path: root/figures/tsne-cdk-coordinates.csv

"smiles","x","y"
"NNC(=O)CNC(=O)/C=N#N",7.39528793578169,-43.1281570504119
"N1C(=O)/C(=N#N)/C=NC1=O",29.0944946328385,-15.8188207770782
"NC(=O)CNC(=O)/C=N#N",29.8708600623529,-25.0999256855543
"CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O",2.69419810338211,2.38551497812093
"NC(C(=O)O)COC(=O)/C=N#N",7.73511157686259,-42.1500728556031
"CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O",-16.1679599862477,-8.36896020652051
"O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C",21.4650493433247,47.6233292982176
"Nc1nc(N)nc(n1)N",27.8964254073757,-24.4940398443692
"Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2",-7.87861877573024,8.19077200314158
"CC(CC(=O)Nc1snc2c1cccc2)C",-8.45292907925327,-9.22161322628125
"[O-][N+](=O)c1cccc(c1C)C",10.289470596169,-34.1593683156233
"CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12",37.2085540667436,25.4661854396789
"[O-][N+](=O)CCC",36.0702758038225,-17.0832670284415
"OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-]",-12.9579293328932,-20.5638859278371
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br",-21.2676667457897,20.2578557438772
"NC(=O)Nc1nc2c([nH]1)cccc2",0.940531396960567,-34.1103244289094
"C[C@H](CCC(=O)c1cocc1)O",-4.91026914984686,-30.4551310940591
"Nc1ccc2c(c1)oc1c2cccc1",-11.4468464946016,-24.0343442192336
"Cc1ccc2c(c1)c1cc(C)ccc1cc2",-23.3083745707076,-3.14960648891122
"Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N",-9.29050375490428,12.8683661146327
"CCN(/C(=N/O)/C=O)N=O",26.9861927387506,-29.9664817949346
"NNc1nnc(c2c1cccc2)NN",-12.4839473060403,-29.0413148269676
"C=CC(=O)NCNC(=O)C=C",-33.4086578130923,33.4561856378241
"OCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-31.4081997070275,1.7125448006155
"Cc1ccccc1c1ccccc1",-13.0019135433814,-27.3082027487574
"Cc1cc(O)c2c(c1)C(=O)C13C4(C2=O)C(=O)C2C(C1C1C(C3C(=O)C34C(=O)c4c(O)cc(cc4C(=O)C213)C)C)C",33.8130396565834,12.0714644902114
"Cc1nc(N)nc(n1)N",27.8430491612946,-24.5862862663732
"CCNc1nc(N)nc(n1)Cl",5.87040826871507,-42.1112684107573
"C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1",-3.08823632928607,27.3393734665015
"CCCCB(CCCC)CCCC",-23.9043263069644,44.6089657911959
"CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl",5.16485039553065,-13.4539210725398
"C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C",-2.05668521422369,44.2198703972181
"CCNN=NCC",-42.0578265648101,-8.15372862672598
"Oc1cccc(c1)[N+](=O)[O-]",24.2325804453515,-20.8240835089504
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3",-32.4304844080837,0.359306968180491
"OCc1ccco1",32.8656168641705,-16.5826104935843
"c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1",-13.2526109396686,-2.6026282238123
"Oc1cc2c(c3c1cccc3)ccc1c2cccc1",-28.4071089270885,8.20470368562116
"Oc1ccc2c(c1N=Nc1ccccc1)cccc2",-6.48374218190796,1.68831821765074
"N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N",-33.6916013125353,27.2353856778816
"COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O",-3.08870460224773,43.2714210510873
"CCOC(=O)C(Br)C",22.8937245546077,-7.64236079334632
"COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2",38.7066052735787,24.9761652729738
"ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC",9.22945829792332,36.0385841730841
"OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C",9.18575695627638,32.6665609661312
"CC[P@](=S)(Sc1ccccc1)OCC",-11.3619971783842,-12.7019442868401
"Nc1ccc(c(c1)N)[N+](=O)[O-]",15.7734218695626,-30.3059948278839
"CCSCCSP(=O)(OC)OC",-2.9426877104365,-21.7228009263205
"OC(=O)c1ccccc1C",16.4564113104568,-30.5231593376263
"CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C",12.7132196963237,15.1971204824416
"Brc1ccccc1",26.4745256190843,-7.37397502127483
"Cc1cc(N)c(cc1Cl)S(=O)(=O)O",3.62909127861795,-22.0202069233544
"Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O",-8.03640602713523,11.0359440110494
"CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C",3.98304716134375,16.136160248006
"Clc1cc(Cl)c2c(c1)c(N)sn2",13.8089223814101,-16.1429655727081
"ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl",17.3635254165528,0.14409767133626
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O",30.5797981350008,15.6255116110768
"COCCl",35.8806824661935,-7.71166707475895
"O=NN1CCOCC1",29.0507406998972,-34.3717630236386
"Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N",-39.8584683249106,-19.8345497468218
"Nc1ccc(cc1)Nc1ccccc1",-3.83106066391042,-17.9515813014014
"CCCCCOC(=O)C(=C)C",-9.66962031795256,-42.2644920263385
"OC(=O)c1ccccc1",26.2027582926284,-20.8526846326017
"[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N",-6.5981244305487,-2.89597011278322
"c1cc2Cc3c4c2c(c1)ccc4ccc3",-34.112313439455,28.1563061652511
"Fc1ccccc1c1ccccc1",-9.79536034979058,-27.8417190429522
"Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl",5.57781473051771,-8.2474041812383
"CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C",8.23371010616848,29.9743180940436
"CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C",1.39749100161355,42.253860260163
"OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C",-5.94140086049092,9.51233584884974
"Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2",-7.61875354376922,5.55702546516335
"OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC",33.7051904300925,15.7783791375769
"Oc1ccc(cc1)Cc1ccccc1O",-6.67281775189036,-13.9312687798199
"CC(OC)CCO",30.0848318422104,-31.1844412719348
"CC(=O)N(c1ccc(cc1)Oc1ccccc1)O",-14.0293991506234,-10.2380233319779
"OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O",-40.2373740311436,-19.6601560277647
"CCCCCCCC(=O)Cl",-8.50854143684671,-42.8613416008129
"BrC(C(C)(C)C)C(=O)Nc1ccccc1",0.922279960644923,-3.32663566148973
"CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC",8.27543334302828,33.7268410074693
"[O-][N+](=O)c1cnc(s1)NC(=O)NCC",-1.36079573510284,-31.0694050431813
"COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O",-0.355957121618004,30.1675871545246
"Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl",5.38425309387626,-7.86531811160414
"COC(=O)C(=C)C",36.2263911538078,-22.5864738171255
"Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O",-11.204573209847,35.6489048447725
"COC(=O)N",39.3293086738396,-9.35376210324683
"NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C",-8.55682948641045,14.0473469483937
"Fc1cnc2c(c1)c1ncccc1cc2",-13.3662444103872,-22.1976576042544
"O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S",-25.0919127968309,43.0131695164888
