cccc(C)c1,2.633783,diverse set
IMG26898,O=C(COc1ccc(C)c(C)c1)Nc1cccc(c1)C(F)(F)F,0.090755,diverse set
IMG27016,OC(COc1ccc(C)cc1)CN1CCN(CC1)c1ccccc1,-1.405148,diverse set
IMG26937,C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1,0.388801,diverse set
IMG27015,O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(F)c(F)c1,-0.595122,diverse set
IMG26936,COc1ccc2nc(C)c(CC=C(Cl)Cl)c(O)c2c1,-0.657273,diverse set
IMG27018,COC(=O)c1ccc(cc1)NC(=S)NC(=O)c1ccccc1OC,-0.017168,diverse set
IMG26939,O=S(=O)(NCc1ccccn1)c1cccs1,-0.360568,diverse set
IMG27017,CCCC(=O)NC(=S)Nc1cccc(Cl)c1Cl,-0.608169,diverse set
IMG26938,Brc1ccc(cc1)OCC(=O)NC1CCS(=O)(=O)C1,0.260912,diverse set
IMG27019,Cc1cccc(c1)NC(=S)N1CCN(CC1)c1ccccc1,1.03385,diverse set
IMG26951,C=CCn1c(CCC)nc2ccccc12,-0.182661,diverse set
IMG27030,CCCC(=O)NC(=S)Nc1ccc(CC)cc1,-0.063555,diverse set
IMG27031,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,-0.874831,diverse set
IMG26911,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(C3=O)c2cc(C)ccc2C)c1,0.080723,diverse set
IMG26991,CCOC(=O)C1CCN(CCC(=O)Nc2cccc(Cl)c2)CC1,0.575373,diverse set
IMG26752,COc1ccc(cc1)c1n[nH]c(c1)C(=O)N/N=C/c1c(C)nn(c2ccccc2)c1C,1.228065,diverse set
IMG26839,Clc1ccc(c2ccc(o2)C(=O)Nc2ccc(cc2)NC(=O)c2ccco2)c(Cl)c1,-0.618383,diverse set
IMG26751,NC(=O)CSc1nc2c3ccccc3CC3(CCCCC3)c2c(=O)n1Cc1ccc(C)cc1,-1.638687,diverse set
IMG26754,Cc1[nH]nc(C)c1c1cccc(c1)[N+](=O)[O-],1.628573,diverse set
IMG26841,Fc1ccc(cc1)C1C(=C(O)C(=O)N1c1ccccc1)C(=O)c1ccccc1,-0.199747,diverse set
IMG26753,COc1cc(ccc1OC)C1N(c2ccc(Br)cc2)C(=O)C(=C1C(=O)C)O,-0.001883,diverse set
IMG26840,Fc1ccc(cc1)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,-0.333087,diverse set
IMG26755,Cc1ccc(cc1)c1cc(N)n2nc(cc2n1)c1ccccc1,0.819108,diverse set
IMG26842,CCOC(=O)c1ccc2nc(C)c(C\C=C(\C)/Cl)c(O)c2c1,-1.816613,diverse set
IMG26965,Clc1ccc(cc1)S(=O)(=O)N1CCCC1C(=O)Nc1ccc(I)cc1,2.898516,diverse set
IMG26767,Cl.CCCn1c(=N)n(CC(O)c2ccc(Cl)cc2)c2ccccc12,0.523662,diverse set
IMG26854,O=C1CC(C)(C)CC2=C1C(c1ccc(s1)[N+](=O)[O-])N(C(=O)Cc1ccccc1)c1ccccc1N2,0.289108,diverse set
IMG26768,Cl.CCCCn1c(=N)n(CC(O)c2ccc(OC)cc2)c2ccccc12,-1.10061,diverse set
IMG26855,Sc1nnc(c2ccccc2)n1/N=C/c1cccc(Cl)c1Cl,2.297781,diverse set
IMG26769,OCCCN1C(c2ccc(Cl)cc2)C(=C(O)C1=O)C(=O)c1ccccc1,-0.486737,diverse set
IMG26856,Fc1cc(C(=O)C)c(C)cc1N1CCN(CC1)C(=O)c1cc(F)c(F)cc1Br,-1.207465,diverse set
IMG26770,Cc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C)C1c1ccc(cc1)N(C)C,0.226957,diverse set
IMG26857,Cc1ccc(cc1)NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1O,-0.468111,diverse set
IMG26771,COc1ccc(c(OC)c1)C1N(C)C(=O)C(=C1C(=O)c1ccc(Br)cc1)O,1.693414,diverse set
IMG26858,COC(=O)c1cc(C(=O)OC)c(=O)[nH]c1C,-1.048971,diverse set
IMG26727,Fc1cc(c(Cl)cc1N1CCCCC1)C(=O)c1ccccc1,-0.432598,diverse set
IMG26814,Fc1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccncc1,0.830535,diverse set
IMG26723,Fc1cc(C(=O)C)c(C)cc1N1CCN(CC1)C(=O)c1cc(ccc1F)[N+](=O)[O-],0.029527,diverse set
IMG26810,COC(=O)c1ccc(/C=N\NC(=O)c2[nH]nc(C)c2)cc1,0.388384,diverse set
IMG26724,OCCNC(=S)Nc1ccc(C)cc1,-0.111219,diverse set
IMG26811,CSc1ccc(cc1)C1CC(=O)Nc2c1ccc1ccccc21,0.320121,diverse set
IMG26725,CCOC(=O)c1c(NC(=O)c2ccc3OCCOc3c2)sc2CCCCc12,-0.090755,diverse set
IMG26812,Clc1ccc(cc1)C(=O)C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1,-0.514779,diverse set
IMG26726,OCCCN1C(c2ccccc2)C(=C(O)C1=O)C(=O)C,0.029527,diverse set
IMG26813,COc1ccc(cc1)C(=O)NCC1OCCc2ccccc12,-1.407303,diverse set
IMG26747,CCOC(=O)c1c(sc(C(=O)N2CCCCCC2)c1C)NC(=O)c1ccccc1F,-1.074153,diverse set
IMG26834,COc1cccc(c1)C1C(C(=O)OC)C(=O)CC(C)(O)C1C(=O)OC,-0.014651,diverse set
IMG26748,O=C(OCCc1ccccc1)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,-0.212107,diverse set
IMG26835,CCN(CC)C(=O)CSc1nc(C)cc(C)n1,0.279646,diverse set
IMG26849,Oc1cncc(c1)Cc1ccc(C)c(c1)S(=O)(=O)O,0.398245,diverse set
IMG26848,Oc1nc2ccc(C)cc2c(n1)c1ccccc1,0.0227,diverse set
IMG26761,Cl.OC(=O)CC(N)c1ccc(F)cc1,-2.321694,diverse set
IMG26832,COc1ccc(cc1)C1N(c2ccc(cc2)C(=O)C)C(=O)C(=C1C(=O)c1ccc(Cl)cc1)O,0.591808,diverse set
IMG26964,S=C(Nc1ccc(Cl)c(c1)[N+](=O)[O-])NC(=O)c1ccc(cc1)C(C)(C)C,-0.686964,diverse set
IMG26885,Fc1cccc(c1)c1nnc(SCc2ccc3OCOc3c2)n1c1ccccc1,-1.314999,diverse set
IMG26963,Nc1ccc(cc1)NC(=O)c1cccs1,-0.553624,diverse set
IMG26884,O=C1CC(N2CCN(CC2)Cc2ccccc2)C(=O)N1c1ccc(C)c(Cl)c1,-0.802239,diverse set
IMG26962,S=C(NC(=O)c1oc2ccccc2c1)Nc1cc(ccc1Cl)c1oc2ccccc2n1,2.873498,diverse set
IMG26883,CN(C)c1ccc(cc1)Nc1scc(n1)c1ccccc1,1.424471,diverse set
IMG26882,Br.Nc1nc(C)c(s1)c1csc(Nc2ncccn2)n1,0.725836,diverse set
IMG26981,S=C(Nc1cccc(c1)C(F)(F)F)NC(=O)c1oc2ccccc2c1C,-1.097432,diverse set
IMG26901,CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)c1,-1.740435,diverse set
IMG26980,CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F,1.197369,diverse set
IMG27021,Cc1cccc(c1)C(=O)NC(=S)Nc1c(C)cccc1C,-0.185513,diverse set
IMG26941,Cc1cccc(OCC(=O)N2CCN(CC2)C(=O)c2ccc(cc2)[N+](=O)[O-])c1,0.65501,diverse set
IMG27020,COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(cc1)c1ccccc1,-0.412705,diverse set
IMG26805,S=C1S/C(=C\c2sccc2C)/C(=O)N1C1CCS(=O)(=O)C1,-0.896236,diverse set
IMG26804,O=C1NC(SC1C)c1ccccc1Cl,-0.975076,diverse set
IMG26717,[O-][N+](=O)c1cccc(c1)c1c(C)nn(c2cccc(c2)C(=O)O)c1C,-0.055714,diverse set
IMG26994,S=C(NC(=O)c1cccc(C)c1)Nc1ccccc1Cl,-0.69428,diverse set
IMG26915,Cc1ccc(CSc2nc3ccccc3[nH]2)c(C)c1,4.166729,diverse set
IMG26992,Cl.CCN(CCC(=O)Nc1ccc(Br)c(C)c1)CC(=C)C,-0.10087,diverse set
IMG26913,COc1ccc(cc1)CN1C(=O)CC(S/C/1=N/c1ccccc1)C(=O)O,0.972097,diverse set
IMG26993,OC(=O)Cn1cnc2ccccc2c1=O,-0.709293,diverse set
IMG26914,Fc1ccc(cc1)/N=C1\SC(CC(=O)N\1Cc1ccccc1)C(=O)O,1.564085,diverse set
IMG26912,CC1(C)OCCC(CCNCc2ccccc2)(C1)c1ccccc1,-0.319949,diverse set
IMG27009,CCCCNC(=S)Nc1ccccc1Cl,-2.364858,diverse set
IMG26930,O=C(NCCc1nc2ccccc2[nH]1)c1ccc(cc1)c1ccccc1,0.080822,diverse set
IMG27007,O=C(Cc1ccccc1)NC(=S)Nc1cccc(c2nc3ccccc3o2)c1C,-0.001358,diverse set
IMG26928,COc1ccc(CCNC(=O)C(Cl)Cl)cc1,1.461133,diverse set
IMG27008,COc1ccccc1C(=O)N1CCN(CC1)S(=O)(=O)CC,-0.74553,diverse set
IMG26929,O=C1Nc2ccccc2C1(O)CC(=O)c1ccc2CCCCc2c1,0.839653,diverse set
IMG27005,COc1ccccc1OCCOc1ccc(Br)cc1,-1.175131,diverse set
IMG26926,Fc1ccc(cc1)/N=C1\SC(CC(=O)N\1C)C(=O)O,-0.198815,diverse set
IMG27006,CCOc1cccc(OCCOc2ccc(C)cc2)c1,-0.056574,diverse set
IMG26927,Fc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)CC(=O)Nc1cccc(Cl)c1Cl,-1.526382,diverse set
IMG26985,CCOc1ccc(cc1Br)C(=O)NC(=S)Nc1ccc(Cl)cc1,-1.169408,diverse set
IMG26942,Nc1ccc(cc1)Oc1ccc2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)c2c1,0.251694,diverse set
IMG27023,Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cc(C)cc(C)c1,-0.13765,diverse set
IMG26944,CCOc1ccc(cc1)Nc1scc(n1)c1ccc(OC)c(OC)c1,2.580786,diverse set
IMG27022,CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2)CC1,2.399356,diverse set
IMG26943,Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc2ccccn2c1,-0.384844,diverse set
IMG26859,OC(=O)COc1ccc2occ(C(=O)c3ccccc3)c2c1,-0.566943,diverse set
IMG27024,CCCCc1ccc(cc1)NC(=S)NC(=O)c1oc2ccccc2c1C,-0.716047,diverse set
IMG26945,Clc1ccccc1CSc1nc2ccccc2n1C,7.557071,diverse set
IMG26772,Cc1nc2ccccc2c(=O)n1CCNc1cccc2ccccc12,0.055714,diverse set
