diff --git "a/delaney_train.csv" "b/delaney_train.csv" new file mode 100644--- /dev/null +++ "b/delaney_train.csv" @@ -0,0 +1,903 @@ +smiles,selfies,target +CC(C)=CCCC(C)=CC=O,[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O],0.3904129382012304 +C=CCCC,[C][=C][C][C][C],0.09042127623869618 +CCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C],-2.464346425635788 +CC(C)Cl,[C][C][Branch1][C][C][Cl],0.7049203257425969 +CCC(C)CO,[C][C][C][Branch1][C][C][C][O],1.1597463938793422 +CCCCCCCCCC(C)O,[C][C][C][C][C][C][C][C][C][C][Branch1][C][C][O],-0.0353816787778503 +CCOP(=S)(OCC)SCSCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C],-0.6014949763523101 +CCCCCCCO,[C][C][C][C][C][C][C][O],0.5113773180248329 +CCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],-0.14666890821556458 +CCOP(=S)(OCC)SCSC(C)(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C],-0.9135830762972043 +C=C(Cl)Cl,[C][=C][Branch1][C][Cl][Cl],0.5936330963048826 +CCCCC=O,[C][C][C][C][C][=O],0.9758805365474663 +CCCCCCCI,[C][C][C][C][C][C][C][I],-0.9401952398583967 +C=CCCCO,[C][=C][C][C][C][O],1.3145808000535535 +CC(C)OC=O,[C][C][Branch1][C][C][O][C][=O],1.0823291907922366 +CCCCCC(C)O,[C][C][C][C][C][C][Branch1][C][C][O],0.6371802730413795 +C#CCCCCCC,[C][#C][C][C][C][C][C][C],-0.38375909266982555 +CC(C)CCC(C)(C)C,[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C],-1.0563210444890552 +CCCC(C)=O,[C][C][C][C][Branch1][C][C][=O],1.295226499281777 +CCCOC(=O)CC,[C][C][C][O][C][=Branch1][C][=O][C][C],0.9903962621262988 +CCC(Br)(CC)C(=O)NC(N)=O,[C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O],0.09042127623869618 +CCCCC(=O)OCC,[C][C][C][C][C][=Branch1][C][=O][O][C][C],0.2984800095352925 +CC(=O)OCCC(C)C,[C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C],0.4581529909024478 +CCCBr,[C][C][C][Br],0.5500859195683857 +COP(=S)(OC)SCC(=O)N(C)C=O,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=O],0.421863676955367 +NC(N)=S,[N][C][Branch1][C][N][=S],1.541993834121926 +ClC(Cl)(Cl)C(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],-0.38859766786276956 +CCC[N+](=O)[O-],[C][C][C][N+1][=Branch1][C][=O][O-1],1.0000734125121868 +CCCOC(C)C,[C][C][C][O][C][Branch1][C][C][C],0.7387903520932055 +ClCCl,[Cl][C][Cl],1.0823291907922366 +COC=O,[C][O][C][=O],1.6677967891384726 +CC(C)C,[C][C][Branch1][C][C][C],0.15332275374696963 +CCCCC,[C][C][C][C][C],-0.15150748340850878 +C=C(C)CCC,[C][=C][Branch1][C][C][C][C][C],-0.07892885551434713 +CC(C)C(C)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C],-0.9353566646654526 +C=CCCCCCCCC,[C][=C][C][C][C][C][C][C][C][C],-1.2788955033644838 +CC(=O)OCC(COC(C)=O)OC(C)=O,[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O],1.096844916371069 +CCCCCCCBr,[C][C][C][C][C][C][C][Br],-0.7563293825265209 +CCOC(=O)CC(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C],0.9903962621262988 +C/C=C/CC,[C][/C][=C][/C][C],0.15816132893991364 +ClC=C(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][Cl],0.4387986901306714 +CO,[C][O],2.1468157332399382 +CCC(C)=O,[C][C][C][Branch1][C][C][=O],1.638765337980808 +CCCCCCO,[C][C][C][C][C][C][O],0.7871761040226466 +CCCCCCl,[C][C][C][C][C][Cl],0.06622840027397577 +C=CC=C,[C][=C][C][=C],0.48234586686716824 +CCCOC(C)=O,[C][C][C][O][C][Branch1][C][C][=O],1.0387820140557396 +NC(=O)CCl,[N][C][=Branch1][C][=O][C][Cl],1.3774822775618267 +CCCCCC=O,[C][C][C][C][C][C][=O],0.7581446528649819 +CC(C)=CCC/C(C)=C\CO,[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O],0.19686993048346646 +CC[N+](=O)[O-],[C][C][N+1][=Branch1][C][=O][O-1],1.2807107737029446 +CCCC(C)(COC(N)=O)COC(N)=O,[C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O],0.5128288905827162 +CI,[C][I],0.903301908653305 +CCCCC(=O)CCCC,[C][C][C][C][C][=Branch1][C][=O][C][C][C][C],0.13880702816813723 +CCC(C)CC,[C][C][C][Branch1][C][C][C][C],-0.39343624305571373 +N#CCCl,[N][#C][C][Cl],1.3426445361726291 +CCCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],-0.45149914537104274 +CCC(C)Cl,[C][C][C][Branch1][C][C][Cl],0.4387986901306714 +C#CCCCC,[C][#C][C][C][C][C],0.2452556824129075 +C#CCCCCCCC,[C][#C][C][C][C][C][C][C][C],-0.6643964538605833 +CC(C)OC(C)C,[C][C][Branch1][C][C][O][C][Branch1][C][C][C],0.8549161567238639 +CNN,[C][N][N],2.035528503802224 +C#CC,[C][#C][C],1.1887778450370068 +CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,[C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],-0.26182699780763413 +C=CC=O,[C][=C][C][=O],1.6629582139455283 +CCCCl,[C][C][C][Cl],0.6758888745849323 +CCOC(C)=O,[C][C][O][C][Branch1][C][C][=O],1.3678051271759384 +CCCC(C)(C)C,[C][C][C][C][Branch1][C][C][Branch1][C][C][C],-0.7224593561759126 +CCCCOC(=O)CCCCCCCCC(=O)OCCCC,[C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C],-0.4979494672233062 +C=CC(=C)C,[C][=C][C][=Branch1][C][=C][C],0.4049286637800628 +C=CC(C)(O)CCC=C(C)C,[C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C],0.4242829645518391 +OCC(O)C(O)C(O)C(O)CO,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],1.4161908791053794 +CCCC(=O)CCC,[C][C][C][C][=Branch1][C][=O][C][C][C],0.7581446528649819 +CC(=O)C(C)(C)C,[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],1.0387820140557396 +N#CC(Cl)(Cl)Cl,[N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.33815632611743407 +CCCCCCCCC(C)=O,[C][C][C][C][C][C][C][C][C][Branch1][C][C][=O],-0.20957038572383782 +CSC,[C][S][C],1.1694235442652303 +CCOC(N)=O,[C][C][O][C][Branch1][C][N][=O],1.7984383193479634 +CC(C)C(O)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C],0.7968532544085347 +CCCCBr,[C][C][C][C][Br],0.2404171072199633 +CC(=O)CC(C)C,[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C],1.0291048636698517 +OCC(O)C(O)C(O)C(O)CO,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O],1.9145641239786217 +CCS,[C][C][S],1.096844916371069 +ClCC(Cl)Cl,[Cl][C][C][Branch1][C][Cl][Cl],0.6710502993919881 +CCCCCCCCl,[C][C][C][C][C][C][C][Cl],-0.5482706492299249 +ClC(Cl)C(Cl)Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl],0.5452473443754415 +CCN(CC)C(=O)C(Cl)=CCOP(=O)(OC)OC,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],1.6402169105386912 +CCCCCCCl,[C][C][C][C][C][C][Cl],-0.12247603225084416 +CCCCCCCCCCCCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],-2.6453091378518976 +CC(Cl)Cl,[C][C][Branch1][C][Cl][Cl],0.7629832280579261 +ClC(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.2694485583776279 +COC(C)(C)C,[C][O][C][Branch1][C][C][Branch1][C][C][C],1.2710336233170565 +CCCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],-1.9998432071131549 +CCC(C)(C)CO,[C][C][C][Branch1][C][C][Branch1][C][C][C][O],0.8839476078815285 +CCCOC(=O)CCC,[C][C][C][O][C][=Branch1][C][=O][C][C][C],0.5404087691824975 +CCCOC=O,[C][C][C][O][C][=O],1.150069243493454 +CC(C)CC(C)C,[C][C][Branch1][C][C][C][C][Branch1][C][C][C],-0.6740736042464713 +CCCCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],-0.5966564011593657 +CCCOCC,[C][C][C][O][C][C],1.0678134652134041 +CC(C)O,[C][C][Branch1][C][C][O],1.5952181612443113 +ClC(Br)Br,[Cl][C][Branch1][C][Br][Br],0.46783014128833605 +CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=Branch1][C][=O][O][C][C],-0.24344041207444664 +C/C=C/C=O,[C][/C][=C][/C][=O],1.541993834121926 +CCCCCC(=O)OC,[C][C][C][C][C][C][=Branch1][C][=O][O][C],0.48234586686716824 +CCC(=O)OC,[C][C][C][=Branch1][C][=O][O][C],1.3194193752464973 +CCCC(=O)OC,[C][C][C][C][=Branch1][C][=O][O][C],0.4581529909024478 +CCCCCC(=O)OCC,[C][C][C][C][C][C][=Branch1][C][=O][O][C][C],0.25009425760585147 +C=CCCCCCC,[C][=C][C][C][C][C][C][C],-0.7611679577194654 +CCCC(O)CC,[C][C][C][C][Branch1][C][O][C][C],1.0000734125121868 +CCCCCCCC(C)O,[C][C][C][C][C][C][C][C][Branch1][C][C][O],0.06138982508103156 +CCCC(=O)CC,[C][C][C][C][=Branch1][C][=O][C][C],0.9855576869333545 +ClCBr,[Cl][C][Br],0.95652623577569 +CCN(CC)C(=S)SSC(=S)N(CC)CC,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],-0.9643881158231176 +CCCCCCCCO,[C][C][C][C][C][C][C][C][O],0.23073995683407508 +CCSCC,[C][C][S][C][C],0.7387903520932055 +ClCCCl,[Cl][C][C][Cl],0.8742704574956403 +CCC(C)(C)Cl,[C][C][C][Branch1][C][C][Branch1][C][C][Cl],0.17267705451874604 +ClCCBr,[Cl][C][C][Br],0.7484675024790938 +C=CCCCCCCC,[C][=C][C][C][C][C][C][C][C],-1.0563210444890552 +CCC(C)(O)CC,[C][C][C][Branch1][C][C][Branch1][C][O][C][C],1.2129707210017273 +CCCCC(C)O,[C][C][C][C][C][Branch1][C][C][O],0.95652623577569 +CCCCCO,[C][C][C][C][C][O],1.096844916371069 +N#CCCCl,[N][#C][C][C][Cl],1.246840747352336 +CC(C)C(C)O,[C][C][Branch1][C][C][C][Branch1][C][C][O],1.300065074474721 +CCCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],-0.8821323375430679 +CC(C)CBr,[C][C][Branch1][C][C][C][Br],0.21138565606229867 +CCI,[C][C][I],0.612987397076659 +CCCCCCBr,[C][C][C][C][C][C][Br],-0.45633772056398697 +CCCC(C)C,[C][C][C][C][Branch1][C][C][C],-0.4224676942133784 +BrC(Br)Br,[Br][C][Branch1][C][Br][Br],0.46299156609539194 +COP(=O)(OC)C(O)C(Cl)(Cl)Cl,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl],1.2807107737029446 +CC(C)Br,[C][C][Branch1][C][C][Br],0.617825972269603 +CC(C)CC(C)(C)C,[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],-0.9063252135077883 +CCC,[C][C][C],0.44847584051655964 +C=COCC,[C][=C][O][C][C],0.9758805365474663 +C#CCC,[C][#C][C][C],0.7871761040226466 +CCCCC(C)(O)CC,[C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],0.612987397076659 +CC#N,[C][C][#N],1.5129623829642616 +ClCC(Cl)(Cl)Cl,[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.3323500358859011 +CCCCO,[C][C][C][C][O],1.3871594279477149 +CC(C)CCO,[C][C][Branch1][C][C][C][C][O],1.1403920931075657 +C=C(C)C,[C][=C][Branch1][C][C][C],0.2597714079917397 +C=C(C)C(=C)C,[C][=C][Branch1][C][C][C][=Branch1][C][=C][C],0.22590138164113108 +CCCI,[C][C][C][I],0.2791257087635161 +CCCO,[C][C][C][O],1.687151089910249 +CCCC(C)O,[C][C][C][C][Branch1][C][C][O],1.246840747352336 +ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],-0.9934195669807819 +CCC(C)CCO,[C][C][C][Branch1][C][C][C][C][O],1.0436205892486838 +CCCCI,[C][C][C][C][I],-0.045058829163738504 +CCCCCCCC(=O)OCC,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],-0.25311756246033484 +CCSSCC,[C][C][S][S][C][C],0.21622423125524287 +CCOCCOCC,[C][C][O][C][C][O][C][C],1.0145891380910192 +C=CCCCCC,[C][=C][C][C][C][C][C],-0.41762911902043415 +CCCCN(CC)C(=O)SCCC,[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C],-0.3208576151615521 +CCCCOC=O,[C][C][C][C][O][C][=O],0.7242746265143732 +ClC(Cl)Br,[Cl][C][Branch1][C][Cl][Br],0.6420188482343235 +CBr,[C][Br],1.004911987705131 +C=CC(C)C,[C][=C][C][Branch1][C][C][C],0.06622840027397577 +CC,[C][C],0.7291132017073173 +CC(N)=O,[C][C][Branch1][C][N][=O],2.1516543084328825 +CC(O)C(C)(C)C,[C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C],1.0871677659851806 +CCCC(=O)OCC,[C][C][C][C][=Branch1][C][=O][O][C][C],0.7291132017073173 +CCCCCCCCCO,[C][C][C][C][C][C][C][C][C][O],-0.06925170512845892 +BrCBr,[Br][C][Br],0.8210461303732552 +CCSC(=O)N(CC(C)C)CC(C)C,[C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C],-0.39343624305571373 +O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],[O][=N+1][Branch1][C][O-1][O][C][C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],0.3129957351141247 +CCCCCl,[C][C][C][C][Cl],0.4049286637800628 +CCNC(=S)NCC,[C][C][N][C][=Branch1][C][=S][N][C][C],0.6807274497778764 +CCCCC(=O)OC,[C][C][C][C][C][=Branch1][C][=O][O][C],0.7387903520932055 +CCCCCOC(=O)CC,[C][C][C][C][C][O][C][=Branch1][C][=O][C][C],0.7678218032508701 +CCBr,[C][C][Br],0.859754731916808 +CCC#CCC,[C][C][C][#C][C][C],0.4242829645518391 +C=C(C)CC,[C][=C][Branch1][C][C][C][C],0.06622840027397577 +CCOC(C)OCC,[C][C][O][C][Branch1][C][C][O][C][C],1.1791006946511184 +CCCCOCCO,[C][C][C][C][O][C][C][O],1.1839392698440627 +ClCCCCl,[Cl][C][C][C][Cl],0.6033102466907707 +CC(C)C(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][C],-0.3789205174768813 +C=CCC,[C][=C][C][C],0.44847584051655964 +FC(F)(Cl)C(F)(Cl)Cl,[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl],-0.08376743070729133 +CCC#N,[C][C][C][#N],1.5226395333501495 +OCC(O)CO,[O][C][C][Branch1][C][O][C][O],1.929079849557454 +CCCCOC,[C][C][C][C][O][C],0.908140483846249 +CC(=O)N(C)C,[C][C][=Branch1][C][=O][N][Branch1][C][C][C],1.9242412743645099 +C=C,[C][=C],1.1936164202299508 +CC(C)(C)CCO,[C][C][Branch1][C][C][Branch1][C][C][C][C][O],1.1452306683005098 +CC(C)SC(C)C,[C][C][Branch1][C][C][S][C][Branch1][C][C][C],0.30331858472823653 +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],-1.2934112289433162 +CCCC(C)(C)CO,[C][C][C][C][Branch1][C][C][Branch1][C][C][C][O],0.6516959986202118 +CCCOC,[C][C][C][O][C],1.198454995422895 +CC(=O)OC(C)C,[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],1.1210377923357893 +C=CCl,[C][=C][Cl],0.5404087691824975 +BrC(Br)(Br)Br,[Br][C][Branch1][C][Br][Branch1][C][Br][Br],-0.13215318263673237 +CCCCCCCCC,[C][C][C][C][C][C][C][C][C],-1.4579227855034154 +CCCCCC(C)C,[C][C][C][C][C][C][Branch1][C][C][C],-1.0708367700678876 +CCC(O)C(C)C,[C][C][C][Branch1][C][O][C][Branch1][C][C][C],1.0484591644416281 +CCCCCCC,[C][C][C][C][C][C][C],-0.8047151344559622 +CCCCCC(C)=O,[C][C][C][C][C][C][Branch1][C][C][=O],0.6855660249708205 +COP(=O)(NC(C)=O)SC,[C][O][P][=Branch1][C][=O][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C],1.6484424883666962 +CCCCSP(=O)(SCCCC)SCCCC,[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C],-1.099868221225552 +CC=C(C)C,[C][C][=C][Branch1][C][C][C],0.14848417855402543 +CCCC(C)(O)CC,[C][C][C][C][Branch1][C][C][Branch1][C][O][C][C],0.9129790590391931 +CCCCCCCC,[C][C][C][C][C][C][C][C],-1.1482539731549932 +CCC=O,[C][C][C][=O],1.6677967891384726 +ClC(Cl)Cl,[Cl][C][Branch1][C][Cl][Cl],0.8210461303732552 +CCCCC(C=O)CC,[C][C][C][C][C][Branch1][Ring1][C][=O][C][C],0.35654291185062176 +CCC(C=O)CC,[C][C][C][Branch1][Ring1][C][=O][C][C],0.6516959986202118 +CCCOCCC,[C][C][C][O][C][C][C],0.6033102466907707 +CCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],-1.4385684847316391 +NC(N)=O,[N][C][Branch1][C][N][=O],1.8516626464703483 +C#CCCC,[C][#C][C][C][C],0.5936330963048826 +CCCCCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],-2.677243734125329 +CC(C)CCOC=O,[C][C][Branch1][C][C][C][C][O][C][=O],0.6516959986202118 +CCOP(=O)(OCC)OCC,[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],1.5952181612443113 +CC(C)[N+](=O)[O-],[C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1],1.0871677659851806 +OCC(O)C(O)CO,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][O],1.7258596914538016 +CNC(=O)C=C(C)OP(=O)(OC)OC,[C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],1.7021506730083755 +CCC(C)C(C)C,[C][C][C][Branch1][C][C][C][Branch1][C][C][C],-0.6837507546323598 +C#CCCCCC,[C][#C][C][C][C][C][C],-0.06925170512845892 +CC(C)CCl,[C][C][Branch1][C][C][C][Cl],0.419444389358895 +CCCCCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],-0.8821323375430679 +CCCSCCC,[C][C][C][S][C][C][C],0.13880702816813723 +CCCCCBr,[C][C][C][C][C][Br],-0.10312173147906775 +C/C=C/CCCC,[C][/C][=C][/C][C][C][C],-0.461176295756931 +CC(Cl)(Cl)Cl,[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.419444389358895 +CCOCC,[C][C][O][C][C],1.343612251211218 +COCOC,[C][O][C][O][C],1.6194110372090316 +CCC(C)O,[C][C][C][Branch1][C][C][O],1.6145724620160875 +C=CCSS(=O)CC=C,[C][=C][C][S][S][=Branch1][C][=O][C][C][=C],0.9855576869333545 +CC(C)COC=O,[C][C][Branch1][C][C][C][O][C][=O],0.8984633334603608 +CCCCCC,[C][C][C][C][C][C],-0.4708534461428192 +COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][Branch1][C][Br][C][Branch1][C][Cl][Branch1][C][Cl][Br],0.28396428395646034 +CC(C)CC(C)(C)O,[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O],0.9420105101968578 +CCC(C)(C)C,[C][C][C][Branch1][C][C][Branch1][C][C][C],-0.33053476554744027 +C=CCC=C,[C][=C][C][C][=C],0.37589721262239817 +CCCCCC(O)CC,[C][C][C][C][C][C][Branch1][C][O][C][C],0.42912153974478323 +CCCC(C)CO,[C][C][C][C][Branch1][C][C][C][O],0.8500775815309198 +CCCCC(C)(C)O,[C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],0.8645933071097521 +COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,[C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][C],-1.124061097190273 +CCOC(=O)CC,[C][C][O][C][=Branch1][C][=O][C][C],1.0678134652134041 +N#CN=C(N)N,[N][#C][N][=C][Branch1][C][N][N],1.2371635969664478 +O=[N+]([O-])C(Cl)(Cl)Cl,[O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.419444389358895 +CCCCCCC(=O)OCC,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C],0.06138982508103156 +COC(C)=O,[C][O][C][Branch1][C][C][=O],1.6097338868231434 +C=CC(O)CCC,[C][=C][C][Branch1][C][O][C][C][C],1.101683491564013 +CCCCOCCCC,[C][C][C][C][O][C][C][C][C],0.49202301725305647 +CCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][O],-0.9353566646654526 +CCCC(C)(C)O,[C][C][C][C][Branch1][C][C][Branch1][C][C][O],1.150069243493454 +CCCCCC(C)(C)O,[C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O],0.5549244947613298 +C,[C],0.951687660582746 +CCC(C)C(C)=O,[C][C][C][Branch1][C][C][C][Branch1][C][C][=O],1.0629748900204603 +C[N+](=O)[O-],[C][N+1][=Branch1][C][=O][O-1],1.5129623829642616 +CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,[C][C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl][C][Branch1][C][C][C],-0.9740652662090055 +C=CCCC=C,[C][=C][C][C][C][=C],0.09042127623869618 +C=CCCCC,[C][=C][C][C][C][C],-0.1757003593732292 +CCCCCCCC(C)=O,[C][C][C][C][C][C][C][C][Branch1][C][C][=O],0.13880702816813723 +C#C,[C][#C],1.5274781085430937 +CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],0.16880619436439076 +CC(Cl)CCl,[C][C][Branch1][C][Cl][C][Cl],0.612987397076659 +CCCC=C(C=O)CC,[C][C][C][C][=C][Branch1][Ring1][C][=O][C][C],0.19686993048346646 +CCOP(=S)(OCC)SCCSCC,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][C][S][C][C],-0.6595578786676394 +CCCCCCCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O],-1.685335819571788 +CC(C)I,[C][C][Branch1][C][C][I],0.37589721262239817 +CC(=O)C(C)C,[C][C][=Branch1][C][=O][C][Branch1][C][C][C],1.3290965256323857 +CCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],-2.677243734125329 +CCCCCCC(C)=O,[C][C][C][C][C][C][C][Branch1][C][C][=O],0.3952515133941746 +CCCCCCCCC(=O)OC,[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],-0.24827898726739064 +CCO,[C][C][O],1.9194026991715658 +CCCCCCCCBr,[C][C][C][C][C][C][C][C][Br],-1.0611596196819992 +CCC(O)CC,[C][C][C][Branch1][C][O][C][C],1.2710336233170565 +CC(C)CCCO,[C][C][Branch1][C][C][C][C][C][O],0.8355618559520875 +CCC(C)(C)O,[C][C][C][Branch1][C][C][Branch1][C][C][O],1.4597380558418762 +CCOC=O,[C][C][O][C][=O],1.4597380558418762 +CCCCS,[C][C][C][C][S],0.3323500358859011 +ClC(Cl)=C(Cl)Cl,[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl],0.15816132893991364 +CCC(=O)CC,[C][C][C][=Branch1][C][=O][C][C],1.2516793225452802 +C=CC#N,[C][=C][C][#N],1.4597380558418762 +CCCCC(C)=O,[C][C][C][C][C][Branch1][C][C][=O],1.0000734125121868 +CCCCC(C)CC,[C][C][C][C][C][Branch1][C][C][C][C],-1.1095453716114405 +BrCCBr,[Br][C][C][Br],0.5742787955331062 +C=CC(=O)OC,[C][=C][C][=Branch1][C][=O][O][C],1.2807107737029446 +CCC(O)(CC)CC,[C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][C],0.9758805365474663 +CC(C)C(=O)C(C)C,[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C],0.7581446528649819 +CSSC,[C][S][S][C],0.6904046001637646 +CCCCC(O)CC,[C][C][C][C][C][Branch1][C][O][C][C],0.6758888745849323 +CCCCC(CC)CO,[C][C][C][C][C][Branch1][Ring1][C][C][C][O],0.36622006223651 +CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,[C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Cl][C][Branch1][C][C][C],-0.6866538997481263 +CN(C)C(=S)SSC(=S)N(C)C,[C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C],-0.4998848973004838 +CCCCCCCCCCO,[C][C][C][C][C][C][C][C][C][C][O],-0.3692433670909931 +CCC(C)(C)CC,[C][C][C][Branch1][C][C][Branch1][C][C][C][C],-0.6595578786676394 +CNC(=O)C(C)SCCSP(=O)(OC)OC,[C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],1.9406924300205197 +CCCC=O,[C][C][C][C][=O],1.3823208527547708 +CCCC,[C][C][C][C],0.14364560336108143 +ClC(Cl)C(Cl)(Cl)Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl],0.12912987778224902 +CC(C)CO,[C][C][Branch1][C][C][C][O],1.435545179877156 +ICI,[I][C][I],0.2549328327987957 +CCCC(O)CCC,[C][C][C][C][Branch1][C][O][C][C][C],0.709758900935541 +CCCCCOC(C)=O,[C][C][C][C][C][O][C][Branch1][C][C][=O],0.4726687164812801 +FC(F)(Cl)C(F)(F)Cl,[F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][Cl],0.06138982508103156 +CC=CC=O,[C][C][=C][C][=O],1.541993834121926 +CN(C)C(=O)N(C)C,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C],1.8419854960844602 +C=C(Cl)CSC(=S)N(CC)CC,[C][=C][Branch1][C][Cl][C][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C],-0.25311756246033484 +CCCl,[C][C][Cl],0.8742704574956403 +C/C=C\CC,[C][/C][=C][\C][C],0.15816132893991364 +CNC(=O)ON=C(CSC)C(C)(C)C,[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring2][C][S][C][C][Branch1][C][C][Branch1][C][C][C],0.6033102466907707 +CCCCCCCCCCCCCCCCCCCC,[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C],-2.5669242197262037 +CCC(CC)CO,[C][C][C][Branch1][Ring1][C][C][C][O],0.8210461303732552 +Cl/C=C\Cl,[Cl][/C][=C][\Cl],0.7581446528649819 +CC(C)CC(C)O,[C][C][Branch1][C][C][C][C][Branch1][C][C][O],1.0000734125121868 +CC(C)(C)CO,[C][C][Branch1][C][C][Branch1][C][C][C][O],1.1936164202299508 +C=CC,[C][=C][C],0.8645933071097521 +CCCCCCC(C)O,[C][C][C][C][C][C][C][Branch1][C][C][O],0.37589721262239817 +CC(=O)OCC(C)C,[C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C],0.8016918296014789 +CC(C)C(C)(C)C,[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C],-0.7224593561759126 +FC(F)(F)C(Cl)Br,[F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br],0.5597630699542739 +CNC(=O)ON=C(SC)C(=O)N(C)C,[C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C],1.4384483249929223 +CCSCCSP(=S)(OC)OC,[C][C][S][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],-0.10844416419130631 +CCC(C)C,[C][C][C][Branch1][C][C][C],-0.15150748340850878 +N#Cc1ccccc1,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.903301908653305 +CCOc1ccc(NC(C)=O)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2],0.25009425760585147 +CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],[C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1],-1.2595412025927073 +CCc1ccc(CC)cc1,[C][C][C][=C][C][=C][Branch1][Ring1][C][C][C][=C][Ring1][Branch2],-0.4273062694063224 +CN(C)C(=O)SCCCCOc1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][S][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5129490503214329 +CC(=O)Nc1ccc(Br)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.10457330403695103 +Cc1ccccc1O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],1.0871677659851806 +Nc1ccc(O)cc1,[N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.0000734125121868 +Cc1ccc(C)cc1,[C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],0.046874099502199354 +CCc1ccccc1CC,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C],-0.19989323533794962 +O=[N+]([O-])c1cccc(Cl)c1Cl,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],-0.2966647391968317 +N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,[N][#C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][O][Cl],-1.341796980872757 +CC(C)c1ccccc1,[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.1950546601450056 +O=[N+]([O-])c1ccccc1O,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.5452473443754415 +N#Cc1cc(I)c(O)c(I)c1,[N][#C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2],-0.3595662167051049 +Oc1ccccc1,[O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.3871594279477149 +COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][C],-0.7572970975651101 +CCCCCCc1ccccc1,[C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1337382475761608 +Clc1cc(Cl)c(Cl)c(Cl)c1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],-1.3466355560657013 +O=[N+]([O-])c1cccc(O)c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],0.8984633334603608 +CCSCc1ccccc1OC(=O)NC,[C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][C],0.37589721262239817 +CC(C)(C)c1ccc(O)cc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.22106280644818688 +Clc1cccc(I)c1,[Cl][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1],-0.33053476554744027 +Cc1cccc(C)c1,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1],0.022681223537478944 +Oc1cccc(O)c1,[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.779084018576187 +COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][I][C][=C][Ring1][Branch2][Cl],-1.8159773497812788 +Cc1ccc(Cl)cc1,[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.10312173147906775 +CCCCOC(=O)c1ccc(N)cc1,[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-0.10408944651765646 +C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],[C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.5759840202112514 +Clc1ccc(Cl)c(Cl)c1Cl,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],-0.8240694352277387 +CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],-1.3959890230337313 +Clc1cc(Cl)c(Cl)c(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2],-0.853100886385403 +Nc1ccccc1O,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][O],1.0387820140557396 +COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,[C][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C],0.6125035395573646 +CNC(=O)Oc1ccccc1OC(C)C,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C],0.3952515133941746 +Cc1ccccc1Cl,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-0.3160190399686081 +CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][N][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9653558308617063 +Fc1ccccc1,[F][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5162158932177769 +Cc1cc(C)c(C)c(C)c1C,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][C],-0.5482706492299249 +CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.3882473027250208 +Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],0.022681223537478944 +CNC(=O)Oc1cccc(N=CN(C)C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][Branch2][N][=C][N][Branch1][C][C][C][=C][Ring1][O],0.2549328327987957 +COP(=S)(OC)Oc1ccc(SC)c(C)c1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Ring1][S][C][C][Branch1][C][C][=C][Ring1][=Branch2],-0.8240694352277387 +NC(=S)Nc1ccccc1,[N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5307316187966092 +Oc1ccc(Cl)cc1,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],1.0484591644416281 +Cc1cccc(N)c1,[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1],0.9758805365474663 +CCOC(=O)c1ccc(N)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.12138815747353844 +Clc1ccc(Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.3498890663192167 +Oc1ccccc1O,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],1.687151089910249 +Cc1ccccc1Br,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],0.3081571599211807 +CCNc1ccccc1,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.564601645147218 +CN(C)C(=O)Nc1ccc(Cl)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.011188802813129888 +Brc1cc(Br)c(Br)cc1Br,[Br][C][=C][C][Branch1][C][Br][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br],-1.9901660567272668 +COc1ccc(Cl)cc1,[C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.042035524309255355 +COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2],-0.5676249500017012 +NC(=O)c1ccccc1O,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.5065387428318887 +Cc1ccccc1[N+](=O)[O-],[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],0.2597714079917397 +CCc1ccccc1C,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],-0.166023208987341 +CCCCOC(=O)c1ccccc1C(=O)OCCCC,[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C],-0.741813656947689 +COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,[C][O][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],-0.5579477996158129 +COc1ccc([N+](=O)[O-])cc1,[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.22106280644818688 +Nc1ccc(S(N)(=O)=O)cc1,[N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],0.7387903520932055 +CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],-1.7530758722730055 +CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,[C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C],-0.6421390079730404 +Clc1cccc(Cl)c1Cl,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],-0.5482706492299249 +O=[N+]([O-])c1ccc(Cl)c(Cl)c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.161184633794397 +CCOc1ccc(NC(N)=O)cc1,[C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2],0.33718861107884535 +CC=Cc1ccc(OC)cc1,[C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],-0.12731460744378817 +CC(C)c1ccc(NC(=O)N(C)C)cc1,[C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N],-0.32376076027731865 +Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1],-0.1708617841802852 +CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6450421530888069 +Cc1ccccc1C(C)C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],-0.43214484459926633 +Nc1cccc(Cl)c1,[N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.7242746265143732 +CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.27247186323211126 +Cc1cccc(O)c1,[C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1],1.058136314827516 +O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-0.25311756246033484 +CN(C)C(=O)Nc1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.612987397076659 +ClCc1ccccc1,[Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.23073995683407508 +CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.5114974777635497 +CC(=O)Nc1ccc(F)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.5258930436036652 +CCc1cccc(CC)c1N(COC)C(=O)CCl,[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl],-0.1902160849520614 +O=[N+]([O-])c1ccc(Cl)cc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.025704528391962092 +O=[N+]([O-])c1ccccc1Cl,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.15332275374696963 +CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.9208409390866202 +O=[N+]([O-])c1ccccc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5162158932177769 +Ic1ccccc1,[I][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.06925170512845892 +COc1ccccc1OCC(O)COC(N)=O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O],0.9105597714427212 +CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,[C][C][C][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C],-0.6402035778958629 +Oc1cccc(Cl)c1Cl,[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl],0.7581446528649819 +CCC(=O)Nc1ccc(Cl)c(Cl)c1,[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.06441312993551492 +Cc1ccc(N)cc1,[C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.8016918296014789 +CNC(=O)Oc1ccccc1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5147643206598937 +Cc1cccc(C)c1C,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C],-0.161184633794397 +CNC(=O)Oc1ccc(N(C)C)c(C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2],0.2452556824129075 +N#Cc1cc(Br)c(O)c(Br)c1,[N][#C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2],-0.22408611130267023 +Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],-0.6837507546323598 +NC(=O)NCc1ccccc1,[N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9274947846180255 +Cc1ccc(NC(=O)N(C)C)cc1Cl,[C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Cl],-0.298116311754715 +CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.3508567813578056 +CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],0.3449303313875559 +O=[N+]([O-])c1ccc(O)cc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.0291048636698517 +Nc1ccccc1[N+](=O)[O-],[N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],0.4387986901306714 +Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],[C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1],-0.06441312993551492 +Brc1ccc(Br)c(Br)c1,[Br][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Br][=C][Ring1][Branch2],-0.7901994088771298 +Cc1ccc(C(C)C)cc1O,[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][O],0.3807357878153422 +Cc1cc(Cl)ccc1N=CN(C)C,[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][=C][N][Branch1][C][C][C],0.00332692276570253 +Nc1ccc([N+](=O)[O-])cc1,[N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.2404171072199633 +Clc1ccccc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],0.23557853202701928 +Brc1ccc(I)cc1,[Br][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],-0.8192308600347942 +CCCCCc1ccccc1,[C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.857939461578347 +Oc1ccc(Cl)c(Cl)c1,[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],0.7823375288297024 +CCN(CC)c1ccccc1,[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.07892885551434713 +Fc1cccc(F)c1,[F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1],0.419444389358895 +CC(C)(C)Cc1ccccc1,[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6208492771240866 +Clc1ccccc1I,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][I],-0.3256961903544963 +Cc1cccc(C)c1O,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O],0.7629832280579261 +COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl],-0.6982664802111918 +CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C][O][C],0.06622840027397577 +OCc1ccccc1,[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1936164202299508 +Oc1ccc(Br)cc1,[O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],0.859754731916808 +O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N],-0.011188802813129888 +Brc1ccc(Br)cc1,[Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.5821406755805336 +Clc1ccc(Cl)cc1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.1950546601450056 +Clc1cc(Cl)cc(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.7805222584912418 +O=Cc1ccccc1,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.811368979987367 +N=C(N)NS(=O)(=O)c1ccc(N)cc1,[N][=C][Branch1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.4242829645518391 +COC(=O)c1ccc(O)cc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.503151740196828 +Cc1ccc(O)c(C)c1,[C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2],0.811368979987367 +O=[N+]([O-])c1cccc(Cl)c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.046874099502199354 +FC(F)(F)c1ccccc1,[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1],0.17267705451874604 +CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C],-1.5856611705971397 +COC(=O)c1ccccc1C(=O)OC,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],0.5839559459189945 +Clc1cc(Cl)c(Cl)cc1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],-1.303088379329204 +Nc1ccccc1Cl,[N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.6516959986202118 +COc1cccc(Cl)c1,[C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.042035524309255355 +O=Cc1ccc(O)cc1,[O][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.9226562094250813 +Fc1ccccc1Br,[F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],0.08074412585280798 +Oc1ccc(Cl)cc1Cl,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],0.6371802730413795 +Cc1ccccc1N,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],0.31783431030706893 +C=CCc1ccc(OC)cc1,[C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2],-0.025704528391962092 +CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],-0.030543103584906302 +Clc1ccccc1Cl,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-0.08860600590023533 +Nc1cccc([N+](=O)[O-])c1,[N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0.32751146069295717 +Oc1cc(Cl)cc(Cl)c1Cl,[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],0.09525985143164038 +Nc1ccccc1,[N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.1887778450370068 +Brc1cc(Br)cc(Br)c1,[Br][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2],-1.3224426801009805 +COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],-1.3805055824163097 +C=CCc1ccc(O)c(OC)c1,[C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2],0.6323416978484353 +O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,[O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl],-1.428891334345751 +COC(=O)c1cc(O)c(O)c(O)c1,[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2],0.7871761040226466 +Fc1cccc(Br)c1,[F][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],0.09525985143164038 +Clc1ccc(Br)cc1,[Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.3692433670909931 +COc1ccccc1[N+](=O)[O-],[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],0.4387986901306714 +CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[C][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],-0.24827898726739064 +COc1ccccc1O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.4387986901306714 +Oc1ccc(Cl)c(Cl)c1Cl,[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],0.09525985143164038 +COc1ccccc1,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.49202301725305647 +CCc1ccc(C)cc1,[C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1],-0.11763745705789995 +O=[N+]([O-])c1cccc([N+](=O)[O-])c1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0.2791257087635161 +Nc1ccc(Cl)cc1,[N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.5839559459189945 +CC(C)(C)c1ccccc1,[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.38375909266982555 +Brc1ccccc1,[Br][C][=C][C][=C][C][=C][Ring1][=Branch1],0.15332275374696963 +CCOC(=O)c1ccc(O)cc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.25009425760585147 +COC(=O)c1ccccc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.49202301725305647 +CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2],-0.45149914537104274 +Oc1ccccc1Cl,[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.8742704574956403 +CCOc1ccccc1,[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.2597714079917397 +CCOC(=O)C=Cc1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.06441312993551492 +Cc1ccc(S(N)(=O)=O)cc1,[C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2],0.5452473443754415 +C#CC(C)OC(=O)Nc1cccc(Cl)c1,[C][#C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],0.12090429995424408 +CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][S][Branch1][C][C][=O][C][=C][Ring1][=Branch2],0.2742871335705721 +Cc1ccc(C)c(C)c1,[C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2],-0.21440896091678202 +Oc1cc(Cl)c(Cl)cc1Cl,[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],0.31783431030706893 +NNc1ccccc1,[N][N][C][=C][C][=C][C][=C][Ring1][=Branch1],1.4210294542983235 +Oc1c(Cl)ccc(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl],0.1097755770104726 +Brc1cccc(Br)c1,[Br][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],-0.3256961903544963 +CC(=O)Nc1ccccc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7436289272861496 +CC(=O)c1ccccc1,[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7678218032508701 +CCCOC(=O)c1ccc(N)cc1,[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],0.20074079063782174 +CCOC(=O)c1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.26460998318468393 +CON(C)C(=O)Nc1ccc(Cl)cc1,[C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.14364560336108143 +Cc1ccc(Br)cc1,[C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.1563460586014528 +CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],[C][C][C][C][N][Branch1][Ring1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.288572653750372 +Cc1cc(C)c(O)c(C)c1,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2],0.3952515133941746 +c1ccccc1,[C][=C][C][=C][C][=C][Ring1][=Branch1],0.5936330963048826 +Clc1ccc(I)cc1,[Cl][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1],-0.5627863748087573 +COc1ccc(NC(=O)N(C)C)cc1Cl,[C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Cl],0.1465487484768478 +CC(C)N(C(=O)CCl)c1ccccc1,[C][C][Branch1][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1],0.18719278009757825 +C=Cc1ccccc1,[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.022681223537478944 +Cc1ccccc1C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],0.03235837392336715 +Oc1ccc(O)cc1,[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.3049036496676651 +CCCCCCc1ccc(O)cc1O,[C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O],0.13396845297519322 +Oc1c(Cl)cc(Cl)c(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],-0.11279888186495596 +Clc1cccc(Cl)c1,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.08376743070729133 +CSc1ccccc1,[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],0.23073995683407508 +CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C],-1.980488906341378 +Cc1cc(C)cc(O)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2],0.709758900935541 +O=C(Nc1cccc(Cl)c1)OCC#CCCl,[O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][C][#C][C][Cl],-0.7272979313688566 +CC(=O)Nc1ccc(Cl)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],0.011552500593707452 +CNc1ccccc1,[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.7678218032508701 +Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O],0.682662879855054 +Oc1cccc(Cl)c1,[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],1.0484591644416281 +Clc1cccc(Br)c1,[Cl][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1],-0.166023208987341 +OCCOc1ccccc1,[O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0484591644416281 +CCc1ccccc1,[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.046874099502199354 +C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,[C][#C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-0.4998848973004838 +COc1ccc(C=O)cc1,[C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2],0.6662117241990441 +CC(=O)Nc1ccc([N+](=O)[O-])cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.08461498600716326 +CC(=O)Nc1ccc(O)cc1,[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],0.8887861830744727 +CCCCOc1ccc(C(=O)OCC)c(N(CC)CC)c1,[C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][Ring1][S],-0.4708534461428192 +Cc1c(C)c(C)c(C)c(C)c1C,[C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C],-1.1434153979620492 +Cc1ccc(C(C)C)c(O)c1,[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2],0.3129957351141247 +CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],-0.8676166119642355 +CC(C)OC(=O)Nc1cccc(Cl)c1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.24827898726739064 +CC(O)c1ccccc1,[C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9420105101968578 +CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C],-1.824202927609284 +Cc1cc(C)cc(C)c1,[C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],-0.25795613765327885 +CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,[C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C],-1.087771783243192 +O=[N+]([O-])c1ccccc1[N+](=O)[O-],[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],-0.11279888186495596 +Fc1ccc(F)cc1,[F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1],0.4339601149377273 +CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.3611512816445335 +CCNC(=O)C(C)OC(=O)Nc1ccccc1,[C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],0.5017001676389446 +Cc1ccc([N+](=O)[O-])cc1,[C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2],0.18235420490463403 +Cc1ccc(O)cc1,[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],1.0339434388627957 +CN(C)c1ccccc1,[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.4581529909024478 +CNC(=O)Oc1ccccc1C(C)C,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],0.0018753502078192451 +COc1ccccc1Cl,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],0.19686993048346646 +COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Cl],-1.5595328645552415 +Cc1ccc(C(C)C)cc1,[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2],-0.43698341979221056 +Oc1c(Cl)cccc1Cl,[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],0.5210544684107211 +O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,[O][=C][Branch2][Ring1][#Branch2][N][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Cl],0.3657362047172154 +Brc1ccccc1Br,[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],-0.3063418895827199 +Oc1c(Cl)cc(Cl)cc1Cl,[O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],0.2549328327987957 +CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.1095453716114405 +Cc1ccc(O)cc1C,[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C],0.7194360513214292 +Sc1ccccc1,[S][C][=C][C][=C][C][=C][Ring1][=Branch1],0.36138148704356576 +CNC(=O)Oc1cc(C)cc(C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2],0.13832317064884264 +NC(=O)c1ccccc1,[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.9226562094250813 +Clc1ccccc1Br,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br],-0.1563460586014528 +Oc1cc(Cl)cc(Cl)c1,[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2],0.7387903520932055 +Cc1ccccc1,[C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.31783431030706893 +Oc1cc(Cl)c(Cl)c(Cl)c1Cl,[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],-0.13699175782967637 +COc1ccccc1O,[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],0.4387986901306714 +CCOC(=O)c1ccccc1C(=O)OCC,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C],0.25009425760585147 +CC(C)Cc1ccccc1,[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.606333551545254 +Oc1c(Cl)c(Cl)cc(Cl)c1Cl,[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl],-0.24344041207444664 +CCCc1ccccc1,[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.24344041207444664 +Cc1cc(C)c(C)cc1C,[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C],-0.8337465856136266 +CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,[C][C][=Branch1][C][=O][N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][C][C][=C][Ring1][#C][C],-0.1805389345661734 +CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,[C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C],-0.6643964538605833 +CCCCc1ccccc1,[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.5773021003875892 +N#Cc1ccccc1C#N,[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N],0.23557853202701928 +Cc1cccc([N+](=O)[O-])c1,[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2],0.20654708086935467 +COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=Branch1][Ring1][=C][Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],-0.800844274301607 +Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring1][S],-2.154677613287366 +Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][S],-2.207901940409751 +Clc1cccc(-c2ccccc2)c1,[Cl][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N],-0.9740652662090055 +Clc1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl,[Cl][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][Ring1][S][Cl],-2.7740152379842105 +Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][C][Cl],-3.0401368735961363 +Clc1ccccc1-c1ccccc1Cl,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-1.1627696987338252 +Clc1cccc(-c2cc(Cl)ccc2Cl)c1,[Cl][C][=C][C][=C][C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][=C],-1.5208242630116886 +Clc1ccc(Cl)c(-c2ccc(Cl)c(Cl)c2)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][#C],-2.120807586936757 +Clc1ccccc1-c1ccccc1,[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.8095537096489062 +Clc1ccc(-c2ccccc2Cl)cc1,[Cl][C][=C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=N],-1.1676082739267697 +Clc1ccc(-c2ccc(Cl)cc2)cc1,[Cl][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],-1.786945898623614 +Cc1ccc(-c2ccccc2)cc1,[C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],-0.8482623111924591 +Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl,[Cl][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl],-3.04497544878908 +Clc1cc(Cl)c(-c2cccc(Cl)c2Cl)cc1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C][Cl],-2.1014532861649804 +Clc1ccc(-c2cccc(Cl)c2Cl)cc1,[Cl][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C],-1.6563043684141237 +Clc1ccc(-c2ccccc2)cc1Cl,[Cl][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Cl],-1.7046901203435645 +Clc1cccc(-c2cccc(Cl)c2Cl)c1Cl,[Cl][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring1][=C][Cl],-2.1353233125155895 +Oc1ccc(-c2ccccc2)cc1,[O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],-0.2966647391968317 +Clc1ccc(-c2cc(Cl)ccc2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][Cl][=C][Ring1][#C],-1.7917844738165585 +Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][S],-2.3869292225486824 +Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,[Cl][C][=C][C][=C][Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][S][Cl],-2.488539301600509 +Nc1ccc(-c2ccc(N)cc2)cc1,[N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][=N],0.08074412585280798 +Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][Cl],-2.444992124864012 +Clc1c(Cl)c(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2][Cl],-4.22558779586744 +Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][C],-2.444992124864012 +Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][Ring1][P],-2.3288663202333533 +Clc1ccc(Cl)c(-c2cccc(Cl)c2Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring1][#C],-1.7433987218871172 +Clc1ccc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][=C][Ring1][P],-2.203063365216807 +Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl,[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][=C][Ring1][S][Cl],-2.396606372934571 +c1ccc(-c2ccccc2)cc1,[C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N],-0.7152014933864962 +Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P],-2.8272395651065962 +Clc1ccc(Cl)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1,[Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl][=C][Ring2][Ring1][C],-2.93852679454431 +Clc1ccc(-c2cc(Cl)ccc2Cl)cc1,[Cl][C][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C],-1.6369500676423472 +Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1,[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P],-2.188547639637974 +Clc1cccc(Cl)c1-c1ccccc1,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-1.1337382475761608 +Clc1ccc(-c2c(Cl)cccc2Cl)cc1,[Cl][C][=C][C][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][=C],-1.5837257405199618 +Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl,[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl],-2.188547639637974 +Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][S][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][Ring1][S][Cl],-2.7546609372124347 +Clc1ccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,[Cl][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring1][P][Cl],-2.3191891698474656 +Clc1ccc2ccccc2c1,[Cl][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.616010701931142 +Cc1ccc(C)c2ccccc12,[C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1],-0.616010701931142 +Cc1cc(C)c2ccccc2c1,[C][C][=C][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O],-0.6885893298253037 +CCc1cccc2ccccc12,[C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.6305264275099745 +Brc1cccc2ccccc12,[Br][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.7176207809829681 +Nc1cccc2ccccc12,[N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.4581529909024478 +Oc1ccc2ccccc2c1,[O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.28396428395646034 +Brc1ccc2ccccc2c1,[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.741813656947689 +c1ccc2ccccc2c1,[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.3547276415121609 +Ic1cccc2ccccc12,[I][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.8143922848418502 +Cc1ccc2ccccc2c1,[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.43698341979221056 +Clc1cccc2ccccc12,[Cl][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.5144006228793162 +Brc1ccc2ccccc2c1,[Br][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.741813656947689 +CCc1ccc2ccccc2c1,[C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],-0.6885893298253037 +Cc1cccc2ccccc12,[C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.40311339344160196 +CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.3402119159333285 +Cc1ccc2cc(C)ccc2c1,[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O],-0.9789038414019495 +Cc1cccc2c(C)cccc12,[C][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1],-0.8768099048308289 +Oc1cccc2ccccc12,[O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.3129957351141247 +Cc1cc2ccccc2cc1C,[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C],-0.8966480631218998 +O=[N+]([O-])c1cccc2ccccc12,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.3256961903544963 +CNC(=O)Oc1cccc2ccccc12,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-0.17279721425746283 +CCCCC1(CC)C(=O)NC(=O)NC1=O,[C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],0.5834720883997 +CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.19299907032911118 +CCC(C)C1(CC)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],0.23073995683407508 +C=CCC1(C)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],0.8258847055661994 +C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O],0.41170266905018443 +CC(C)C1(C(C)C)C(=O)NC(=O)NC1=O,[C][C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.048809529579376995 +CCC1(CC)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],0.22590138164113108 +CCC1(CC)C(=O)NC(=O)N(C)C1=O,[C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O],0.3081571599211807 +C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.24719111249008513 +CCCC(C)C1(CC)C(=O)NC(=O)NC1=O,[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],0.23073995683407508 +C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.5607307849928627 +C=CCC1(CC)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][#Branch2][=O],0.6062133918065372 +CCC1(C(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.31783431030706893 +C=CCC1(CC=C)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.3821873603732255 +CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.10106614166317332 +CCC1(C(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.34783347650332225 +CCC1(C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],0.7929823942541795 +CCC1(CC=C(C)C)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.2970284369774092 +C=C(Br)CC1(C(C)CC)C(=O)NC(=O)NC1=O,[C][=C][Branch1][C][Br][C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][N][=O],0.10638857437541188 +CC1(C)C(=O)NC(=O)NC1=O,[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O],0.5442796293368528 +CC(C)=CCC1(C(C)C)C(=O)NC(=O)NC1=O,[C][C][Branch1][C][C][=C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][O][=O],0.13251688041730994 +CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][=C][Ring1][#Branch2],-0.2821490136179995 +CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][S][Ring2][Ring1][=Branch2][F],-0.27247186323211126 +C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],-1.3514741312586454 +CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][O],-0.5477867917106305 +CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],-0.10796030667201174 +CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-0.853100886385403 +CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-0.751490807333577 +CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-1.1211579520745063 +CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],-0.4597247231990479 +CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][Ring1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][S][Ring1][O],-0.4756920213357634 +CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,[C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-1.2111554506632665 +CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][Ring1][O][Ring1][#Branch1],-0.5579477996158129 +CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],-0.9740652662090055 +CC(=O)OC1(C)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],-1.1695437040039471 +CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][C][Ring1][#C][Ring1][#Branch2],-0.1805389345661734 +C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(O)C3CCC21C,[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][O][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C],-0.8240694352277387 +C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,[C][#C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][=Branch1][C],-0.9353566646654526 +CCNc1nc(Cl)nc(N(CC)CC)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][Ring1][N],-0.5773021003875892 +CCNc1nc(Cl)nc(NC(C)C)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],-0.4756920213357634 +CCN(CC)c1nc(Cl)nc(NC(C)C)n1,[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],-0.44424128258162676 +COc1nc(NC(C)C)nc(NC(C)C)n1,[C][O][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],0.18816049513616695 +CCN(CC)c1nc(Cl)nc(N(CC)CC)n1,[C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=N][Ring1][N],-0.7471360896599275 +CCNc1nc(NC(C)C)nc(SC)n1,[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],-0.08376743070729133 +CCNc1nc(NC(C)(C)C)nc(SC)n1,[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][=N],-0.5482706492299249 +CCNc1nc(NC(C)C)nc(OC)n1,[C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][N],0.3788003577381645 +CCNc1nc(Cl)nc(NCC)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][Ring2][N][C][C][=N][Ring1][#Branch2],-0.8143922848418502 +CSc1nc(N(C)C)nc(N(C)C)n1,[C][S][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N],0.09235670631587382 +COCCCNc1nc(NC(C)C)nc(SC)n1,[C][O][C][C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][Ring1][S][C][=N][Ring1][N],-0.029575388546317374 +CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,[C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][#N][=N][Ring1][=N],-0.13699175782967637 +CN(C)c1nc(N(C)C)nc(N(C)C)n1,[C][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N],-0.24053726695868008 +CC(C)Nc1nc(Cl)nc(NC(C)C)n1,[C][C][Branch1][C][C][N][C][=N][C][Branch1][C][Cl][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][O],-0.7563293825265209 +CSc1nc(NC(C)C)nc(NC(C)C)n1,[C][S][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][Ring1][=C],-0.5966564011593657 +CCNc1nc(NC(C)(C)C)nc(OC)n1,[C][C][N][C][=N][C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=N],-0.18005507704687884 +c1ccncc1,[C][=C][C][=N][C][=C][Ring1][=Branch1],1.7548911426114664 +Cc1ccncc1C,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C],1.5613481348937024 +Cc1cccc(C)n1,[C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1],1.6048953116301994 +Cc1cccnc1C,[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C],1.5710252852795905 +Oc1ccccn1,[O][C][=C][C][=C][C][=N][Ring1][=Branch1],1.8806940976280129 +Cc1ccnc(C)c1,[C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1],1.5710252852795905 +CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=N][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl],-1.3563127064515894 +NNC(=O)c1ccncc1,[N][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],1.3915141456213644 +COC(=O)c1cccnc1,[C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],1.1645849690722863 +CCc1ccccn1,[C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],1.633926762787864 +Cc1cncc(C)c1,[C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1],1.5710252852795905 +NC(=O)c1cccnc1,[N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],1.6823125147173048 +Clc1cccc(C(Cl)(Cl)Cl)n1,[Cl][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring1][#Branch2],-0.43214484459926633 +Oc1ccncc1,[O][C][=C][C][=N][C][=C][Ring1][=Branch1],1.8806940976280129 +COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][Ring1],-1.946618879990769 +Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],-2.0966147109720366 +OC(c1ccccc1)c1ccccc1,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],0.15332275374696963 +OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl],-1.354377276374412 +Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],-1.7627530226588937 +CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1cccc(Cl)c1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1],-0.8047151344559622 +CN(C)C(=O)C(c1ccccc1)c1ccccc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.05473597954962671 +Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring2][Ring1][C],-2.0724218350073165 +c1ccc(Cc2ccccc2)cc1,[C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],-0.5869792507734777 +CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1,[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1],-0.9982581421737259 +Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,[Cl][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Cl][C][=C][Ring1][P],-2.0966147109720366 +Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,[O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],-0.5255293458230875 +CC1CCC(C(C)C)C(O)C1,[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][#Branch2],0.16299990413285784 +OC1CCCCC1,[O][C][C][C][C][C][C][Ring1][=Branch1],1.1742621194581746 +CCSC(=O)N(CC)C1CCCCC1,[C][C][S][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][C][C][C][Ring1][=Branch1],-0.25795613765327885 +ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,[Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Cl],-0.857939461578347 +CC1CCC(C)CC1,[C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1],-0.7756836832982974 +C1CCCCC1,[C][C][C][C][C][C][Ring1][=Branch1],-0.11279888186495596 +CC1CCCCC1,[C][C][C][C][C][C][C][Ring1][=Branch1],-0.4756920213357634 +CC1CCCCC1C,[C][C][C][C][C][C][C][Ring1][=Branch1][C],-0.6934279050182477 +CCC1CCCCC1,[C][C][C][C][C][C][C][C][Ring1][=Branch1],-0.6692350290535273 +OC1C(O)C(O)C(O)C(O)C1O,[O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],1.5565095597007583 +Cc1ncnc2nccnc12,[C][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],1.1616818239565196 +Oc1ncc2nccnc2n1,[O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.4450888378814987 +COc1cnc2ncncc2n1,[C][O][C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.8360457134713819 +COc1ncnc2nccnc12,[C][O][C][=N][C][=N][C][=N][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],0.8500775815309198 +COc1ncc2nccnc2n1,[C][O][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.8500775815309198 +Cc1ncc2nccnc2n1,[C][C][=N][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],1.3290965256323857 +Cc1cnc2cncnc2n1,[C][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.9739451064702888 +COc1cnc2cncnc2n1,[C][O][C][=C][N][=C][C][=N][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2],0.9468490853898017 +c1cnc2ncncc2n1,[C][=C][N][=C][N][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2],1.396836578333603 +CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,[C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][O][C][Ring1][P][Ring2][Ring1][#Branch2][F],-0.39343624305571373 +CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],-0.6111721267381981 +CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,[C][C][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],-0.15150748340850878 +CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,[C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],-0.3498890663192167 +CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][Branch1][C][O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],-0.7272979313688566 +CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,[C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch2][C],-0.8918094879289559 +CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,[C][C][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C][Ring2][Ring1][#Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],-1.3287328278518082 +CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C],-0.9837424165948939 +CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,[C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C],-0.5961725436400716 +CCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-1.460825930619182 +CCCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-1.769043170409721 +CCCCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-1.6616268011263622 +O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C],-0.5952048286014828 +CCCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.8763260473115347 +CC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.7756836832982974 +CCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.9871294192299547 +CCCC(=O)OCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,[C][C][C][C][=Branch1][C][=O][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-1.0664820523942382 +CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C],-2.1629031911153707 +CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Br][Br][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-2.678211449163918 +CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-2.4919263042355704 +CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch1][#Branch1][C][=C][Branch1][C][Cl][Cl][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-1.6567882259334181 +CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-2.568859649803381 +CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1][Branch1][C][C][C],-1.528082125801105 +CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,[C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring2][Ring1][Ring2][Branch1][C][C][C],-1.1482539731549932 +CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O],0.16638690676791856 +Cc1c[nH]c(=O)[nH]c1=O,[C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],0.6584700038903335 +O=c1[nH]cc(F)c(=O)[nH]1,[O][=C][NH1][C][=C][Branch1][C][F][C][=Branch1][C][=O][NH1][Ring1][Branch2],0.8660448796676353 +O=c1cc[nH]c(=O)[nH]1,[O][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][#Branch1],0.6671794392376328 +CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,[C][S][C][S][=Branch1][C][=O][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O],0.42863768222548876 +Cn1ccc(=O)[nH]c1=O,[C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O],0.9966864098771261 +Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,[C][C][NH1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring1][N][Cl],0.1852573500204006 +O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][O],-0.5250454883037932 +CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Branch1],-0.44956371529386513 +O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,[O][=C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Ring2],-0.44956371529386513 +O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,[O][=C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][Ring2][Ring1][Branch1],-0.30585803206342554 +CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,[C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1],-0.4292416994835 +O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,[O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1][O],-0.3566630715893386 +CCN1c2ncccc2C(=O)N(C)c2cccnc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],0.1194527273963608 +CCN1C(=O)c2cccnc2N(CC)c2ncccc21,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C],0.00332692276570253 +CCN1c2ncccc2C(=O)Nc2c(C(F)(F)F)cc(C)nc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][C][N][=C][Ring1][O][Ring2][Ring1][Branch1],-0.6484291557238676 +CCN1c2nc(N(C)CCO)ccc2NC(=O)c2cccnc21,[C][C][N][C][=N][C][Branch1][Branch2][N][Branch1][C][C][C][C][O][=C][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1],-0.23860183688150244 +CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Ring2][Ring1][C],-0.6034304064294875 +CCN1c2ncccc2C(=O)Nc2c(C)cc(C)nc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Ring2][Ring1][C],-0.8163277149190277 +Nc1ccc2cc3ccccc3cc2c1,[N][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],-1.1143839468043844 +Cc1c2ccccc2c(C)c2ccccc12,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],-1.7917844738165585 +Oc1c2ccccc2cc2ccccc12,[O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],-0.9014866383148443 +Cc1ccc2cc3ccccc3cc2c1,[C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],-1.980488906341378 +Cc1c2ccccc2cc2ccccc12,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1],-1.4627613606963594 +c1ccc2cc3ccccc3cc2c1,[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],-1.685335819571788 +O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][#C],-1.2547026273997632 +CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,[C][C][O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],-0.8869709127360119 +COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1],-0.6256878523170305 +Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl],-0.7708451081053533 +CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=C],-0.9789038414019495 +c1ccc(Oc2ccccc2)cc1,[C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],-0.5289163484581484 +c1ccc2c(c1)ccc1c3ccccc3ccc21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring1][#Branch2],-2.511280605007346 +Cc1cc2c3ccccc3ccc2c2ccccc12,[C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],-1.7917844738165585 +Nc1cc2c3ccccc3ccc2c2ccccc12,[N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1],-1.6127571916776267 +Cc1cc2ccccc2c2ccc3ccccc3c12,[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][#Branch2],-1.8014616242024464 +Cc1c(C)c2c3ccccc3ccc2c2ccccc12,[C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1],-2.0046817823060987 +Cc1ccc2ccc(C)nc2c1,[C][C][=C][C][=C][C][=C][C][Branch1][C][C][=N][C][Ring1][#Branch1][=C][Ring1][O],0.44847584051655964 +Oc1ccc2ncccc2c1,[O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.34202718627178935 +Oc1cccc2ncccc12,[O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],0.15816132893991364 +Oc1cccc2cccnc12,[O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1],0.21622423125524287 +c1ccc2ncccc2c1,[C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.7581446528649819 +CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2],-0.3740819422839373 +CCCCc1c(C)nc(N(C)C)nc1O,[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][#Branch2][O],0.30331858472823653 +c1cncnc1,[C][=C][N][=C][N][=C][Ring1][=Branch1],1.9194026991715658 +Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,[C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][#C][C],0.4436372653236155 +CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][N][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C],-0.6256878523170305 +CCCC1CCCC1,[C][C][C][C][C][C][C][C][Ring1][Branch1],-0.9063252135077883 +C1CCCC1,[C][C][C][C][C][Ring1][Branch1],0.1097755770104726 +CCCCCC1CCCC1,[C][C][C][C][C][C][C][C][C][C][Ring1][Branch1],-1.5546942893622975 +CC1CCCC1,[C][C][C][C][C][C][Ring1][Branch1],-0.20957038572383782 +CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],-1.680497244378844 +CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],-1.680497244378844 +O=C1NC(=O)c2ccccc21,[O][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],0.12429130258930501 +CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],-0.23376326168855843 +O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,[O][=C][Branch2][Ring1][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O],-0.8869709127360119 +O=C(Nc1ccccc1)c1ccccc1I,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][I],-0.6498807282817509 +Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][O],-0.4466605701780988 +O=C(Nc1ccccc1)c1ccccc1O,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O],-0.3498890663192167 +CCN1c2cc(Cl)ccc2NC(=O)c2cccnc21,[C][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-1.2063168754703224 +CCN1c2cc(OC)cc(C)c2NC(=O)c2cccnc21,[C][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring1],-1.1061583689763792 +CCN1c2ccccc2N(C)C(=O)c2cccnc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-0.22118296618690367 +CCN1c2cc(N(C)C)cc(C)c2NC(=O)c2cccnc21,[C][C][N][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2],-0.9697105485353561 +Cn1c(=O)c2[nH]cnc2n(C)c1=O,[C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][N][Branch1][C][C][C][Ring1][O][=O],0.7145974761284851 +Cn1cnc2c1c(=O)[nH]c(=O)n2C,[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C],0.16638690676791856 +Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][O][N][Branch1][C][C][C][Ring1][S][=O],1.3049036496676651 +Cn1c(=O)c2c(ncn2C)n(C)c1=O,[C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][N][Branch1][C][C][C][Ring1][N][=O],0.9633002410458118 +OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,[O][C][C][=C][C][C][Ring1][Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][C][Ring1][=Branch2][Branch1][C][Cl][Cl],-1.2547026273997632 +ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][=C][C][Ring1][Branch1][C][Ring1][O][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][Cl],-1.341796980872757 +ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][=C][C][Ring1][=Branch1][C][Ring1][N][Branch1][C][Cl][C][Ring1][O][Branch1][C][Cl][Cl],-1.6693685214350726 +Cc1c[nH]c(=O)nc1N,[C][C][=C][NH1][C][=Branch1][C][=O][N][=C][Ring1][#Branch1][N],0.6816951648164651 +Nc1cc[nH]c(=O)n1,[N][C][C][=C][NH1][C][=Branch1][C][=O][N][=Ring1][#Branch1],0.8283039931626713 +Nc1nc(=O)[nH]cc1F,[N][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][F],0.9168499191935484 +Cc1c(N)c(=O)n(-c2ccccc2)n1C,[C][C][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C],1.085232335908003 +Cc1cc(=O)n(-c2ccccc2)n1C,[C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C],1.7331175542432178 +Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,[C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C],1.2110352909245496 +O=[N+]([O-])c1ccc(C=NO)o1,[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][=N][O][O][Ring1][Branch2],0.32751146069295717 +O=Cc1ccco1,[O][=C][C][=C][C][=C][O][Ring1][Branch1],1.3387736760182738 +c1ccoc1,[C][C][=C][O][C][=Ring1][Branch1],0.9903962621262988 +CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.45633772056398697 +CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,[C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O],-0.1950546601450056 +CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,[C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O],-0.41762911902043415 +C1CCOC1,[C][C][C][O][C][Ring1][Branch1],1.6242496124019756 +CC1CCCO1,[C][C][C][C][C][O][Ring1][Branch1],1.4403837550701 +OCC1OC(O)(CO)C(O)C1O,[O][C][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],1.6968282402961372 +CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,[C][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][C][Ring1][=C][Branch1][C][C][C],-0.267633288039167 +CNC(=O)Oc1cccc2c1OC(C)(C)C2,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1],0.03235837392336715 +CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,[C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C],-0.8918094879289559 +OC1CCCCCCC1,[O][C][C][C][C][C][C][C][C][Ring1][Branch2],0.7629832280579261 +C1CCCCCCC1,[C][C][C][C][C][C][C][C][Ring1][Branch2],-0.6208492771240866 +CN(C)C(=O)NC1CCCCCCC1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch2],0.31396345015271365 +Cc1ccc2c(ccc3ccccc32)c1,[C][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring1][=C],-1.4385684847316391 +c1ccc2c(c1)ccc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],-1.1579311235408813 +Cc1cccc2c1ccc1ccccc12,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-1.443407059924583 +c1ccc(CCc2ccccc2)cc1,[C][=C][C][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.8482623111924591 +CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,[C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-0.7563293825265209 +OC(c1ccccc1)C(O)c1ccccc1,[O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.4533144157095037 +CC1=CC(=O)CC(C)(C)C1,[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],0.8742704574956403 +C=C(C)C1CC=C(C)C(=O)C1,[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2],0.3904129382012304 +CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1,[C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2],0.9758805365474663 +C=C(C)C1CC=C(C)CC1,[C][=C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1],-0.6740736042464713 +C1=CCCCC1,[C][=C][C][C][C][C][Ring1][=Branch1],0.13396845297519322 +CC1=CCCCC1,[C][C][=C][C][C][C][C][Ring1][=Branch1],-0.1950546601450056 +OC1COC(O)C(O)C1O,[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],1.5758638604725348 +OCC1OC(O)C(O)C(O)C1O,[O][C][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O],1.745213992225578 +C1CCOCC1,[C][C][C][O][C][C][Ring1][=Branch1],1.3726437023688827 +C=CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,[C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],0.24090096473925762 +CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],0.263642268146095 +CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],0.263642268146095 +Nc1cnn(-c2ccccc2)c(=O)c1Br,[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Br],-0.12586303488590486 +CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,[C][N][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring1][P][Cl],-0.5705280951174678 +Nc1cnn(-c2ccccc2)c(=O)c1Cl,[N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl],-0.005382512581596964 +CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O],-1.0466438941031673 +C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][C][Ring1][#C][Ring2][Ring1][Ring1][C],-0.6934279050182477 +CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],-1.0103545801560863 +c1ccc2scnc2c1,[C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],0.6613731490061 +CCOc1ccc2nc(S(N)(=O)=O)sc2c1,[C][C][O][C][=C][C][=C][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][C][Ring1][=Branch2][=C][Ring1][=N],-0.45633772056398697 +Sc1nc2ccccc2s1,[S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2],-0.15150748340850878 +COc1ccc2ccc(=O)oc2c1CC=C(C)C,[C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][=C][Branch1][C][C][C],-0.7002019102883695 +CCOP(=S)(OCC)Oc1ccc2oc(=O)c(Cl)c(C)c2c1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring1][=N],-1.2169617408947997 +CCN1C(=O)c2ccccc2Oc2ccccc21,[C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.39343624305571373 +Cc1ccc2c(c1)C(=O)N(C)c1cc(N)ccc1O2,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#C],-0.5134329078407273 +c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,[C][=C][C][=C][C][=Branch2][Ring1][#Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][C],-2.411122098513403 +Cc1ccc2c(ccc3c4c5c(cccc5cc32)CC4)c1,[C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2],-2.444992124864012 +Cc1ncc([N+](=O)[O-])n1CCO,[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O],0.7968532544085347 +Cc1ncc([N+](=O)[O-])n1CCO,[C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][Ring1][Branch2][C][C][O],0.7774989536367584 +NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],0.11461415220341681 +NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][N][S][Ring1][N][=Branch1][C][=O][=O],0.09042127623869618 +CC1=CC(=O)c2ccccc2C1=O,[C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],-0.07892885551434713 +O=C(CC(Cl)Cl)NC1=C(Cl)C(=O)c2ccccc2C1=O,[O][=C][Branch1][#Branch1][C][C][Branch1][C][Cl][Cl][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O],-1.0466438941031673 +CCCCc1c(C)nc(NCC)[nH]c1=O,[C][C][C][C][C][=C][Branch1][C][C][N][=C][Branch1][Ring2][N][C][C][NH1][C][Ring1][#Branch2][=O],-0.0779611404757584 +O=c1ccnc(S)[nH]1,[O][=C][C][=C][N][=C][Branch1][C][S][NH1][Ring1][#Branch1],0.28735128659152104 +CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,[C][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],-0.4964978946654229 +CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O,[C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][O][=O],-1.4380846272123449 +CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,[C][C][O][C][Branch2][#Branch1][#Branch1][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][=Branch1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][Branch1][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][O][C][Ring2][Ring2][Ring1][C][O][C][Ring2][Ring2][N][C][C][C][Branch1][C][O][C][Ring2][Branch1][Branch1][O],-0.5874631082927723 +CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,[C][C][O][C][Branch2][#Branch1][Ring2][O][C][C][Branch1][C][O][C][C][Branch2][=Branch1][Ring1][O][C][C][Branch1][C][O][C][C][Branch2][Branch1][C][O][C][C][C][C][Branch1][C][C][C][Branch2][Ring2][C][C][C][C][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][O][C][Ring2][Ring2][C][C][O][C][Ring2][Ring2][O][C][C][C][Branch1][C][O][C][Ring2][Branch1][Ring2][O],-1.1738984216775965 +Cc1c[nH]c2ccccc12,[C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1],0.21622423125524287 +c1ccc2[nH]ccc2c1,[C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.6516959986202118 +CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O],-1.1448669705199321 +O=c1[nH]c2cc(Cl)ccc2o1,[O][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2],0.01735879082524016 +NC(=O)NC1NC(=O)NC1=O,[N][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O],0.612987397076659 +O=C1CNC(=O)N1,[O][=C][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1],1.1936164202299508 +CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,[C][C][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O],-0.11763745705789995 +CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,[C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][=Branch1][C][=O][C][C][Ring1][P][Ring2][Ring1][Branch1][C],-0.6498807282817509 +c1ccc2nc3ccccc3cc2c1,[C][=C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],-0.38859766786276956 +Nc1cccc2nc3ccccc3cc12,[N][C][=C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][Ring1][#Branch2],-0.6547193034746949 +C1CCCCCC1,[C][C][C][C][C][C][C][Ring1][#Branch1],-0.31118046477566386 +OC1CCCCCC1,[O][C][C][C][C][C][C][C][Ring1][#Branch1],0.9613648109686341