"BrCc1c2ccccc2c(c2c1cccc2)C",-55.6207735079014,4.58198077011759
"Nc1cccc2c1nc1CCCCc1c2",-23.708446907001,-11.1154803897027
"COC(=O)C=C",-19.2749035945265,55.378608397339
"CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3",-19.8306587939497,15.3820125777919
"OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2",-24.5141813038026,23.0635294214047
"Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]",-33.0132975972457,3.29121639137657
"OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1",-26.6533460616812,-2.04878388726007
"Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O",1.3812760668794,19.2403365707105
"CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1",-48.5930378499074,3.50245054318043
"CCCCN(COC(=O)C)N=O",-9.61938645363889,-42.6070232824742
"C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1",-2.47609011192811,34.4623154567064
"ClCCN(P(=O)(OCCC(=O)O)N)CCCl",-18.4296245662795,-2.64790109104325
"Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O",-3.90598673709861,12.9481021489325
"C1COCCS1",-44.15191264273,14.3239859687009
"Cc1ccccc1N",23.8800607523155,-28.3771094154108
"O=C1c2ccccc2-c2c1cccc2",-55.2364164193902,25.5356981752275
"C1CCCC2C(CC1)O2",23.9159146596671,-39.0894383428273
"C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1",-56.0012610956085,21.9498558198999
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N",7.35219259307781,28.9189616873087
"CN(CCN(c1ccccn1)Cc1ccccc1)C",8.17740640852595,12.1077968813577
"C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl",-22.9352818659304,7.26680596486133
"OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C",9.62480991301734,32.2670264215606
"CCNc1ccccc1",5.21133875887582,-39.6036806265963
"Nc1ccccc1SCCSc1ccccc1N",-7.91356924891205,0.402389530429874
"ONC(=O)c1ccccc1O",15.4602701076348,-31.1505627170713
"[O-][N+](=O)c1cccc(c1N)O",17.4371112053297,-28.3054333604267
"Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C",2.32716442228543,0.0189740182914348
"OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O",-18.2869876589763,-29.6198882474009
"c1cc2cccc3c2c(c1)CC3",-57.4209297587149,12.5968854286907
"OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO",28.9191502964184,22.7872994469397
"CCCCOc1ccc(cc1)N=O",-5.00354777373321,-29.5740821038295
"Nc1cc(Cl)c(cc1S(=O)(=O)O)C",3.554032905426,-21.9196259244562
"COC(=O)C1=CCCN(C1)C",-6.29438585409099,-39.2712939140653
"CNC(=O)ON",-19.2774325933445,55.3842286186161
"OC(=O)C=C",38.1114977208205,-7.91167324782015
"OC(=O)CC(=O)O",-43.5304064825144,-7.58256773916779
"CCCCC=O",34.2554918996883,-24.0510935574857
"O=Nc1ccccc1c1ccccc1",-11.2664694806467,-27.2034765831802
"Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C",21.0770085988818,28.542148122034
"SCC(C(=O)O)NC(=O)C(SC)(C)C",-16.2778840213207,-7.81966634451405
"C[n+]1ccc(cc1)c1cc[n+](cc1)C",-19.9466115134552,-24.019547473321
"N#N=NCC(C(C(C(C=O)O)O)O)O",-16.653229843607,-33.5747025456644
"CCCCCNc1snc2c1cccc2",-9.17986024966885,-8.61769893572792
"CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC",22.0660888262278,18.2515198894679
"[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C",3.4641344376969,-21.9656301420764
"[O-][N+](=O)c1cccc(c1)S(=O)(=O)O",10.9643577509177,-20.7831548692456
"COc1ccc(c(c1)C(C)(C)C)O",-22.746326885561,-27.0436404634182
"ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]",1.53131740393295,-23.2347484981693
"CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C",1.58709471634638,41.8808020873622
"OCc1cc2ccc3c4c2c(c1)ccc4ccc3",-31.9769529605204,1.9110620286049
"CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C",6.54240693639821,15.2202514212113
"C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2",3.2737124206037,45.9734304238857
"N#Cc1ccccc1C#N",24.6479815691048,-19.5250626940288
"CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-]",5.87360480026541,14.9371998102697
"CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C",35.6052012271076,13.9490610241469
"C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1",-3.9576272335248,20.2265740157472
"CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3",-4.41075937456938,43.7483626597871
"CCCCCCOC(=O)C=C",-9.54266265898736,-42.5812131583291
"CN(N=Nc1ccc(cc1)C(=O)O)C",-5.37903519257979,-28.8205661763178
"ClC(c1ccccc1)(Cl)Cl",16.624596367772,-17.5544423075787
"CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC",40.6029665960829,15.0530371944062
"O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1",-7.57656149814665,9.41922768998383
"CCC([N+](=O)[O-])CC",29.6277970322047,-31.9858815794165
"CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC",1.21777865504905,14.6109703925113
"N#Cc1ccc(cc1)C",23.6875420681786,-26.5562252471752
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-]",-12.5693205243548,34.8162649795542
"COc1nsc2c1ccc(c2)OCC1CO1",-1.71751566246633,-13.9971830808872
"Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl",19.8542042184688,2.70444804012653
"[O-][N+](=O)NC(=N)N(N=O)CCCC",-8.57577734372207,-42.991892537282
"CCCON=O",36.1700151947494,-17.5448864054092
"CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C",-16.3345076681049,10.1489541656193
"OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3",-10.0154232493079,33.2835687362782
"O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl",13.4052476279063,-11.572717650313
"c1ccc2c(c1)ccc1c2c2CCCc2cc1",-31.0123185874052,1.56896404331808
"NCCC#N",6.19809271821418,62.265153121227
"Clc1cccc2c1c1ccccc1o2",1.58344388000091,-24.295974763177
"C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2",-28.3404563996976,8.12710087422495
"CCCCC",5.90844859564601,61.7178693793247
"Cc1cccc(c1)O",52.9976643958321,-1.32230547203555
"CCCC(=O)OCc1ccccc1[N+](=O)[O-]",-7.27958585994935,-12.2698488953048
"BrCc1ccccc1",22.5692623566205,-8.28336887743449
"N#N=NCCC(C(=O)O)N",9.92119113356759,-44.5881295359399
"ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl",-9.10542995870189,17.1194428326548
"CC(CCOC(=O)/C=C\c1ccccc1)C",-9.99871408296401,-7.96422206405295
"Clc1ccccc1C(F)(F)F",17.8667677796547,-16.2762074530327
"NNS(=O)(=O)c1ccc(cc1)C",2.56076532854224,-30.434034776324
"FC(C(F)(F)F)F",33.2549564545391,-8.35618321104447
"Cc1ccccc1S(=O)(=O)N",9.85037056875615,-33.2416366403377
"Sc1ncc(c(n1)O)C",24.1434715823595,-20.0421446650184
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl",12.1378612131284,-18.8774193802128
"c1cc2ccc3c4c2c(c1)ccc4cnc3",-34.3488564240296,-5.26795048904078
"ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl",16.1013394889025,-12.9878095982092
"c1ccc2c(c1)cc1c(c2)c2ncccc2cc1",-30.300088701177,-0.691309349518931
"CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C",-14.4810160333003,0.299833866973156
"Cc1ccc(c(c1)C)N",17.8865349776472,-35.1898232389385
"CN(N=O)C[C@@H](CO)O",-39.3467970285027,-37.6657587508879
"OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C",10.6102997826679,6.74019495795331
"ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl",16.6409121292641,-12.524207506199
"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC",-57.4589272280795,-7.38989735433128
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C",20.2982256426646,48.8527954864269
"O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3",-18.1674403466515,26.2429198800191
"Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C",-12.7959356324375,24.6661335173405
"OC(=O)/C=C/c1ccc(cc1)Cl",8.2974589053156,-38.1239210188848
"CCc1ccc(cc1)[N+](=O)[O-]",13.8818275941664,-33.9937312432968
"NC(=O)CCCCC(=O)N",-3.96582057694796,-43.4119522053849
"[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-]",-25.4855880242238,2.35235977176764
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",4.38606551135723,9.02469986883782
"OC(=O)C1NCc2c(C1)c1ccccc1[nH]2",-24.8117225851567,-11.2149879161325
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"NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl",7.20261776403819,-9.48572929223191
"O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1",3.6850201356276,21.9060425143997
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"CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",-5.75421497723611,-17.8354958717418
"O=P1(OCc2c(O1)cccc2)Oc1ccccc1",-1.06710899156685,-7.25865397041644
"Cc1cc(ccc1N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",32.0496924238456,12.0598760357312
"O=Nc1ccc(cc1)N(C)C",10.8338823240314,-35.8568483276922
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"CC(=C)C(=O)OC(C)(C)C",-6.18304743456706,-45.7552689772259
"CCc1ccccc1",21.3629074772398,-30.8553999116981
"Nc1ccc2-c3c(-c4c2c1ccc4)cccc3",-33.356858928736,-2.24805665307601
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"N#Cc1cc(ccc1N)[N+](=O)[O-]",15.3761272969546,-24.3280187012877
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"N#CCCNCCC#N",-39.3799565644435,-37.6574636570448
"O=CC(C)C",36.9098887812221,-15.8217959581586
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"CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC",37.3343303223254,12.8670191677136
"Clc1ccnc2c1cccc2",12.5974271944288,-24.1464052934058
"COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2",-27.3026896239476,4.75460163823506
"ClCC1=C(Br)C(=O)OC1",22.3474495277817,-8.81244875213002
"CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2",0.0314004622299837,27.1238796624875
"COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC",38.0264423813152,9.29618601465082
"CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O",10.0681526194679,30.5114991377326
"O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O",-13.2157368211139,-20.0663345297785
"O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-]",-3.71911931141144,5.85798874706509
"NC(=N)S(=O)O",34.7294804731007,-10.6442457216775
"[O-][N+](=O)c1ccc2c(c1C)cccc2",-13.732090295443,-24.5664052222448
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br",-0.501194844517533,7.50131913075895
"C=CCOC(=O)COCCC(C)C",-13.0687309186861,-43.1454659211271
"Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl",13.5307431206624,-11.5512278091947
"OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1",-7.14089583224597,30.0726442302032
"Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C",1.42480298426127,45.1412420247662
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"OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-]",7.74017514826217,32.9888812055325
"COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C",-13.928807315099,24.9413475935833
"CCOc1ccccc1C(=O)N",-7.28161937938684,-35.1747646515757
"OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O",-38.3262122327601,22.3922062922488
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"CCCCCCCC/C=C\CCCCCCCCN",-35.9831566852354,23.508867742281
"NCCCNCCCN",-39.1084923502166,-37.7057505392709
"NCCNCCO",-41.7850759031027,-8.25913864433971
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"CCOS(=O)(=O)OCC",41.1648863399081,-0.308432149871187
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"[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-]",-25.2038985924609,2.11409671398068
"O=C1C=C(C)C(=O)c2c1cccc2",3.67655499071166,-26.1622910165548
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"O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1",-0.840090659110283,-27.7908073463267
"CCCC(=O)OC1CCCCC1",-14.0899495814734,-43.6611958197813
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"CSCNc1ccccc1OC",-12.9669143293341,-30.6019510256497
"O=Cc1cccc(c1)Cl",24.1136516817469,-18.9435520608536
"CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C",-12.7548093029491,24.354248865032
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"[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O",-11.1426520349802,-0.578973829262938
"O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-]",-3.14198030983827,-6.31198647990366
"N#C/C(=C\c1ccccc1Br)/C(=O)OC",14.8227535015046,-7.28797274641731
"[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-]",-26.0447827350175,-15.567589077032
"[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C",0.434112965239572,17.9653724139343
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"O=NN(Cc1cccc(c1)C)C",-8.43275938844831,-32.624068799277
"OCC(CO)(C)C",55.1407497377248,-1.5059918848735
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"CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C",10.00885943603,15.102824923505
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"Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1",-16.6134009616323,26.4790124536316
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"O1Cc2c(C1)cccc2",-43.2151678070217,16.1796925440202
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"S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",-1.00299392400745,-10.5380959966759
"CC(C(C)C)C",26.7759238803871,-38.5101506617011
"c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2",-17.8408453727342,22.6374914567129