IMG26860,O=C1CC(Sc2ccccc2C(=O)O)C(=O)N1c1ccc(cc1)N1CCCCC1,0.847069,diverse set
IMG26909,CCCC(C)C(=O)Nc1c(C)cccc1C,-1.379912,diverse set
IMG26757,Cl.OC1CCNC2CCCCC12,-2.142845,diverse set
IMG26844,CCCCOc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2ccc(F)cc2)C1=O,-2.008211,diverse set
IMG26756,CCN(CC)c1ccc(cc1)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,1.113305,diverse set
IMG26843,CN(C)c1ccc(cc1/C=C1\C(=O)NN(c2ccc(C)c(C)c2)C/1=O)[N+](=O)[O-],-1.198184,diverse set
IMG26759,Fc1ccc(cc1)C1C(=C(O)C(=O)N1c1ccc(Br)cc1)C(=O)C,0.371542,diverse set
IMG26846,CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C,2.940231,diverse set
IMG26966,Clc1ccc(C(=O)OCC(=O)c2cccc(c2)[N+](=O)[O-])c(Cl)c1,0.753317,diverse set
IMG26845,OC(=O)CC1=C(Nc2ccccc2)C(=O)N(c2ccccc2)C1c1ccccc1,7.838274,diverse set
IMG26837,Cc1ccc2nc(nc(c3ccccc3)c2c1)n1nc2ccccc2n1,-1.154359,diverse set
IMG26750,Fc1cc(ccc1N1CCN(CC1)C(=O)c1ccccc1F)[N+](=O)[O-],1.396881,diverse set
IMG26760,COc1ccc(cc1)C(=O)C1=C(O)C(=O)N(c2ccc(OC)cc2)C1c1ccccc1F,-0.832346,diverse set
IMG26969,CCOC(=O)c1ccc(cc1)NC(=S)NC(=O)c1cccc(C)c1,-0.219794,diverse set
IMG26890,O=C(N/N=C/c1ccccc1O)/C(=C/c1cccs1)\NC(=O)c1ccccc1,-1.631281,diverse set
IMG26711,Fc1ccc(cc1)C(=O)N1CCN(CC1)c1cc(C)c(cc1F)C(=O)C,-0.178668,diverse set
IMG26798,C=CCC(\[N+](=C/c1ccccc1)\[O-])c1ccncc1,0.59772,diverse set
IMG26708,OCCCN1C(c2ccc(Br)cc2)C(=C(O)C1=O)C(=O)C,-1.698295,diverse set
IMG26795,Clc1ccc(O)c(c1)c1n[nH]c(c1)c1cccc(Br)c1,1.054187,diverse set
IMG26707,COC(=O)C1=C(C)N(CC2CCCO2)C(=O)\C/1=C\c1ccc(C)cc1,-0.262822,diverse set
IMG26710,Cc1ccc(cc1)C(=O)C1=C(O)C(=O)N(C)C1c1ccccc1,3.449496,diverse set
IMG26797,COc1cc(cc2C3C=CCC3C(Nc12)C1CCC=CC1)[N+](=O)[O-],0.13765,diverse set
IMG26796,O=C(CCN1CCCCC1)c1ccc2OCOc2c1,0.894425,diverse set
IMG26793,CCOc1ccc(OCCSc2nc3ccccc3s2)cc1,1.752605,diverse set
IMG26706,CCOC(=O)c1ccc(cc1)n1c(C)nc2ccccc2c1=O,-0.146732,diverse set
IMG26794,COCCCN1C(=S)S/C(=C\c2ccc3OCOc3c2)/C1=O,-0.838902,diverse set
IMG26716,Brc1ccc(cc1)c1nn2c(C)cc(C)nc2c1,1.136929,diverse set
IMG26803,COc1ccc(cc1OC)N1C(=O)C2C(OC3(C2C1=O)C(=O)c1ccccc1C3=O)c1ccccc1C,0.026422,diverse set
IMG26713,COc1ccc(cc1)C1N(c2ccc(C)cc2)C(=O)C(=C1C(=O)C)O,-0.321923,diverse set
IMG26712,Oc1cccc(/C=N\NC(=O)c2[nH]nc(C)c2)c1,-0.329528,diverse set
IMG26799,CCCc1noc(n1)c1ccc(Cl)cc1,0.029328,diverse set
IMG26715,Brc1ccc(cc1)C1OC(=O)C(=C1C(=O)c1ccccc1)O,-1.071291,diverse set
IMG26802,Nc1ccc2c(c1)Sc1ccccc1N2C,0.755635,diverse set
IMG26714,OCCN1C(c2ccc(OC)cc2)C(=C(O)C1=O)C(=O)c1ccccc1,1.033714,diverse set
IMG26801,COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1c1ccc(C)cc1,-0.57713,diverse set
IMG26744,Cl.OC(Cn1c(=N)n(CCN2CCCCC2)c2ccccc12)c1ccccc1,-0.209599,diverse set
IMG26831,Cc1ccc2nc(C)c3cc(C)oc3c2c1,-0.174973,diverse set
IMG26740,COC(=O)C1=C(C)N(c2ccc(C)cc2)\C(=C\c2ccc(O)cc2)\C1=O,-1.332221,diverse set
IMG26741,COc1cc(ccc1OC)C1N(C)C(=O)C(=C1C(=O)c1ccc(C)cc1)O,0.496063,diverse set
IMG26828,COc1ccc2n(C)c(C)c(/C=C\c3nc4ccccc4c(=O)n3C)c2c1,-1.64709,diverse set
IMG26742,Fc1cc([N+](=O)[O-])c(C)cc1N1CCN(CC1)C(=O)c1cc(F)c(F)cc1C,1.046346,diverse set
IMG26829,Fc1cc(c(C)cc1N1CCOCC1)C(=O)c1ccccc1,-0.323326,diverse set
IMG26743,CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)cc1,-0.141897,diverse set
IMG26830,OCCCN1C(c2ccccc2)C(=C(O)C1=O)C(=O)c1ccccc1,0.255072,diverse set
IMG26967,CCC(CC)NC(=O)C(C)Oc1ccccc1,0.363475,diverse set
IMG26888,CCc1cccc(C)c1NC(=O)CN1C(=O)c2ccccc2C1=O,-1.43779,diverse set
IMG26968,Cc1nc2c(cnn2c(c1)C(F)(F)F)c1ccccc1,-0.380697,diverse set
IMG26889,CCC(C)(C)C(=O)Nc1ccc(F)cc1,-1.020802,diverse set
IMG26777,CC(=O)N1CCN(CC1)c1cc(C)c(cc1F)[N+](=O)[O-],-1.083705,diverse set
IMG26864,CC(C)NCCOCCOc1cccc(Cl)c1.OC(=O)C(=O)O,-1.939195,diverse set
IMG26776,Cl.C=CCn1c(=N)n(CC(O)c2ccc(Br)cc2)c2ccccc12,-0.422593,diverse set
IMG26863,O=S(=O)(NCCCN1CCOCC1)c1ccc2ccccc2c1,0.567785,diverse set
IMG26775,OCCN1C(c2ccc(OC)cc2)C(=C(O)C1=O)C(=O)C,-1.311287,diverse set
IMG26862,Oc1cc(nc2cc(nn12)c1ccccc1)c1ccccc1,-0.752375,diverse set
IMG26774,Cl.OC(Cn1c(=N)n(CCN2CCCCC2)c2ccccc12)c1cccs1,4.814296,diverse set
IMG26861,O=C(CSc1ccccn1)Nc1c(C)n(C)n(c2ccccc2)c1=O,1.187617,diverse set
IMG26773,O=C(CSc1nc2c3ccccc3CC3(CCCC3)c2c(=O)n1C)c1ccccc1,0.018961,diverse set
IMG26886,CCCC1=NN(c2ccc(cc2)[N+](=O)[O-])C(=O)\C/1=C\c1ccc2OCOc2c1,1.056134,diverse set
IMG26758,COc1cccc(c1)\C=C1/C(=O)NN(c2cccc(c2)C(F)(F)F)C\1=O,-0.787208,diverse set
IMG26887,Brc1ccc(cc1)OCC(O)Cn1nc(C)cc1C,0.173624,diverse set
IMG26838,COc1cccc(c1)N1C(=S)S/C(=C\c2c(Cl)cccc2Cl)/C1=O,-0.037052,diverse set
IMG26847,OC(=O)c1c(C)cc(C)n2c1nc1ccccc21,-1.497796,diverse set
IMG26952,COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)Cc1ccsc1.OC(=O)C(=O)O,0.007606,diverse set
IMG26873,CCOc1ccc(cc1)Nc1ncnc2sc(CC)cc12,-0.402953,diverse set
IMG26953,CCn1c(=O)[nH]c2c(C)cc(C)cc2c1=C,5.03658,diverse set
IMG26874,CCOC(=O)c1ccc(cc1)N1C(=O)CC(NCCc2ccc(Cl)cc2)C1=O,0.189035,diverse set
IMG26872,COc1cccc(OC)c1C(=O)NN1CCCCC1,-0.656531,diverse set
IMG26954,O=C(CCN1CCN(CC1)c1ccccc1F)Nc1ccc(Br)cc1,-0.140747,diverse set
IMG26875,COc1ccc(cc1)c1n[nH]c(SCc2ccccc2Cl)n1,-0.027019,diverse set
IMG26984,CNc1cc(ccc1N/C=C\C(=O)c1ccc(Cl)c(Cl)c1)[N+](=O)[O-],0.140747,diverse set
IMG26905,CN1CCN(CC1)\N=C(\C)/c1c(=O)n([nH]c1C(F)(F)F)c1nc2ccccc2s1,-1.822462,diverse set
IMG26902,CCCCc1c(C)nc2c(OC)cccc2c1O,0.66343,diverse set
IMG26983,Cc1ccc(cc1)C(=O)NC(=S)Nc1ccc(C)cc1[N+](=O)[O-],2.499375,diverse set
IMG26904,COc1ccc(cc1)N1C(=O)CC(N(CCc2ccc(Cl)cc2)C(=O)C)C1=O,-0.716292,diverse set
IMG26982,CCCOc1cccc(c1)C(=O)NC(=S)Nc1ccc(C)c(C)c1,-0.007606,diverse set
IMG26903,Clc1ccc(cc1)N1CCN(CC1)C1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O,-1.456633,diverse set
IMG26958,CCCNC(=S)Nc1ccc(C)cc1,0.017168,diverse set
IMG26879,Cl.CN(C)CCCOC(=O)N1c2ccccc2C=Cc2ccccc12,-0.029527,diverse set
IMG26957,COc1ccccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C,-0.277129,diverse set
IMG26878,O=C(N/N=C/c1cc(Br)ccc1O)CN1CCOCC1,-0.891573,diverse set
IMG26956,C=CCOc1ccccc1\C=C1\C(=O)ON=C/1c1cccc(c1)[N+](=O)[O-],0.409418,diverse set
IMG26877,CCOc1cccc(OCCOc2ccccc2C)c1,0.423136,diverse set
IMG26955,CCOc1cccc(OCCOc2ccc(cc2Cl)[N+](=O)[O-])c1,-0.709139,diverse set
IMG26876,Brc1cccc(c1)C1C2=C(Nc3ccccc3N1C(=O)C)CC(C)(C)CC2=O,-0.029527,diverse set
IMG26959,CCOC(=O)C1CCCN(CCC(=O)Nc2cccc(Cl)c2)C1,-1.00875,diverse set
IMG26880,Fc1ccc(/C=N\NC(=O)/C(=C/c2cccs2)\NC(=O)c2ccccc2)cc1,0.101757,diverse set
IMG26931,COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)COc1cccc(C)c1,0.520058,diverse set
IMG27010,O=C(Cc1ccccc1)NC(=S)Nc1cccc(Cl)c1Cl,1.529279,diverse set
IMG27011,CCn1c2ccc(CN3CCN(CC3)S(=O)(=O)c3ccc(cc3)NC(=O)C)cc2c2ccccc12,-1.062228,diverse set
IMG26999,O=C/C(=C\c1cc(ccc1O)[N+](=O)[O-])\C,-1.117226,diverse set
IMG26920,Fc1ccc(/C=N\NC(=O)/C(=C/c2ccc3OCOc3c2)\NC(=O)c2ccccc2)cc1,0.289987,diverse set
IMG26998,COCCCNC(=S)Nc1ccccc1Cl,-0.388013,diverse set
IMG26919,FC(F)Oc1ccc(cc1)\C=[N+](\[O-])/c1ccccc1,-1.028118,diverse set
IMG26997,CCC(=O)NC(=S)Nc1ccc(I)cc1Cl,2.729799,diverse set
IMG26918,CCc1[n+]([O-])c2CCCCc2[n+]([O-])c1C,0.483477,diverse set
IMG26996,O=Cc1ccc(OCCOc2cc(C)c(Cl)c(C)c2)c(OC)c1,-0.885878,diverse set
IMG26917,COc1ccccc1OCCOc1ccc(C)c(C)c1,-0.427102,diverse set
IMG26995,CCOC(=O)N1CCN(CC1)c1cc(C)c(cc1F)C(=O)CCC,-0.075851,diverse set
IMG26916,COc1cc(CCN2C(=O)CC(S/C/2=N\c2ccc(Cl)cc2)C(=O)O)ccc1OC,-0.138003,diverse set
IMG26749,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)c2ncccc2c1,-0.080822,diverse set
IMG26836,Clc1ccc(cc1)c1nc2cc(nn2c(c1)C(F)(F)F)C(=O)O,-0.152862,diverse set
IMG26891,CC(=O)Nc1ccc(cc1)Oc1ccc2C(=O)N(C(=O)c2c1)c1cc(C)ccc1C,-0.746987,diverse set
IMG26970,O=C(\C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)c(c1)[N+](=O)[O-],-1.221292,diverse set
IMG26971,S=C(NC1CCCC1)Nc1ccccc1Cl,0.192721,diverse set
IMG26745,CC(=O)c1ccc(N2CCN(CC2)C(=O)c2cc(F)c(F)cc2Cl)c(F)c1,0.529656,diverse set
IMG26746,OC(=O)COc1ccccc1\C=N\N1CCN(CC1)c1ccccn1,0.388909,diverse set
IMG26833,CCCCOc1ccc(cc1)N1C(=O)CC(N2CCC(C)CC2)C1=O,-0.069866,diverse set
IMG27014,O=C(N1CCCCC1)C(=O)NCC1OCCc2ccccc12,0.715033,diverse set
IMG26935,Clc1ccc2c(ccnc2c1)Nc1cccc(c1)C(=O)O,-0.506412,diverse set
IMG26932,CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C(=O)O)C1,0.347602,diverse set
IMG27012,O=Cc1ccc(cc1)OCc1cccc2ccccc12,3.830437,diverse set
IMG26933,COc1ccc(cc1)Nc1ncnc2c1oc1ccccc21,2.826468,diverse set
IMG27013,CCOc1ccc(cc1)N1C(=O)CC(N2CCN(CC2)c2cc(C)ccc2C)C1=O,-0.635153,diverse set
IMG26934,OC(=O)C1CC(=O)N(CCc2ccccc2)\C(=N/c2ccccc2)\S1,0.006347,diverse set
IMG26703,CCCC1=NN(c2nc3ccccc3s2)C(=O)/C\1=C\N(C)C,-0.837535,diverse set
IMG26790,CC(=O)C1=C(O)C(=O)N(C)C1c1ccccc1F,-1.113206,diverse set
IMG26704,OCCCN1C(=O)C(=C(C1c1ccccc1F)C(=O)c1ccccc1)O,0.766274,diverse set
IMG26791,N=C(NCc1ccccc1)Nc1nc(C)cc(C)n1,-0.373851,diverse set
IMG26701,CCN(CC)c1ccc(\C=N\N2CCN(CC2)c2ccccn2)c(O)c1,-0.420547,diverse set
IMG26788,Clc1ccc(cc1)c1nn2c(O)cc(C)nc2c1,0.976778,diverse set
IMG26702,Fc1ccc(cc1)C1N(c2ccccn2)C(=O)C(=C1C(=O)C)O,-0.561293,diverse set
IMG26789,Brc1ccc(cc1)C1C(C(=O)C)C(=O)CC(C)(O)C1C(=O)C,-1.020069,diverse set
IMG26705,CCOC(=O)C1CCc2nc3ccccc3c(=O)n12,-1.476083,diverse set
IMG26792,COc1ccc(cc1)c1nc2c(Cl)c(nn2c(c1)C(F)(F)F)C(=O)N1CCC(C)CC1,1.418929,diverse set
IMG26696,COc1ccc(\C=C2\C(=O)N(CC3CCCO3)C(=C/2C(=O)OC)C)c(OC)c1,0.536275,diverse set
IMG26697,Cl.OC(=O)CC(N)c1cccc(Br)c1,-1.64096,diverse set
IMG26784,Cc1ccc(c(O)c1)c1n[nH]c(c1)c1cccc(F)c1,5.265393,diverse set
IMG26698,CCc1ccc(cc1)\C=C(\C)/C(=O)c1c(C)cc(C)[nH]c1=O,1.431316,diverse set
IMG26785,COc1cc(ccc1OC)C1N(c2ccccn2)C(=O)C(=C1C(=O)c1ccccc1)O,1.990228,diverse set
IMG26699,CCOc1ccc(cc1)\C=C(\C)/C(=O)c1c(C)cc(C)[nH]c1=O,-0.053631,diverse set
IMG26786,CC(=O)C1=C(O)C(=O)N(c2cccc(c2)C(F)(F)F)C1c1ccccc1F,-0.695131,diverse set
IMG26700,COc1cc(ccc1OC)c1ncnn1c1ccc(C)c(Cl)c1,0.027019,diverse set
IMG26787,Cc1ccc2nc(C)c3CC(Oc3c2c1)C(C)(Cl)Br,-1.421881,diverse set
IMG27151,CCc1ccc(cc1)C(=O)C12CN3CN(CN(C3)C2)C1,-0.464,diverse set
IMG27150,OC(=O)CCC1(CCCCC1)[N+](=O)[O-],-0.338628,diverse set
IMG27071,Brc1cc(ccc1O)C1Oc2nc(SCc3ccccc3)nnc2c2ccccc2N1,1.524749,diverse set
IMG27064,O=C(CCN1C(=S)S/C(=C\c2ccccc2Cl)/C1=O)Nc1nnc(C)s1,1.063206,diverse set
IMG27143,CCn1c2ccccc2c2cc(ccc12)NC(=O)C(Cl)Cl,-1.104383,diverse set
IMG27063,S=C(NC(=O)c1ccc(cc1)C(C)(C)C)Nc1cc(C)c(C)cc1O,-0.781733,diverse set
IMG27142,O=C(Cc1ccccc1)NC(=S)Nc1ccc2nn(nc2c1)c1ccccc1,1.503239,diverse set
IMG27062,COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1Cc2ccccc2C1,-0.301139,diverse set
IMG27191,Cc1nn(c(C)c1)C(=O)c1ccc(cc1)c1ccccc1,-0.218172,diverse set
IMG27065,S=C(NCCc1ccccc1)Nc1ccccc1Cl,-0.169621,diverse set
IMG27144,CCOc1ccccc1NC(=O)C(Cl)(Cl)Cl,-1.40798,diverse set
IMG27188,CC(=O)c1c(nc(=O)n(c2ccccc2)c1C)N1CCOCC1,0.518083,diverse set
IMG27108,COc1cc(ccc1OCCCOc1cc(C)cc(C)c1)/C=C1\SC(=S)N(C)C/1=O,0.48674,diverse set
IMG27187,Clc1ccccc1S(=O)(=O)Nc1cccc(c1)C(F)(F)F,-0.50026,diverse set
IMG27107,S=C(NCc1cccnc1)NC(=O)c1cccc([N+](=O)[O-])c1C,1.458375,diverse set
IMG27186,CCCCN1C(=S)S/C(=C2/c3ccccc3N(CC(=O)Nc3cccc(C)c3)C\2=O)/C1=O,-1.357586,diverse set
IMG27106,CC(C)CC(=O)NC(=S)Nc1ccc(C)cc1,-0.418522,diverse set
IMG27093,O=C(Cc1ccccc1)NC(=S)Nc1cc(Cl)cc(Cl)c1,-0.08604,diverse set
IMG27172,Clc1ccc(cc1)/C(=N/S(=O)(=O)c1cc(C)ccc1C)\Cl,1.412282,diverse set
IMG27094,COc1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,0.02827,diverse set
IMG27173,c1ccc(cc1)CSc1nnc2c(n1)OC(Nc1ccccc21)c1cccs1,-1.981989,diverse set
IMG27092,CCOC(=O)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1,-1.493406,diverse set
IMG27095,CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C1CCN(CC1)Cc1ccccc1.OC(=O)C(=O)O,-0.260578,diverse set
IMG27174,S=C1S/C(=C/c2ccccc2OCCCOc2cccc(C)c2C)/C(=O)N1C,0.861013,diverse set
IMG27190,CCN(CC)CCCOc1ccccc1Cl,-0.87945,diverse set
IMG27111,Clc1ccccc1CNC(=O)C(Cl)(Cl)Cl,0.669267,diverse set
IMG27140,Cc1cccc(C)c1OC(=O)c1ccco1,-1.572685,diverse set
IMG27061,COc1ccccc1OCCCOc1ccc(Cl)cc1/C=C1\SC(=S)N(C)C/1=O,-0.181298,diverse set
IMG27141,Cl.O=C(CN1CCOCC1)C12CC3CC(CC(C3)C2)C1,1.133882,diverse set
IMG27070,CSc1nnc2c(n1)OC(c1ccc(o1)c1ccc(Cl)cc1)N(C(=O)C)c1ccccc21,0.72888,diverse set
IMG27149,Fc1ccccc1N1CCN(CC1)Cc1cccc(c1)C(F)(F)F,0.586915,diverse set
IMG27069,CSc1nnc2c(n1)OC(c1ccccc1OCc1ccccc1)N(C(=O)C)c1ccccc21,-1.269702,diverse set
IMG27148,Cl.COc1ccc(cc1)C(=O)ON=C1CCN(C)CC1,-0.199735,diverse set
IMG27068,[O-][N+](=O)c1ccccc1N1CCN(CC1)S(=O)(=O)C,-0.231078,diverse set
IMG27147,C/N=C/c1cc(cc(c1O)C(C)(C)C)C(C)(C)C,2.400511,diverse set
IMG27067,CCC(=O)NC(=S)Nc1ccccc1,-1.147403,diverse set
IMG27146,C#CCN1c2ccccc2C(O)(CC(=O)c2ccccc2)C1=O,0.284546,diverse set
IMG27066,S=C(Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c1cccc2c(Br)cccc12,-0.50702,diverse set
IMG27145,CCN1CCN(CC1)C1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O,2.203849,diverse set
IMG27109,Clc1ccc(NC(=O)C(Cl)Cl)c(C)c1,-0.709214,diverse set
IMG27110,CSC1=N\C(=C\c2ccc(OCc3ccccc3)cc2)/C(=O)S1,-0.283931,diverse set
IMG27189,Ic1cccc(c1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-],-0.740557,diverse set
IMG27185,Cn1c(=S)sc(C(=O)OCc2ccccc2)c1C,0.876377,diverse set
IMG27055,CN1CCN(CC1)C(=S)Nc1ccccc1Cl,0.169621,diverse set
IMG27134,Cc1cc(C)c(NC(=O)C(Cl)(Cl)Cl)c(C)c1,1.133882,diverse set
IMG27053,O=C(CCN1C(=S)S/C(=C\c2ccccc2Cl)/C1=O)N1CCOCC1,-1.07181,diverse set
IMG27132,O=C(Cc1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F,1.999811,diverse set
IMG27054,Cc1ccc(cc1)\C=C1\SC(=S)N(CCC(=O)Nc2scc(C)n2)C/1=O,-1.90148,diverse set
IMG27133,CCOc1ccc(cc1)C1Oc2nc(SCc3ccccc3)nnc2c2ccccc2N1,0.33617,diverse set
IMG27052,S=C(Nc1ccc(C)c(Cl)c1)NC(=O)c1cccc(C)c1,3.499363,diverse set
IMG27082,S=C(NC1CC(C)(C)NC(C)(C)C1)Nc1ccccc1Cl,-0.382263,diverse set
IMG27084,CCOc1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)c1ccccc1,-0.276557,diverse set
IMG27163,Cc1cc(OCCCOc2ccc(cc2)/C=C2\SC(=S)N(C)C/2=O)cc(C)c1,-1.500166,diverse set
IMG27083,CC(C)CC(=O)NC(=S)Nc1ccc(cc1)[N+](=O)[O-],2.283743,diverse set
IMG27162,COc1ccccc1Nc1scc(n1)c1cc2cc(Cl)ccc2oc1=O,-1.724484,diverse set
IMG27085,CC(C)CNC(=S)Nc1ccccc1Cl,-0.880064,diverse set
IMG27164,COc1cc(OC)cc(c1)NC(=O)C(Cl)(Cl)Cl,2.601476,diverse set
IMG27096,O=C(CCN1C(=S)S/C(=C\c2ccccc2Cl)/C1=O)Nc1scc(n1)c1ccccc1,0.031343,diverse set
IMG27175,CCC1(C)Cc2ccccc2c2nc3SCC(O)Cn3c(=O)c12,-0.876377,diverse set
IMG27097,S=C(NC(=O)Cc1ccccc1)Nc1cccc(c1)[N+](=O)[O-],-0.609039,diverse set
IMG27176,S=C1NC(=C(C(=O)Nc2ccc(C)cc2C)C(N1)c1ccccc1Cl)C,1.294899,diverse set