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"CNc1ccccc1",26.0708256271363,-26.6359072831193
"O=C(C(=O)O)C(=O)O",-21.8798430918583,47.5455322358794
"c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3",-29.7979966366722,9.92670197496961
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"CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C",-14.8395309076623,-14.5790789153451
"C/C=C/1\C[C@H]2C[C@@H]1C=C2",23.1843825366121,-37.7467903108935
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2",-18.1145966388252,27.5440594995133
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"ON=C1CCCCC1",26.6798962000203,-36.5448599677312
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"NC(=N)NNc1ccc(cc1)N=NC(=S)N",-5.23676493239355,-19.5567637483973
"CCc1c2ccc3c(c2cc2c1cccc2)cccc3",-14.8627505169597,23.3934922722116
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"BrC(=C)C=O",27.4010535411223,-7.01725454689784
"[O-][N+](=O)c1ccnc2c1cccc2",6.47662658039828,-26.6998517987585
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"CCCCCCCCCCO",-33.4096303640674,33.4476404923715
"[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-]",-23.199107268769,3.04272681421441
"Cc1cccc(c1)C(=O)Cl",16.9914096103506,-25.7979779685211
"Nc1cccc2c1snc2",19.6791989632398,-21.542101638442
"COc1c2ccccc2[n+](c2c1cco2)[O-]",-19.8595863698255,-16.1161104229948
"COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3",-7.16926622301769,23.8062933516745
"CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C",-41.9410362094496,-18.9997296140494
"O=C(Nc1ccc(cc1)Cl)CCC(=O)O",-4.32323666167539,-18.9117778186736
"OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1",4.04631421812756,14.0991502736784
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"COC(=O)/C(=C/c1ccc(o1)Br)/C#N",16.151432418094,-6.40954541686929
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"O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-]",-12.0090569361092,32.984395977695
"c1ccc2c(c1)nccn2",-60.3332740122834,10.5276951969315
"N#CC1=Cc2c3c1cccc3ccc2",-11.7636618315794,-22.2193840717459
"CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1",-8.31322947265864,35.1712127910329
"C=C1CCC2CC1C2(C)C",-22.3046746579443,-36.4506243828482
"NC(=N)NS(=O)(=O)c1ccc(cc1)N",-7.27698095000426,-24.8129679337126
"CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C",1.70248199962774,-0.0475988860465745
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"Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1",-22.9372394056176,3.05783316166968
"OCCBr",27.3493435502825,-6.98079664737502
"OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C",40.4950322350793,24.3820246576124
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"Oc1ccc(cc1)c1ccccc1",-9.99693767388885,-27.3055571940984
"CC(=O)/C=C\C1=C(C)CCCC1(C)C",-21.011987263052,-3.21331791265377
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"COc1cc(ccc1N)[N+](=O)[O-]",6.9490955698307,-34.5164984687643
"C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-]",18.7972048817911,38.1713721674487
"COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C",14.8820878726375,29.3172914708457
"O/N=C/C1N(CCCN(C)C)C=CN1C",8.8338231080136,-0.457028276624691
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"OCCCCl",6.19063202663637,62.2889127683553
"OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1",5.73574299183306,-6.42815487047427
"CC(=O)OC[C@@H](CO)O",6.57614915542688,-44.565571564278
"COCC(=O)O",37.819373615415,-17.5812490265307
"O=Nc1c(O)ccc2c1cccc2",5.04626499572455,-26.5135133125252
"Cc1c(N)cccc1N=Nc1cccc(c1C)N",-2.94445760276222,-0.0979678027794604
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O",14.5527230919966,-22.1305445374206
"Clc1ccc(cc1)C(Cl)(Cl)Cl",13.9595061301609,-15.4477106326
"CC(=O)c1ccc([nH]1)[N+](=O)[O-]",-33.4077361588555,33.4517335997761
"Nc1ncnc2c1cnn2CC(CN=N#N)O",-10.8540727539013,-15.294724038451
"NC(=O)c1cnccn1",29.1242549289019,-20.3578656589154
"OC1C2OC2c2c(C1O)ccc1c2cccc1",-26.7657564706988,-9.73274713777118
"C=CC(=O)OCCOCCOCCOCCOC(=O)C=C",-37.3721988702246,23.8874916295479
"O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl",7.11672561041756,-12.6424039773137
"CSc1cc(SC)c(c(c1N)C)N",-56.2444123890202,-6.25807452447765
"CCN(c1ccccc1)N",-0.300779826573825,-37.6995904925958
"CCOCCOCCOCC",-33.4068724791116,33.4544922166067
"COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C",8.56513980433603,16.345981886999
"CC(OOC(C)(C)C)(C)C",-6.85702013286127,-46.0862774169715
"CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C",-40.1366192879437,-19.7014123792095
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2",-19.5403115197226,18.0828969580941
"N/C(=N\OS(=O)(=O)O)/c1ccccc1",-1.47049526725312,-30.6615206271205
"ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-19.5147237622013,28.4373977582803
"O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O",-5.25887521397848,-37.1306203486965
"Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C",-55.2357280889016,25.538366530064
"CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4",-18.2623228581231,26.6839324185876
"CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O",-6.24940018003247,0.294893118824347
"CNC(=O)ONC(=O)NC",6.84435051488827,-43.5029961492305
"O=S1(=O)CCCO1",31.1505188729126,-15.331134803114
"Nc1nc2c(n1C)ccc1c2cncc1",-20.4172786480059,-20.1819474730788
"ClC(C1=C(Cl)C(=O)OC1O)Br",22.6247376074321,-3.05405017774268
"Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-4.82608568909298,27.590009612132
"Nc1ccc(cc1)Sc1ccccc1",-2.95832499490902,-17.5164175325709
"CC(=O)N(c1ccc2c(c1)cccc2)O",-17.7763453365814,-17.6459454218254
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC",-1.31954225435555,-31.6155155682176
"[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",-12.8433180085983,33.7473062367107
"[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1",-15.9433168061386,-20.621688915063
"CCCCCC(=O)N",5.07377690447591,-45.9275666402185
"Cc1c(NC)ccc2c1nccn2",-11.6751752822216,-32.4230695241097
"O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1",-9.34225327605703,8.48728661629102
"Clc1cnc2c(c1C)cccc2",5.046315617497,-26.395798228555
"O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",3.45114321282011,-11.9729237798441
"CS(=O)(=O)OCCCCOS(=O)(=O)C",-5.5050887552702,-20.3661664557517
"O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]",-8.0292802231399,-10.0391603599218
"CCOC[C@H]1CO1",31.6425517705187,-25.85818805542