IMG27098,O=C1C=CC(=NOC(=O)c2ccc(I)cc2)C=C1,-0.479365,diverse set
IMG27177,OC(=O)CSC1CC(=O)N(c2ccc(Cl)cc2)C1=O,-1.623694,diverse set
IMG27099,COCC(=O)Nc1ccccc1Cl,0.369971,diverse set
IMG27178,OC(C#CC(O)(c1ccccc1)c1ccccc1)c1cccs1,0.023968,diverse set
IMG27100,CC(=O)Nc1ccccc1NC(=O)C(Cl)(Cl)Cl,0.952584,diverse set
IMG27179,O=CNC1CCCc2c1[nH]c1ccc(Cl)cc21,0.023968,diverse set
IMG27060,COCC(=O)Nc1cccc(Cl)c1,-0.977167,diverse set
IMG27139,COc1ccc(OC)c(CN2CCN(CC2)c2ccccc2OC)c1,-1.905782,diverse set
IMG27056,Brc1cccc(c1)C(=O)NCCNC1=NS(=O)(=O)c2ccccc12,0.304212,diverse set
IMG27135,CCN(CC)C(=O)COc1ccc2c(oc(=O)c(Cc3ccccc3)c2C)c1C,-1.075498,diverse set
IMG27057,CCOc1ccc(CON2C(=O)c3ccccc3C2=O)cc1Cl,-0.33617,diverse set
IMG27136,Fc1ccc(cc1)NC(=O)CN1c2ccccc2/C(=C2\SC(=S)N(Cc3ccco3)C/2=O)\C1=O,-0.634851,diverse set
IMG27058,CC1=C(C)C(=O)C(=C\C/1=N\OC(=O)c1ccccc1)Br,-0.993145,diverse set
IMG27137,Brc1ccc(cc1)OCC(=O)Oc1cccc2ccccc12,0.851794,diverse set
IMG27059,CCOc1ccc(Br)c(c1)C1Nc2ccccc2c2nnc(SCC)nc2O1,-1.717109,diverse set
IMG27138,COc1ccc(cc1)NC(=S)NC(NC(=O)C)C(Cl)(Cl)Cl,0.139507,diverse set
IMG27078,Brc1ccc(F)c(\C=N\n2c(S)nnc2c2ccccc2)c1,0.161017,diverse set
IMG27157,CCCCCC(=O)N\N=C(\C)/c1ccccn1,-0.668652,diverse set
IMG27079,S=C1S/C(=C/c2ccc(OCCCOc3ccccc3Cl)cc2)/C(=O)N1C,0.538363,diverse set
IMG27158,O=C(Nc1ccccc1)C1CCC(C)(C(=O)O)C1(C)C,1.76566,diverse set
IMG27171,Cc1ccc(cc1)NC(=O)Nc1ncccc1C,1.500166,diverse set
IMG27170,OCCn1c2ccccc2c2cc(Cl)ccc12,-1.206401,diverse set
IMG27091,c1ccc(cc1)CSc1nnc2c(n1)OC(Nc1ccccc21)c1ccc2OCOc2c1,-1.545644,diverse set
IMG27155,CCCCOc1ccc(/C=C2\SC(=NC/2=O)N2CC(C)OC(C)C2)cc1OC,-0.078665,diverse set
IMG27131,CCOc1ccc(cc1)C(=O)N\N=C(\C)/c1ccco1,0.341086,diverse set
IMG27130,NC(=O)c1ccccc1\N=C/c1sccc1C,-1.893491,diverse set
IMG27051,COc1ccc(c(OC)c1)C1Oc2nc(SCc3ccccc3)nnc2c2ccccc2N1,-1.288754,diverse set
IMG27180,OCCN1CCN(CC1)Cc1ccc(cc1)[N+](=O)[O-],-0.272255,diverse set
IMG27101,O=C(Nc1ccc(cc1)Nc1ccccc1)C(Cl)(Cl)Cl,0.647142,diverse set
IMG27181,O=c1c(coc2ccccc12)CN1CCN(C/C=C/c2ccccc2)CC1,-0.397627,diverse set
IMG27087,O=C(/C=C\c1ccc(Cl)cc1)NC(=S)Nc1ccccc1F,-1.385856,diverse set
IMG27166,Clc1cccc(OCC(=O)Nc2ccccc2C(F)(F)F)c1,2.720702,diverse set
IMG27086,S=C(Nc1ccc(C)c(C)c1)NC(=O)c1ccc(cc1)c1ccccc1,0.198506,diverse set
IMG27165,CCCCOc1ccc(\C=C2\SC(=S)N(Cc3ccco3)C/2=O)cc1OC,0.077436,diverse set
IMG27089,Cc1ccc(C(=O)O/N=C(\N)/Cc2cccs2)c(Cl)c1,7.302323,diverse set
IMG27168,COc1cc(cc(OC)c1OC)C(=O)N/N=C(\C)/C=C\c1ccccc1,0.663121,diverse set
IMG27167,Cl.CC1CN(CCC1(O)c1ccccc1)C(C)(C)C,-0.669881,diverse set
IMG27160,O=C(NCc1cccnc1)c1ccc(C)c(c1)[N+](=O)[O-],0.053468,diverse set
IMG27081,COc1ccc(NC(=O)C(Cl)Cl)cc1Cl,-0.285775,diverse set
IMG27090,CSC1=N\C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)/C(=O)S1,-0.453553,diverse set
IMG27045,CCCNC(=S)Nc1cccc(Cl)c1,0.635466,diverse set
IMG27124,CCCCSc1nnc2c(n1)OC(Nc1ccccc21)c1ccccc1C,1.285066,diverse set
IMG27042,COc1ccccc1N1C(=O)C(=C(Nc2cccc(C)c2)C1=O)Cl,-0.597362,diverse set
IMG27044,COCC(C)NC(=O)\C=C/c1ccccc1,0.924314,diverse set
IMG27123,COc1cc(CCNC(=O)C(Cl)(Cl)Cl)ccc1OC,0.644684,diverse set
IMG27122,S=C(NC(=O)c1ccc(cc1)c1ccccc1)Nc1ccc(cc1Cl)[N+](=O)[O-],-1.152934,diverse set
IMG27120,Cc1cccc(OCCCCN2CCOCC2)c1,1.464521,diverse set
IMG27041,Cc1cc(OCCCOc2cccc(c2)/C=C2\SC(=S)N(C)C/2=O)cc(C)c1,0.181298,diverse set
IMG27121,O=C(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)c1ccccc1F)c1ccccc1F,-0.391481,diverse set
IMG27050,COCC(=O)Nc1ccc(Cl)cc1,-0.511322,diverse set
IMG27129,Cc1ccccc1CN1CCN(CC1)Cc1ccccc1,-0.023968,diverse set
IMG27047,Brc1ccc(cc1)CC(=O)Nc1nc(C)cc(C)n1,1.230984,diverse set
IMG27126,O=C(NCC1COc2ccccc2O1)CN1CCN(CC1)Cc1ccccc1,0.774973,diverse set
IMG27046,O=C(/C=C\c1ccccc1)NC(=S)Nc1ccccc1C(F)(F)F,-0.488583,diverse set
IMG27125,COc1ccc(cc1)/C(=N\OC(=O)c1ccc(Br)cc1)\C,-1.081643,diverse set
IMG27049,CSC1=N\C(=C\c2cc(I)c(OCc3ccccc3)c(OC)c2)/C(=O)S1,0.007375,diverse set
IMG27128,Cc1ccc(cc1)S(=O)(=O)NNC(=O)c1cccs1,-0.023968,diverse set
IMG27048,COc1cccc(c1)Nc1scc(n1)c1cc2cc(Cl)ccc2oc1=O,0.259349,diverse set
IMG27127,Cc1nc(SCCCn2c(=O)[nH]c3ccccc23)nc(C)c1,-1.356971,diverse set
IMG27075,OCCN1CCN(CC1)CCC(=O)Nc1ccc(F)c(F)c1,-0.564175,diverse set
IMG27154,COc1cc(OC)c(Cl)cc1NC(=O)C(Cl)Cl,-0.071905,diverse set
IMG27072,S=C(NCCc1c[nH]c2ccccc12)Nc1ccccc1F,0.405616,diverse set
IMG27073,CCOc1ccc(cc1)NC(=S)NC(=O)CC(C)C,3.700942,diverse set
IMG27152,Cc1ccc(cc1)\C=C1\SC(=S)N(CCCC(=O)N2CCN(CC2)c2ccccc2)C/1=O,-1.251265,diverse set
IMG27074,CCCC(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1,-0.747317,diverse set
IMG27153,Brc1ccc(o1)C1Oc2nc(SCc3ccccc3)nnc2c2ccccc2N1,4.007612,diverse set
IMG27105,CCn1c2ccccc2c2cc(ccc12)CN1CCN(CC1)S(=O)(=O)CC.OC(=O)C(=O)O,-0.867773,diverse set
IMG27184,O=C(NCCCN1CCOCC1)C(Cl)(Cl)Cl,-1.319482,diverse set
IMG27104,CCOC(=O)Cc1csc(n1)NS(=O)(=O)Cc1ccccc1,-0.106935,diverse set
IMG27183,CCc1ccccc1NC(=O)C(Cl)(Cl)Cl,1.816055,diverse set
IMG27103,CCC(=O)NC(=S)Nc1ccc2CCc3cccc1c23,2.138704,diverse set
IMG27182,Cl.CNC(=O)c1ccc(CN(C(C)C)C(C)C)o1,1.434407,diverse set
IMG27102,COc1ccc(CCNC(=S)Nc2ccccc2F)cc1,2.776628,diverse set
IMG27088,O=S(=O)(/N=C(\Sc1ccccc1)/c1ccccc1)c1ccccc1,1.575758,diverse set
IMG27161,O=C(NNC(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1,-0.858555,diverse set
IMG27169,COc1ccc(cc1)C1(C)CC(C)(C)N(C(=O)C)c2ccccc12,-1.539498,diverse set
IMG27080,O=C(Nc1cccc2CCCCc12)C(Cl)Cl,-0.609654,diverse set
IMG27159,CC(=NOC(=O)c1c(F)c(F)c(F)c(F)c1F)C,0.82168,diverse set
IMG27076,CCOC(=O)N1CCN(CC1)C(=O)CCN1C(=S)S/C(=C/c2ccccc2Cl)/C1=O,0.986385,diverse set
IMG27077,Clc1cccc(c1)NC(=S)NC(=O)c1ccc(cc1)c1ccccc1,-1.227297,diverse set
IMG27156,CCc1ccc(cc1)N1C(=O)C(=C(Cl)C1=O)Nc1cccc(OC)c1,-0.267338,diverse set
IMG27038,COc1ccc(cc1)c1nnc(S)n1/N=C\c1cccc(F)c1,-0.630549,diverse set
IMG27117,CCOC(=O)C(=CNc1ncccn1)C(=O)OCC,0.113081,diverse set
IMG27039,Brc1ccc(NC(=O)C(Cl)(Cl)Cl)c(C)c1,2.264076,diverse set
IMG27118,OC(=O)\C=C\C(=O)Nc1ccc(cc1)C(=O)C,-0.599206,diverse set
IMG27036,S=C(NC(=O)\C=C/c1ccc(Cl)cc1Cl)Nc1cc(ccc1F)[N+](=O)[O-],-0.119841,diverse set
IMG27115,COc1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=C1C(=O)c1ccc(Cl)cc1)O,0.073748,diverse set
IMG27037,Fc1ccc(cc1)NC(=S)NC(=O)Cc1ccccc1,-0.602893,diverse set
IMG27116,Fc1ccc(cc1)C1NC(=S)NC(=C1C(=O)Nc1ccc(F)c(F)c1)C,-1.530894,diverse set
IMG27040,Clc1ccc(cc1)CNC(=O)C(Cl)(Cl)Cl,-0.29991,diverse set
IMG27119,COc1cc(ccc1OC)C(=O)n1nc(C)cc1C,-0.599206,diverse set
IMG27032,CCS(=O)(=O)N1CCN(CC1)Cc1ccccn1.OC(=O)C(=O)O,0.4007,diverse set
IMG27033,COc1cc(OC)cc(c1)C(=O)NC(=S)Nc1ccccc1Cl,-0.866544,diverse set
IMG27112,O=C(COc1ccccc1)NC(=S)Nc1cccc(c2nc3ncccc3o2)c1C,0.474448,diverse set
IMG27034,O=C(/C=C\c1ccccc1)NC(=S)Nc1cc(Cl)cc(Cl)c1,-0.122914,diverse set
IMG27113,CCc1ccc(OCCCOc2ccc(cc2)/C=C2\SC(=S)N(C)C/2=O)cc1,-1.661183,diverse set
IMG27035,COc1ccc(CN2CCN(CC2)S(=O)(=O)c2ccc(cc2)NC(=O)C)cc1Br,-1.670402,diverse set
IMG27114,CSc1nnc2c(n1)OC(N(C(=O)C)c1ccccc21)c1cccc(Cl)c1Cl,-0.706141,diverse set
IMG33091,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC(OC)CC(=O)O,0.751779,bioactive set
IMG33074,O[C@H](CCc1ccccc1)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,4.550186,bioactive set
IMG33026,CCCCC[C@H]1C=C[C@H]2C(O)CC(O)C2CC=CCCCC(=O)O1,-1.353029,bioactive set