"c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2",-26.2220773182307,19.9624698528171
"Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl",-37.7218227804537,-21.169926651204
"COP(=O)(OC)OC",52.9850139964932,-1.41299206752089
"OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2",-14.6520811781916,28.2409886130924
"ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl",3.70736586019892,-11.9639047754352
"ClCc1cccc(c1)CCl",39.269679241545,0.148297589300523
"O=C(Nc1snc2c1cccc2)Nc1ccccc1",-2.14206870666073,-5.77792899594457
"CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C",24.1860722576655,28.431472177554
"O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2",-55.9959254624848,21.968338375403
"C/C=C/c1cc(OC)ccc1OC",-16.119033296968,-27.8404303101098
"OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O",0.548362165885697,16.0110873183259
"n1ccc2c(c1)cnnc2",-60.3335960700821,10.5274371357746
"CC/C=C/C",6.01551809460229,61.9469752490236
"Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-26.1331676417054,20.1317019342952
"O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C",3.41199998300294,3.21484514170886
"CC(=O)c1ccc2c(c1)cccc2",-10.9328060675928,-25.029436042892
"ClCC(=O)c1ccccc1",17.0459974396924,-25.3016792222856
"[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-]",-28.8113581350612,14.3210655435159
"O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl",15.9728925960945,-14.2917084053909
"Nc1cccc2c1c(O)nnc2O",5.01866823391053,-26.7779530824899
"CCC(=O)Nc1snc2c1cc(C)cc2",-7.44237892136986,-15.1613393903004
"Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N",-0.352426502439436,16.0261275033614
"COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC",5.83453477912137,28.5981587928491
"O=NN(C(=O)Oc1ccccc1OC(C)C)C",-8.67388357320472,-3.66423694267094
"Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-]",-32.9971239874639,3.49068041695007
"CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C",-3.58721240466914,44.7390623411929
"O=NN(c1ccccc1)C",17.9944892850527,-31.8343483497097
"CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C",4.18749220914525,14.403068047437
"CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC",14.6049445380512,13.6484928164629
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl",-1.70338020674982,-5.3360545069831
"ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",6.39640481786331,20.0851330985118
"c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1",-33.6397614335086,2.70217141776367
"Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N",-10.1573919681359,6.46289512251918
"COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O",-9.67509682055776,10.5109239262177
"C[Si](O[Si](C)(C)C)(C)C",-38.7777987880875,-37.7482698460477
"CCCCCCCCCCCCCCCCCC(=O)N",22.3153129048516,9.80370039860815
"CC[Si](CC)(Cl)Cl",55.1408134575982,-1.5059201569011
"Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1",-6.0588086998076,-2.87903066642306
"[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C",6.23416790715819,-22.9354954668197
"CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C",-7.06750609642483,9.96995395496615
"COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3",-7.65242738270328,23.8801303206923
"CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C",39.7207357953445,9.36592923472237
"O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC",-5.46125880696061,33.994481956681
"C1CCCCCC2C(CCCC1)O2",-20.247617972039,-2.60225429747914
"OCCc1ccc(cc1)N(C)C",-15.4761107107172,-31.9704748524795
"Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O",-22.0310275187124,18.3089271942082
"ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC",19.147442657374,25.3580668566495
"CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2",-3.81089790175126,23.9724605711642
"OC(=O)c1cc(O)c2c(n1)c(O)ccc2",-11.1780797880814,-23.9717547713469
"O=C1CCCN1C",-42.5071183907373,-7.87702541235049
"Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",-56.2216478183696,-6.24869927234373
"N#CC(O)(C)C",36.9876924054891,-15.7617131622969
"CC(C[C@H](N)C)C",-41.1922597346213,-8.41897652723357
"NCCc1c[nH]cn1",30.6454812248897,-28.8676806490252
"CN(NC(=O)CCC(=O)O)C",-3.93540710408514,-41.750831029914
"Oc1ccc2c(c1)cccc2O",6.65074264948381,-27.8077004045568
"Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O",32.8434648335481,11.8087774472998
"O=CCCN(C(=O)OCC)N=O",-0.731957646100758,-39.9291552975329
"CCOC(C(=O)C(O)O)C",-0.362020565034992,-42.6117371147537
"CC(COC(=O)C=C)O",6.66209120571039,-44.226825901515
"OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2",-21.2598042665943,20.2711813125562
"Oc1ccc(cc1)Nc1ccc2c(c1)cccc2",-5.61199720853208,-4.54127344918959
"COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC",-7.0876660539315,11.6809511198865
"O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O",12.2973588429687,36.5419603675571
"[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]",-57.0582860773676,-7.00153753729516
"CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C",-13.0576990375192,16.6856664826573
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C",1.6422384865615,11.9129740068261
"[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1",-23.1622953610546,-15.3185945775533
"CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3",-23.3260676860141,-1.79066479571789
"CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl",-2.24832288030649,9.26201830854395
"COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC",-48.4329935007121,3.82656221691896
"COc1cc(ccc1OC)CC1CO1",-13.7987934091556,-15.5086882376848
"Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-]",6.91940894661946,-7.67159140052679
"CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2",-26.1295855914525,8.40688538059356
"O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1",2.97489366130129,37.9870304122987
"Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F",-55.2358842878552,25.5379156552504
"Nc1ccc2c(c1)c1ccccc1cc2",-22.5488500841898,-17.750881620338
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1",1.76356179363294,22.6519420424986
"c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1",-41.3108979478416,-19.2336281789037
"COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-]",-5.34445851130215,13.577779164843
"CCCOS(=O)(=O)C",30.0539787838527,-27.4872405008521
"[O-][N+](=O)c1cccc(c1C)N",11.4720551666884,-33.3103199801656
"Nc1cnc2c(c1)cccc2",10.5773101482476,-28.5411478227912