IMG33113,CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1CCCCCCCO,0.672404,bioactive set
IMG33018,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)NCCO,-1.05172,bioactive set
IMG33105,CCCCC[C@H](O)/C=C/[C@H]1C(=C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,-1.304475,bioactive set
IMG33097,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NC(CO)CO,-0.210428,bioactive set
IMG33003,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1CCCCCCCO,-0.111333,bioactive set
IMG33034,CCCCCC(=O)CC[C@H]1C(O)CC(O)[C@H]1C/C=C\CCCC(=O)O,-0.832326,bioactive set
IMG33121,CCCCCC(=O)\C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,-0.049781,bioactive set
IMG33149,OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc1ccccc1,-0.138302,bioactive set
IMG33054,CCCCC[C@](C)(O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC,0.437216,bioactive set
IMG33086,CCCCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-0.090179,bioactive set
IMG33141,CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,1.189782,bioactive set
IMG33046,CCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,-1.744968,bioactive set
IMG33285,CC/C=C\C=C/C=C\C=C\CCCCCCCC(=O)O,0.917556,bioactive set
IMG33201,CCCCC[C@@H](O)CC[C@H]1[C@@H](O)C[C@@H](O)[C@H]1CCCCCCC(=O)O,-0.606825,bioactive set
IMG33297,CCCCC/C=C\C=C/CCCCCCCCC(=O)O,-0.465898,bioactive set
IMG33245,CCCCCCCC/C=C\CCCCCC(=O)OC,0.229012,bioactive set
IMG33163,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\[C@H](O)COc1cccc(Cl)c1,0.017742,bioactive set
IMG33304,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,-1.195477,bioactive set
IMG33021,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-].OCC([NH3+])(CO)CO,1.401928,bioactive set
IMG33108,CCCCC[C@@](C)(O)\C=C\[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,1.149173,bioactive set
IMG33029,CCCCC[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\[C@@H](O)C/C=C\CCCC(=O)O,-1.279395,bioactive set
IMG33116,CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)[C@H]1CCCCCCC(=O)O,2.182254,bioactive set
IMG33006,CC/C=C\CC(O)/C=C/[C@H]1C(O)CC(O)C1CC(=O)CCCCC(=O)O,0.12644,bioactive set
IMG33013,C[C@@H](O)CCCC(O)/C=C/[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,-0.636484,bioactive set
IMG33100,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCCO,-0.957489,bioactive set
IMG33037,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O,-0.389379,bioactive set
IMG33124,CCCC1(CCC1)C(O)C/C=C/[C@H]1C(O)CC(=O)C1CCCCCCC(=O)OC,-0.468563,bioactive set
IMG33315,CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O,-1.692727,bioactive set
IMG33227,[Na+].CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CCCC(=O)[O-])/C[C@H]12,0.92229,bioactive set
IMG33240,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,-0.82092,bioactive set
IMG33287,CC(C)CCCCCCC(=O)O,-0.925811,bioactive set
IMG33220,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(=O)COc1cccc(c1)C(F)(F)F,-2.476249,bioactive set
IMG33237,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC,-0.712788,bioactive set
IMG33166,OC(=O)CCC/C=C\C[C@@H]1C(O)C[C@H](O)[C@@H]1\C=C\[C@H](O)CCc1ccccc1,-0.863467,bioactive set
IMG33265,CCCCCC/C=C\CCCCCCCC(=O)OCC,0.422755,bioactive set
IMG33161,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)C1/C=C/C(F)(F)COc1ccccc1,0.557535,bioactive set
IMG33263,CCCCCCCCCCCCCCCC(=O)OCC,0.199749,bioactive set
IMG33171,COC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CSc1ccccc1F,0.498668,bioactive set
IMG33223,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2O[C@@H](CCCCC(=O)O)C[C@H]12,0.49411,bioactive set
IMG33260,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC,1.951609,bioactive set
IMG33286,OC(=O)CCCCCCCC/C=C/C(=O)O,0.82085,bioactive set
IMG33231,CCCC/C=C/C=C1/[C@@H](C/C=C\CCCC(=O)O)C=CC\1=O,-0.114068,bioactive set
IMG33275,CCCCC/C=C\CCCCCCCCCCC(=O)OC,1.526289,bioactive set
IMG33078,CCN(CC)C(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1ccccc1,-1.689947,bioactive set
IMG33090,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC,3.405962,bioactive set
IMG33073,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(=O)CCc1ccccc1,-0.017742,bioactive set
IMG33066,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1ccccc1,-0.096165,bioactive set
IMG33153,OCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-0.641293,bioactive set
IMG33058,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)COc1cccc(c1)C(F)(F)F,-0.573369,bioactive set
IMG33145,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.931456,bioactive set
IMG33050,CCCCC[C@@](C)(O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-0.503727,bioactive set
IMG33082,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1cccc(c1)C(F)(F)F,0.446127,bioactive set
IMG33137,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O,2.013331,bioactive set
IMG33042,CCCCCC(O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-0.921418,bioactive set
IMG33129,CCCC[C@H](C)C[C@H](O)/C=C/C1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,-0.007449,bioactive set
IMG33062,CC(C)OC(=O)CCC/C=C/CC1C(O)CC(O)[C@@H]1\C=C\C(O)COc1cccc(c1)C(F)(F)F,-0.781398,bioactive set
IMG33179,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)OCC,1.298745,bioactive set
IMG33187,CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(cccc3OCC(=O)O)C[C@H]12,0.248578,bioactive set
IMG33289,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)O,-0.058537,bioactive set
IMG33194,OC(=O)CCC/C=C\C[C@H]1[C@@H](\C=C\[C@H](O)CCc2ccccc2)C=CC1=O,1.42526,bioactive set
IMG33311,OC(=O)CC(C)(C)CCCCCCCCCCC(C)(C)CC(=O)O,-1.774782,bioactive set
IMG33202,CCCCCC(=O)\C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1CCCCCCC(=O)O,-0.394333,bioactive set
IMG33249,CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C\CCC(=O)O,-1.101786,bioactive set
IMG33210,CCCCC[C@H](O)/C=C/[C@H]1C2OCC(C2)[C@@H]1C/C=C\CCCC(=O)O,-1.515019,bioactive set
IMG33070,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\[C@H](O)CCc1ccccc1,0.065119,bioactive set
IMG33087,CCCC1(CCC1)[C@H](O)C/C=C/[C@H]1C(O)CC(=O)C1CCCCCCC(=O)O,0.135512,bioactive set
IMG33288,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)O,-0.69173,bioactive set
IMG33205,CCCCC[C@@H](O)/C=C/[C@H]1[C@H]2OC(=O)CCCC=CC[C@@H]1[C@H](O)C2,1.30424,bioactive set
IMG33248,CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)O,-2.135158,bioactive set
IMG33197,OC(=O)CCCCCC[C@@H]1C(=O)NC(=O)C1CCC(O)C1CCCCC1,-1.472056,bioactive set
IMG33279,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(O)CC(=O)O,-1.164215,bioactive set
IMG33189,CCCCCC(=O)CC[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,0.018519,bioactive set
IMG33182,CCCCC/C=C/C=C1\C=CC(=O)[C@@H]\1CCCCCCC(=O)O,-2.501335,bioactive set
IMG33313,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,0.022301,bioactive set
IMG33213,CCCCC[C@H](O)/C=C/[C@H]1CC[C@@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.429763,bioactive set
IMG33133,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO,-0.913068,bioactive set
IMG33033,CCCCCC(O)/C=C/[C@H]1C(O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O,-0.106774,bioactive set
IMG33120,CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,3.137854,bioactive set
IMG33017,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCCO,-1.434107,bioactive set