"O=C(c1ccccc1)OOC(C)(C)C",-7.34344484500407,-16.9180568328191
"CC(=O)C1(CCNCC1)c1ccccc1",-26.8471250113121,-5.45192814714985
"NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N",29.4320864548278,24.7410550404547
"O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl",17.8567421965471,-12.9994313503797
"CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1",7.99197465545717,39.1951705843952
"Cn1cnc2c1ccc1c2cccn1",-12.4329613079419,-23.9096481090973
"Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-5.01436378208592,26.9064373317431
"Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]",-11.6461016222075,-2.43990547231973
"Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O",-4.7629960488236,9.35658837362566
"OCN1[C@H](O)[C@H](N(C1=O)CO)O",-23.6157720005159,45.0281826056473
"[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O",-11.5638907093538,-1.24075531536698
"OC(=O)c1c(N)cccc1N",11.2861661286169,-33.3640381857915
"Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1",-13.5886260802419,31.1555997157534
"Cc1ccc(cc1)Br",22.643156045774,-8.28006231217356
"CC(CN1CC(OC1=O)C)O",-6.19670129628171,-39.4157653742269
"CCNS(=O)(=O)c1ccccc1C",-18.0315371032503,-26.3363860506232
"Nc1ccc2c(c1N=Nc1ccccc1)cccc2",-6.47916472438482,1.78515969189007
"Clc1ccc2c(c1)cccn2",12.935409364926,-24.1239088554673
"CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1",-15.6693560341144,-12.3336021110903
"CCCCOC(=O)C=C",5.02212731310566,-44.6645819831315
"CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC",6.24489987671602,-4.34992900513739
"Oc1cc(O)c2c(c1)oc(=O)cc2C",-56.8459182012297,13.016458804758
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C",-28.1603277141238,1.77510223747827
"[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1",20.7306591570772,31.6391457153523
"O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-]",0.159162003446832,-14.562499739364
"ONc1ccc(cc1)Sc1ccccc1",-2.73386036782688,-16.6253538372059
"O1CCOCCOCCOCC1",37.335774558018,0.57680331989018
"BrCc1c2ccccc2cc2c1cccc2",-56.6261294718083,5.44487552744229
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",-28.9180699611325,14.5775911170962
"C=CC(=O)NCCCN(C)C",-10.0942001019451,-42.7525164907783
"Nc1cccc2c1c(N)c1c(n2)cccc1",-23.2743022712427,-13.3449392256056
"O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",-33.1251367948311,4.54856541993092
"Nc1ccc(cc1)[N+](=O)[O-]",22.8408260574657,-25.6332840692056
"COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C",30.4376443406251,14.8150242478118
"Clc1cccc(c1)Cl",53.0318950726346,-1.14306961226369
"CCc1c2ccccc2cc2c1c1ccccc1cc2",-14.446839026937,23.9949974248517
"CC(=O)NCCc1ccc(c(c1)c1c(O)c(O)c2c(c1O)C(=O)c1c(C2=O)cc(c(c1C(=O)O)C(=O)O)O)O",28.0642782703648,19.0869841079947
"Nc1ccc(cc1O)c1ccc(c(c1)O)N",-14.1375596844773,-12.264602740851
"CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1",-5.80376241579517,20.8032012390811
"NCCS",38.0392269921948,-10.6134923123521
"CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C",-11.984440714734,12.521093000062
"C[n+]1c2ccccc2nc2c1cccc2",-56.7229232874573,13.1097778712827
"O=NC([N+](=O)[O-])(C)C",32.4372703097128,-21.494892031783
"C1CCCCNC1",-54.8690612091485,26.8180319060482
"Cc1cccc(c1)Br",53.0765699655243,-1.03474669325692
"Clc1ccc(c(c1)Cc1ccccc1)O",-6.28883846028759,-13.9182763332283
"COc1ccc(cc1)N",20.6610788384691,-30.9197919373756
"ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O",2.7592313187817,9.50479314511252
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-]",-26.1412497726752,-13.7691880117929
"OC(=O)[C@H](O)C",35.8488460758779,-15.0408116633434
"OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",-6.8887553275632,6.75103371766429
"CCCCCCCCCCCCCCCCCC1=NCCN1CCO",22.1203091289788,18.079486065001
"Nc1cccc(c1)c1ccccc1",-10.8679993620505,-27.404652707007
"ONC(=O)c1ccccc1",21.0560369276807,-29.4024643344914
"NCCN1CCNCC1",-3.16395948232281,-45.7128078804858
"ClCCN(c1ccc(cc1)C)CCCl",-17.6333656990004,-10.492245815908
"OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1",-4.33709322974575,32.9900401020699
"COC(=O)c1cc2c([nH]1)c1ncccc1cc2",-23.5543044273823,-14.4110824164021
"[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1",-10.2855991680138,34.0604317260477
"Clc1cc(Cl)c(c(c1Cl)Cl)Cl",-55.4541374814477,-5.5204041024149
"Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]",-2.61487532585545,-9.99733275745232
"CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C",1.4830018358625,22.8545552917249
"O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O",7.11540199653444,43.4172912958973
"O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-13.7328365207326,-9.97803888077827
"ClCC[N+](CCCl)(C)[O-]",41.1647489096643,-0.308430239853833
"Cc1ccc2c(c1)nn[nH]2",20.2332481099553,-26.9653899089938
"ONc1cc(NO)c(c(c1)[N+](=O)[O-])C",1.55636838365596,-21.7446414807219
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2",1.68613485084392,13.2945012205604
"c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5",-14.4306850173068,29.6283779950491
"COC(=O)C1OC1c1ccccc1",-3.32816193709715,-29.3089490505267
"CN(C1CCCCC1)C",-19.4575421807773,-36.6847260359989
"CC(C(=O)Nc1ccccc1)Br",16.6521767693345,-6.68874464129923
"OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O",29.0290135195119,16.0750080017412
"O=C([C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(C)O[C@]2(N(C1=O)[C@H](Cc1ccccc1)C(=O)N1[C@@H]2CCC1)O",35.5777804426074,12.6540655715453
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3",-21.5927433144814,-18.5696254527101
"O=C1C(O)CC(N1C)c1cccnc1",-18.6774202836896,-31.0100240404617
"CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1",-6.36187250572292,0.491330452465447
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3",-33.2315161071152,0.736113665046729
"CCCCCCCCC",-38.9798385285685,-37.7234449867734
"CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC",11.0671953109526,24.9746947178793
"CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C",-48.2290805332681,4.15268004982585
"Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2",0.0407532592104836,15.578606258732
"CNCCN(c1ccccn1)Cc1ccc(cc1)OC",7.3621507227436,11.0333624186648
"CCCO/C=C/C=C/C=C/C=C/C=C/CC",-11.2184383232063,-6.54518665352796
"[O-][N+](=O)c1nccn1C[C@H](COC)O",-14.0754970030737,-30.5281026833848
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",27.233998695952,26.2769724176935
"CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",-11.0749338458994,-5.72163996731885