IMG33104,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)O,2.950062,bioactive set
IMG33025,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCCN(C)C,0.029078,bioactive set
IMG33112,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)NCCO,0.248983,bioactive set
IMG33002,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,-1.10924,bioactive set
IMG33010,CCCCCC(O)/C=C/[C@H]1C(O)C[C@@H](O)C1CCCCCCC(=O)O,-1.010435,bioactive set
IMG33096,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO,-0.264537,bioactive set
IMG33310,C#CCCCCCCCCCCCCCCCC(=O)O,-0.790535,bioactive set
IMG33170,CCCCCC(=O)CCC1[C@H](C/C=C\CCCC(=O)O)C=CC1=O,0.821496,bioactive set
IMG33306,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O,-1.17248,bioactive set
IMG33222,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2O[C@H](CCCCC(=O)O)C[C@H]12,-0.003757,bioactive set
IMG33295,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,-1.146418,bioactive set
IMG33235,O[C@@H](COc1cccc(c1)C(F)(F)F)/C=C/[C@H]1[C@H](O)C[C@@H]2OC(=O)C[C@H]12,1.288091,bioactive set
IMG33264,CCCCCCCCCCCC(=O)OCC,0.897469,bioactive set
IMG33230,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O,3.368434,bioactive set
IMG33291,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,-2.580284,bioactive set
IMG33262,CCCCCCCC/C=C\CCCCCCCC(=O)OCC,-0.907938,bioactive set
IMG33226,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C)C/C(=C\CCCC(=O)[O-])/C[C@H]12,0.476037,bioactive set
IMG33271,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OC,0.030966,bioactive set
IMG33165,COC(=O)CCC/C=C\CC1C(O)C[C@H](F)[C@@H]1\C=C\[C@H](O)C1Cc2ccccc2C1,0.618912,bioactive set
IMG33241,CCCCCCCCCCCC(=O)O,1.254159,bioactive set
IMG33217,[Na+].[O-]C(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1\C=C\[C@H](O)COc1cccc(Cl)c1,0.114068,bioactive set
IMG33309,CCCCCCCC/C=C\CCCCCCCC(=O)O,-1.746956,bioactive set
IMG33169,CCCCCC(=O)\C=C/[C@H]1[C@@H](O)CC(O)[C@H]1C/C=C\CCCC(=O)O,-0.335802,bioactive set
IMG33270,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O,0.502715,bioactive set
IMG33250,CCCCCCCC/C=C\CCCCCC(=O)O,-0.042462,bioactive set
IMG33162,CC(C)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)C1/C=C/C(F)(F)COc1ccccc1,0.302922,bioactive set
IMG33251,CCCCCCCCCCCCCCCC(=O)OC,-0.429607,bioactive set
IMG33012,OC(CCc1cccc(c1)C(F)(F)F)CC[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,-1.482935,bioactive set
IMG33099,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)O,1.23263,bioactive set
IMG33005,CCCCCC(O)CC[C@H]1C(O)CC(O)C1CC(=O)CCCCC(=O)O,-0.843115,bioactive set
IMG33028,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)[O-].OCC([NH3+])(CO)CO,-0.033075,bioactive set
IMG33115,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O,-0.469725,bioactive set
IMG33020,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)NCC,-1.126947,bioactive set
IMG33107,CCCCC[C@H](O)C/C=C1/C(=O)C[C@H](O)[C@@H]/1C/C=C\CCCC(=O)O,1.862041,bioactive set
IMG33036,CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O,-0.866518,bioactive set
IMG33123,CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,-0.248112,bioactive set
IMG33290,CCCCCCCCCCCCCCCCCCCC(=O)O,1.668984,bioactive set
IMG33045,CCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-1.258131,bioactive set
IMG33132,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC,0.066186,bioactive set
IMG33085,C[C@@H](O)CCC[C@@H](O)/C=C/[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,-2.065426,bioactive set
IMG33140,CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-1.236847,bioactive set
IMG33053,CCCCC[C@](C)(O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,0.595775,bioactive set
IMG33061,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)Cc1ccccc1,-0.171457,bioactive set
IMG33148,OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)Cc1ccccc1,2.48234,bioactive set
IMG33069,OC(CCc1ccccc1)CC[C@H]1C(O)CC(O)C1C\C=C\CCCC(=O)OC(C)C,1.782997,bioactive set
IMG33156,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,1.1558,bioactive set
IMG33065,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\[C@H](O)COc1cccc(c1)C(F)(F)F,-0.150274,bioactive set
IMG33152,CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,2.259099,bioactive set
IMG33041,CCCCCC(O)/C=C/[C@H]1[C@@H](O)CC(O)C1C/C=C\CC(=O)O,-0.606214,bioactive set
IMG33128,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O,-0.43087,bioactive set
IMG33081,O=C(CCCCC(=O)O)CC[C@H]1C(O)CC(O)C1CCC(=O)O,0.92547,bioactive set
IMG33136,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C\CCCC(=O)O,-1.036312,bioactive set
IMG33049,CCCCCC(=O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-1.255426,bioactive set
IMG33057,ClC1CCCC(OCC(O)/C=C/[C@H]2C(O)CC(O)C2C/C=C\CCCC(=O)O)C1,0.070113,bioactive set
IMG33144,CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-0.599902,bioactive set
IMG33051,CCCCC[C@@](C)(O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC,-1.188895,bioactive set
IMG33059,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@H]1\C=C\C(O)COc1cccc(c1)C(F)(F)F,0.588026,bioactive set
IMG33146,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(cc1)NC(=O)c1ccc(cc1)NC(=O)C,0.69767,bioactive set
IMG33093,CCCCCC(=O)CC[C@H]1C(=O)CC(O)C1CCCCCCC(=O)O,1.456212,bioactive set
IMG33076,NC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1ccccc1,0.57666,bioactive set
IMG33130,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,-0.323304,bioactive set
IMG33312,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,0.067333,bioactive set
IMG33209,CCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C\C=C\CCCC(=O)O,-0.920386,bioactive set
IMG33246,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC,0.46124,bioactive set
IMG33200,CCCCC[C@@H](O)/C=C/[C@H]1CC[C@@H](O)[C@H]1CCCCCCC(=O)O,0.651682,bioactive set
IMG33294,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O,2.587832,bioactive set
IMG33193,O[C@@H](/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O)COc1ccccc1,-0.154947,bioactive set
IMG33277,OC(=O)CCSC(SCCC(=O)N(C)C)c1cccc(\C=C/c2ccc3ccc(Cl)cc3n2)c1,-0.585732,bioactive set
IMG33186,OC(CCc1ccccc1)CC[C@H]1C(O)CC(O)C1C\C=C\CCCC(=O)O,-0.018519,bioactive set
IMG33178,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12,0.416128,bioactive set
IMG33318,CCCCCCCCCCCCCCC(F)C(=O)O,-0.229884,bioactive set
IMG33216,[Na+].[O-]C(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](O)[C@@H]1\C=C\[C@H](O)COc1cccc(Cl)c1,-0.974605,bioactive set
IMG33299,CCCCC\C=C\C\C=C\CCCCCCCC(=O)O,0.069086,bioactive set
IMG33258,CCCCCCCCCCCCCC(=O)OCC,0.701292,bioactive set
IMG33175,CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\C(=O)CCc1ccccc1,-0.084464,bioactive set
IMG33089,CCCCC[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)O,0.352271,bioactive set
IMG33072,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(=O)CCc1ccccc1,-1.553148,bioactive set
IMG33300,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O,-0.273578,bioactive set
IMG33212,CCCCC[C@H](O)/C=C/[C@H]1CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,1.323891,bioactive set
IMG33280,CCCCCCCC/C=C\CCCCCCCC(=O)NC(CO)C(=O)O,-0.379301,bioactive set
IMG33196,OC(=O)CCCCCCC1C(=O)NC(=O)N1CC[C@H](O)C1CCCCC1,0.242767,bioactive set