"CC(=C)C(Cl)C",31.9221484023894,-20.0961479531745
"COc1c(C(=O)O)c(O)nc2c1cccc2",-19.6229652702432,-16.1180204575423
"CC(Cc1ccccc1)N",-4.44586799144873,-39.5812098738139
"O=C1CCC(=O)O1",-43.5753160920067,-7.56257527857945
"[O-][N+](=Nc1ccccc1)c1ccccc1",-3.91743343865009,-17.0412855298589
"COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O[C@@H]1O[C@@H](C)C(=CC1=N)O)O)C(=O)c1c(C3=O)c(O)ccc1O",40.451549040823,7.35671702921863
"O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C",-8.3963476971998,-7.79402915104092
"Cc1cccc2c1cccc2",5.00383186012287,-27.8183484368566
"CCOC(=O)C(CS)N",5.34311197996885,-43.7919414647155
"C1=C[C@H]2[C@@H](O1)Oc1c2cccc1",8.44636512533394,-26.5833443008133
"ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl",-45.0616840307102,5.81106574786264
"CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",0.0522455261855977,24.7883522490207
"NC(=S)N",-14.8978511399377,56.6752126321697
"Clc1ccc(c(c1)N)N",21.9831646293344,-23.7869566955704
"COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3",0.444078431199361,33.833679923532
"OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO",12.3685734890601,28.6257314638019
"O=Nc1ccc(cc1)c1ccccc1",-9.95934238466442,-26.86500358092
"C=CCN(CC=C)CC=C",-22.8792645049225,46.074210987422
"COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC",-12.0230593171598,9.60821048628026
"CC(=O)c1ccccn1",24.4190209534133,-25.4580766477801
"O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-]",1.56180775794187,12.0156128307896
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N",-41.339486410976,-19.2430713065233
"CC(C(=O)OC)CN=N#N",15.5202686523115,-38.5934104929831
"c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2",-16.7452819498737,22.2407089747209
"O=NN1CCCCC1",27.4136944996057,-35.9495528754137
"CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-3.47936773829177,18.7996416145541
"ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl",-9.69144328484659,20.4742985501013
"N#N=NCC1OC(O)C(C(C1O)O)O",-16.8901191377223,-33.8012281525704
"FC(OC(C(F)(F)F)Cl)F",26.8265984690364,-13.3616514932724
"Nc1ccc(cc1)S(=O)(=O)O",14.2025152351731,-28.3517222816708
"Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",5.61637949727427,-7.83560363978712
"CCCCCCCCCc1ccc(cc1)O",9.04063671639855,1.87806853309359
"O=NN1CCc2c(C1)cc(c(c2)OC)OC",-19.1278903212724,-6.79247116483226
"C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3",6.22833799465747,44.494370368498
"CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",-37.8159559468677,23.0583151193697
"OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C",40.0390453970973,9.60662235495029
"COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O",-25.4464501075758,0.290535456755914
"CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC",10.7044063737876,34.9892010722711
"NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",8.46963589151494,-38.6523781548935
"OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C",7.05200895966031,35.9427308395801
"C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C",26.3978521780488,26.2593940169261
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)C",-16.3857240341289,4.37153190840979
"C/C(=N/O)/CC",-19.0345711984466,55.7381957938289
"Nc1nc2c(s1)cccc2",19.3733054318839,-21.3628635417933
"CCCCOO",34.2747077733935,-23.9129222337406
"COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1",3.14794057192222,23.3687849413713
"Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N",-10.0300353479671,-1.62517916310166
"c1ccc2c(-c3ccccc3C3C2O3)c1",-54.8675974780852,26.8241685438513
"OC[C@@H]1O[C@@H]1[C@@]12O[C@H]2[C@@]2(C(=CC1=O)CC[C@H]([C@H]2C)O)C",-2.91819032217965,43.6820039187899
"BrCCOC(=O)C(=O)OCCBr",20.516616177489,-4.90512940820303
"Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3",-22.2646146204086,18.1033218228816
"C[n+]1ccc(cc1)c1ccccc1",-9.62039352773128,-26.8149925286418
"Brc1cc(Br)c(c(c1)Br)O",22.3090571538355,-2.38343498902593
"COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2",17.6845879312311,31.4099520954611
"[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C",12.8795870669171,28.1063682480317
"Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1",-23.7107509251273,24.2059449847068
"C1CN2CCN1CC2",-44.6104248895079,13.1737159214908
"COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O",-38.2233587633642,22.5279587423172
"Nc1ccc2c(c1)nc(c(n2)C)C",-10.4599314195369,-28.5355549982605
"Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl",18.5368652311523,0.375584278568414
"O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-]",8.08108577938296,24.8056217953328
"Nc1ccc(c(c1)N)N=Nc1ccccc1",-4.60260808862709,-14.4394320161704
"OC[C@H](O)C",36.4919351807964,-16.2222345965461
"CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O",8.783421738882,9.46296994079143
"Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl",5.21446539983389,-13.9948965942097
"C=CC(=O)OCC(C)C",4.29247768814998,-44.0451024600193
"CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-5.16780886892288,-0.939554272634175
"Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",-56.2225670446018,-6.24922232195981
"OC(=O)C(Cl)(Cl)C",30.3088347363768,-10.5342732278027
"ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl",5.93157618366988,-11.7312563320828
"CN(CCOC(c1ccccc1)c1ccccc1)C",-44.8768164461234,12.4117240481199
"C1=Cc2c(C1)ccc1c2ccc2c1cccc2",-30.8155553578749,-0.892474042794829
"CC(=O)OCc1c2ccccc2cc2c1cccc2",-15.5492789745522,7.90510948131441
"COCCOC(=O)C=C",6.88990991158726,-43.7576966273751
"OCc1ccccc1N=Nc1ccc(cc1)N(C)C",-4.09502245246195,0.120966556358252
"OCC=C",38.6579924043724,-8.86565793520388
"Clc1c(O)cc(c(c1Cl)Cl)Cl",-55.4551124694841,-5.52138409564373
"CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl",4.85067016169795,-16.9761090517341
"Nc1ccc(c(c1C)N)N=Nc1ccccc1",-6.02333839725795,-6.92627016513328
"BrCCCCCBr",-42.976340576367,-9.05044405194649
"CCN",4.06174349855812,63.2356851396945
"OCCCl",35.9480451296831,-8.19390662159343
"CCCCCCCCCCCCO",-33.2076233641399,30.5993458833734
"O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1",-34.0962270692983,-3.69206829405475
"BrC1=C(Br)C(=O)OC1",-55.2398036430126,25.5238591324536
"Clc1cc(Cl)c(c(c1)Cl)N",18.1350457148106,-14.5573136959709
"c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3",-11.5298323671825,34.4970345732111
"CC(CNCC(C)C)C",-38.9655832850677,-37.722340103502
"COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1",-17.0865061572281,21.2955541603953