IMG33302,CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O,-0.248983,bioactive set
IMG33204,CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)C[C@@H](O)[C@H]1C/C=C\CCCCCC(=O)O,1.623882,bioactive set
IMG33181,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCC(=O)O,-2.633075,bioactive set
IMG33278,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,0.878885,bioactive set
IMG33157,OCC(CO)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)C1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,-0.646673,bioactive set
IMG33308,CCCCCCCC/C=C/CCCCCCCC(=O)O,-0.938524,bioactive set
IMG33174,COC(=O)CCC/C=C\C[C@H]1C(O)CC(O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,-0.065119,bioactive set
IMG33253,Cl.OC(=O)CCCCCC(=O)[C@H](C)N,-1.220187,bioactive set
IMG33233,CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,1.127674,bioactive set
IMG33266,CCCC/C=C/C=C\C=C\CCCCCCCC(=O)OC,-0.760956,bioactive set
IMG33158,OCC(CO)NC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)C1\C=C\[C@@H](O)CCc1ccccc1,0.073198,bioactive set
IMG33255,CCCCCCCCCCCCCCCCC/C=C/C(=O)O,1.623952,bioactive set
IMG33225,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C\C(=C\CCCC(=O)O)\C[C@H]12,0.792052,bioactive set
IMG33272,CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)OCC,-1.607713,bioactive set
IMG33273,CCCCCCC(O)C/C=C\CCCCCCCC(=O)OC,-0.766761,bioactive set
IMG33257,OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C2)C1,0.730515,bioactive set
IMG33191,CCCCC[C@](C)(O)\C=C\[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,1.502902,bioactive set
IMG33184,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O,0.090986,bioactive set
IMG33301,CC/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O,-1.792534,bioactive set
IMG33207,CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(O)[C@H]1C\C=C\CCCC(=O)O,0.285505,bioactive set
IMG33320,CCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OCC,-0.896983,bioactive set
IMG33198,CCCCC[C@@H](O)/C=C/C1[C@@H](O)C[C@@H](O)[C@H]1CCCCC(OC)CC(=O)O,-0.31595,bioactive set
IMG33296,CCCCCC#CCC#CCC#CCC#CCCCC(=O)O,-0.011601,bioactive set
IMG33218,OC(=O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,1.873111,bioactive set
IMG33077,CCNC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1CCC(O)CCc1ccccc1,0.88966,bioactive set
IMG33236,OC(CCc1ccccc1)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,-1.086473,bioactive set
IMG33084,C[C@@H](O)CCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,0.945387,bioactive set
IMG33139,CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.419819,bioactive set
IMG33044,CCCCCC(=O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,0.973022,bioactive set
IMG33131,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-0.616127,bioactive set
IMG33060,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)C1\C=C\C(O)COc1cccc(c1)C(F)(F)F,-1.469291,bioactive set
IMG33147,O[C@@H](COc1ccccc1)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NS(=O)(=O)C,-0.908264,bioactive set
IMG33303,CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O,-1.685785,bioactive set
IMG33092,OC(=O)CCC/C=C\C[C@@H]1C(=O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CC1CCCCC1,0.887306,bioactive set
IMG33075,CCNC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1ccccc1,-1.100183,bioactive set
IMG33068,OC(CCc1ccccc1)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,-0.786913,bioactive set
IMG33244,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)CC,-1.591082,bioactive set
IMG33168,CCCCCC(O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@H]1C/C=C\CCCC(=O)O)C2(C)C,0.47233,bioactive set
IMG33032,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)[C@H]1C/C=C\CCCC(=O)O,0.081278,bioactive set
IMG33119,CCCCC[C@@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,-0.162045,bioactive set
IMG33009,CCCCCC(O)/C=C/[C@H]1C(O)C[C@@H](O)[C@H]1CCCCCCC(=O)O,0.121416,bioactive set
IMG33095,CCCCC[C@@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,-0.897179,bioactive set
IMG33001,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)NC(CO)CO,0.720201,bioactive set
IMG33024,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)N(C)C,-0.029078,bioactive set
IMG33111,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,1.462904,bioactive set
IMG33103,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO,2.768802,bioactive set
IMG33088,CCCCCC(O)/C=C/[C@H]1C(O)CC(=O)C1C/C=C\CCCC(=O)NCCCCCNC(=O)CCCCC1SCC2NC(=O)NC12,-0.839709,bioactive set
IMG33071,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(=O)CCc1ccccc1,0.37351,bioactive set
IMG33064,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\[C@H](O)COc1cccc(c1)C(F)(F)F,-1.070159,bioactive set
IMG33151,O[C@@H](CCC[C@@H](C)O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-1.533217,bioactive set
IMG33080,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\[C@H](O)CCc1ccccc1,-1.184422,bioactive set
IMG33135,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(cc1)NC(=O)c1ccccc1,4.404185,bioactive set
IMG33040,CCCCCC(O)/C=C/C1[C@@H](O)CC(O)C1C/C=C\CCCC(=O)NCCO,-0.623335,bioactive set
IMG33127,OC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)Cc1ccccc1,1.973058,bioactive set
IMG33056,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)COc1ccccc1,-0.070113,bioactive set
IMG33143,CCCCC[C@@](C)(O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,1.434713,bioactive set
IMG33048,OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)C1CCCCC1,-0.657026,bioactive set
IMG33035,CCCCCC(=O)\C=C/[C@H]1[C@H](O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)O,-0.081278,bioactive set
IMG33122,CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,-0.611844,bioactive set
IMG33004,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1CC(=O)CCC,-0.222014,bioactive set
IMG33011,CCCCCC(=O)CC[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,0.122999,bioactive set
IMG33098,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NC(CO)CO,2.920634,bioactive set
IMG33019,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCCOC,0.478987,bioactive set
IMG33106,CCCCCC(=O)CC[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,-0.512393,bioactive set
IMG33027,CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)CC(O)[C@H]1C\C=C\CCCC(=O)O,0.054574,bioactive set
IMG33114,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCCC(=O)O,2.203112,bioactive set
IMG33319,CCCCCCCCCCCCC(O)C(=O)O,-0.067217,bioactive set
IMG33229,[Na+].CC#CCC(C)[C@H](O)/C=C/C1[C@H](O)C[C@@H]2Oc3c(CCCC(=O)[O-])cccc3[C@H]12,-1.330413,bioactive set
IMG33292,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C,-1.249375,bioactive set
IMG33234,CCCCCC(O)/C=C/[C@H]1C(O)CC2OC(=O)CC12,0.569612,bioactive set
IMG33038,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-].OCC([NH3+])(CO)CO,-0.096556,bioactive set
IMG33125,CCCC1(CCC1)[C@H](O)C/C=C/[C@H]1C(O)CC(=O)C1C/C=C\CCCC(=O)O,0.029434,bioactive set
IMG33030,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)[C@H]1C/C=C\CC(=O)O,-0.740363,bioactive set
IMG33117,CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,2.310938,bioactive set
IMG33022,CCCCCC(O)/C=C/C1C(O)CC(O)C1C/C=C\CCCC(=O)N(CC)CC,1.202334,bioactive set
IMG33109,CCCCC[C@](C)(O)\C=C\[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.210954,bioactive set
IMG33014,CC(O)CCCC(O)/C=C/[C@H]1C(O)CC(O)C1CCCCCCC(=O)O,-0.959182,bioactive set
IMG33101,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,0.197064,bioactive set
IMG33007,CCCCCC(=O)CC[C@H]1C(O)CC(O)C1CC(=O)CCCCC(=O)O,0.173055,bioactive set
IMG33221,CCCCCC(O)CCC1CCC(=O)N1CCCCCCC(=O)O,-1.912242,bioactive set
IMG33052,CCCCC[C@@H](O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,0.446914,bioactive set
IMG33155,CC/C=C/C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,1.54039,bioactive set
IMG33238,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CO)C(=O)O,-0.75766,bioactive set
IMG33192,CCCCC(C)(C)[C@@H](O)\C=C\[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,2.203387,bioactive set
IMG33247,CCCCC/C=C\C/C=C\C/C=C\CCCC/C=C\CCC(=O)OC,-0.463204,bioactive set
IMG33199,CCCCC[C@@H](O)/C=C/[C@H]1CC[C@@H](O)[C@H]1CCCCCCC(=O)O,-0.560005,bioactive set
IMG33173,CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O,0.886865,bioactive set
IMG33269,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@]1(C)CCC[C@]2(C)c3ccc(cc3CC[C@@H]12)C(C)C,-0.197064,bioactive set
IMG33185,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@H](O)C[C@H](F)[C@@H]1\C=C\[C@H](O)C1Cc2ccccc2C1,-0.368476,bioactive set
IMG33307,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC,-0.528833,bioactive set
IMG33208,CCCCC[C@H](O)/C=C/[C@H]1C2COC(C2)[C@@H]1C/C=C\CCCC(=O)O,1.27381,bioactive set
IMG33261,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC,0.011601,bioactive set
IMG33211,CCCCC[C@H](O)/C=C/[C@H]1C2OCC(C2)[C@@H]1C\C=C\CCCC(=O)O,-1.34543,bioactive set
IMG33243,CCCCCCCC/C=C\CCCCCCCCC(=O)Nc1c(cccc1C(C)C)C(C)C,-0.969741,bioactive set
IMG33188,CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,-0.648736,bioactive set
IMG33180,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)C1\C=C\[C@@H](O)C1Cc2ccccc2C1,-0.090986,bioactive set
IMG33256,O=C(NCCCCCCCCCCCC(=O)O)NC1CCCCC1,-0.866568,bioactive set
IMG33203,CCCC[C@@H](C)C[C@@H](O)/C=C/C1[C@@H](O)C[C@@H](O)[C@H]1CCCCCCC(=O)O,-0.758196,bioactive set
IMG33293,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)C(=O)O,-0.750677,bioactive set
IMG33195,O[C@H](CCc1ccccc1)CC[C@H]1C=CC(=O)[C@H]1C/C=C\CCCC(=O)O,-0.087574,bioactive set
IMG33252,CCCCCCCCCSCCCCCCCC(=O)O,-0.409325,bioactive set
IMG33159,OCC(CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)C1\C=C\[C@@H](O)CCc1ccccc1,0.547933,bioactive set
IMG33274,CCCCCC/C=C\CCCCCCCC(=O)O,-0.253036,bioactive set
IMG33228,[K+].CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)Cc2c1cc(CCCC(=O)[O-])n2c1ccccc1,-0.408294,bioactive set
IMG33259,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC,0.180133,bioactive set
IMG33316,CC(CCCC(C)CCCC(C)C)CCCC(C)CC(=O)O,0.662471,bioactive set
IMG33219,CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COc1cccc(c1)C(F)(F)F,0.07678,bioactive set
IMG33167,OC(=O)CCC/C=C\C[C@@H]1C(O)C[C@H](O)[C@@H]1\C=C\[C@H](O)CCc1ccccc1,0.860998,bioactive set
IMG33164,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)[C@H]1C/C=C\CCCC(=O)O,0.682934,bioactive set
IMG33305,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,-1.843397,bioactive set
IMG33242,CCCCCCCCCCCCCCCC(=O)O,1.304551,bioactive set
IMG33276,CCCCCCCCCCCCCCCCCC(=O)O,1.638028,bioactive set
IMG33172,COC(=O)CCCCCC[C@H]1C(O)CC(O)[C@@H]1CCC(O)C#Cc1ccccc1F,-0.278928,bioactive set
IMG33283,CC(CCSCC(=O)O)CC/C=C(\C)/CCC=C(C)C,-0.030966,bioactive set
IMG33160,OC(=O)CCC/C=C/C[C@H]1C(O)CC(O)[C@@H]1\C=C\[C@@H](O)COc1cccc(Cl)c1,-0.386819,bioactive set
IMG33268,CCCC/C=C\CCCCCCCC(=O)OC,-0.243989,bioactive set
IMG33232,CCCCC[C@H](O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)C2(C)C,0.380413,bioactive set
IMG33267,CCCC\C=C\C=C\C=C\CCCCCCCC(=O)OCC,-0.180133,bioactive set
IMG33254,CCCCCCCCCCCCCCCCC/C=C\C(=O)O,-0.026072,bioactive set
IMG33224,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]2C/C(=C\CCCC(=O)O)/C[C@H]12,0.003757,bioactive set
IMG33067,O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,-0.740298,bioactive set
IMG33154,CC/C=C\C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,-1.121287,bioactive set
IMG33214,CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,-0.62618,bioactive set
IMG33298,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,-1.223879,bioactive set
IMG33314,CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O,0.323714,bioactive set
IMG33043,CCCCCC(=O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-2.796593,bioactive set
IMG33083,OC(CCc1cccc(c1)C(F)(F)F)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,0.417515,bioactive set
IMG33138,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)OC(C)C,-1.174955,bioactive set
IMG33239,CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC,0.44491,bioactive set
IMG33215,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](F)[C@@H]1\C=C\[C@H](O)C1Cc2ccccc2C1,0.154782,bioactive set
IMG33183,CCCCC[C@@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)C(=O)O,-0.519406,bioactive set
IMG33282,CCCCCCC(=O)CCCCCC/C=C/C[C@H](O)[C@@H](O)[C@@](N)(CO)C(=O)O,-1.151953,bioactive set
IMG33190,CCCCC/C=C/C=C1\C=CC(=O)[C@H]\1C/C=C\CCCC(=O)O,0.359059,bioactive set
IMG33281,C/C(=C\CSc1ccccc1C(=O)N)/CC/C=C(\C)/CCC=C(C)C,-3.107729,bioactive set
IMG33177,OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCOc1ccccc1,-2.444627,bioactive set
IMG33284,CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O,-1.541197,bioactive set
IMG33206,CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](O)C[C@H]2OC(=O)CCCC=CC[C@@H]12,0.126495,bioactive set
IMG33047,CCCCCCCC(=O)CC[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)NCC,-0.700035,bioactive set
IMG33055,CCCCC(C)(C)C(O)\C=C\[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-0.769677,bioactive set
IMG33142,CCCCCC(=O)\C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,0.078593,bioactive set
IMG33039,CCCCC(C)(C)C(O)\C=C\[C@H]1C(O)C[C@@H](O)C1C/C=C\CCCC(=O)O,-0.994621,bioactive set
IMG33126,CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,3.858682,bioactive set
IMG33079,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(O)CCc1ccccc1,-0.119493,bioactive set
IMG33134,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc1ccc(cc1)NC(=O)C,0.668052,bioactive set
IMG33063,CC(C)OC(=O)CCC/C=C\CC1C(O)CC(O)[C@@H]1\C=C\C(=O)COc1cccc(c1)C(F)(F)F,-0.415577,bioactive set
IMG33150,O=C(CCCCC(=O)O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCC(=O)O,-0.222079,bioactive set
IMG33000,CCCCCC(O)/C=C/C1C(O)CC(O)C1C/C=C\CCCC(=O)OCC(O)CO,-1.0873,bioactive set
IMG33008,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)[C@H]1CCCCCCC(=O)O,0.160477,bioactive set
IMG33094,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)OC,0.208785,bioactive set
IMG33015,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)O,-1.042854,bioactive set
IMG33102,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO,0.058537,bioactive set
IMG33023,CCCCCC(O)/C=C/[C@H]1C(O)CC(O)C1C/C=C\CCCC(=O)OC(C)C,-1.097954,bioactive set
IMG33110,OC(=O)CCC/C=C\C[C@@H]1[C@H](O)CC(=O)[C@@H]1\C=C\[C@H](O)CCc1ccccc1,-0.549771,bioactive set
IMG33031,CCCCC/C=C\C[C@H]1C(O)CC(O)[C@H]1\C=C\C(O)CCCC(=O)O,0.366547,bioactive set
IMG33118,CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,1.55944,bioactive set