"Nc1n[nH]cn1",36.9916532808749,-10.3077353328239
"CCOC(=O)CNC(=O)C(Br)C",16.2721585328878,-5.94363502649163
"NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N",16.5914826043228,28.7652274649681
"ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",-45.064830590509,5.80985682708472
"OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN[C@@H](c2ccccc2)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O",44.287028930299,5.66655050232398
"CCCCOC(=O)c1ccccc1N",-7.77046356305798,-17.5234770427049
"CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-10.1437529692256,31.8842567625664
"c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2",-26.431946159908,20.2100823718392
"CCCCCOC(=O)C=C",-4.4937891744548,-42.493877044084
"CC(OS(=O)(=O)C)C",25.8979020608529,-30.9249154375084
"Cc1c2ccccc2cc2c1c1ccccc1cc2",-25.2721412191015,11.0445258736391
"O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3",-55.2352754258209,25.5402189338379
"OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1",-7.1617437278723,-3.85804627729256
"Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N",-54.1978996160951,3.74869644496732
"CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C",-0.697895630118551,21.3596568397116
"COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O",28.9619627694064,21.1392578579339
"BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-18.4616271546388,31.4733190674766
"c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1",-39.9128689800527,-19.8150843099432
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2",-25.1691949171529,-14.4243694923545
"Nc1cnc2c(c1C)nc1n2cccc1C",-20.4454484104941,-8.87986332042218
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F",7.05917723609827,22.9160508426339
"CCCCCCCCCCCCOC[C@@H]1OC1",11.016134619769,3.57231216470789
"CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3",-15.3174721888734,16.7494087651653
"Cc1cc2ccccc2c2c1c1ccccc1cc2",-24.9878682501774,11.1347593437339
"Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O",-24.856730072259,43.3288218467772
"O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C",5.89936903161788,34.4308879709088
"OC(=O)Cc1ccccc1Cl",15.0766782911707,-23.3848166434653
"C=CCCC(C=O)CC",-4.51265206731618,-43.9105230934222
"Nc1cnn(c(=O)c1Cl)c1ccccc1",-7.70324596566032,-23.4445506513714
"Nc1cnn(c(=O)c1Cl)c1ccccc1",-7.70343308726052,-23.444570272033
"COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C",33.532561681981,15.9660130970353
"c1ccc2c(-c3ccccc3C3C2N3)c1",-54.8675585325437,26.824186225957
"c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2",-26.16283828948,19.4915569923687
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O",7.15294827260715,34.3138782495587
"CC(C(=O)NCc1ccc(cc1)Cl)Br",13.7783196222689,-6.09895709357817
"NNC(=O)CNc1ccc2c(c1)cccc2",-12.038596348005,-13.9211538299307
"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",-21.3101532797893,25.6130849424104
"O=C(C1(C)OC1)Nc1ccccc1",-5.44081963286064,-29.2027668020062
"Oc1ccnc(n1)O",53.0204713474758,-1.17629481495322
"COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl",10.7652982503855,-16.4145904060415
"OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C",16.9377640903669,11.7298194870246
"N#N=NCC(Cn1cnc2c1ncnc2N)O",-10.9109732274501,-15.3848701818376
"ClCCN(c1ccc(cc1)OCC(=O)O)CCCl",-19.1539081428239,3.00514736350306
"OC(=O)c1occc(=O)c1O",21.9684417707878,-20.9725635445739
"[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-]",8.5022768449671,-23.4304899537295
"CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C",-20.3953939917286,-11.0677116239197
"CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC",22.9005161127146,27.8042060314931
"C=CC(=O)c1ccc2c(c1)OCO2",1.47792685664668,-33.3821059100175
"OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C",19.3474098944641,48.9337950151774
"COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O",-0.35733373131018,28.5899820727968
"O/N=C/c1ccncc1",28.3520478827191,-22.206775673496
"C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C",26.4739080043546,34.6818668197149
"O=C(N[C@@H](C(=O)NCC(=O)O)CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC[C@H](C(=O)O)N",11.1595351460894,25.0940681392737
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"[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2",-15.8813099865944,-20.6205632763937
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"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C",6.49637052174745,-31.8834533524666
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"COc1nncc2c1cncc2",9.05559322205502,-31.1218306313303
"OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N",-10.8553418772176,-15.8971269567831
"O=NN(c1cccnc1)C",20.9086380609783,-29.8112783846929
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"[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-]",-25.340428309989,1.06245690366309
"ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl",-34.5947738392276,28.2438907842778
"O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-3.32610639071924,-6.54376402003108
"c1cc2ccc3c4c2c(c1)cnc4ccc3",-34.3486398207991,-5.30370532899062
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"[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C",13.1603132722183,28.0761852048876
"c1cc(cc(c1)c1ccccc1)c1ccccc1",-38.1755340942603,-20.876465226134
"NCCNCC",31.4353765468189,-30.273159889411
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"CCCCCCCCCCCCCCCCCCO",-35.9548303821309,23.480662291636
"COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N",-11.3257601776023,10.158098477917
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"C/C(=C\C(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)/CC/C=C(/CCC=C(C)C)\C",40.9854542323493,23.4810016377324
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"[O-][N+](=O)c1ccccc1C(F)(F)F",10.1001412178595,-22.5050848648411
"Fc1ccc(c2c1nccc2)F",12.4080894336029,-24.7062070670096
"CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC",7.97178110172063,31.9710925768679
"[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-26.8962797625636,18.6132299285663
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"O=Nc1ccccc1C",23.5230416624172,-26.5510993852875
"Oc1cccc(c1)/C=N/c1snc2c1cccc2",-2.08448987293066,-8.55866914388802
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"ONc1ccc(cc1)[N+](=O)[O-]",18.4429322927816,-27.9364731246052
"CC(=O)Nc1ccc(cc1)N",2.2010639491911,-37.5692646784648
"Clc1c2ccccc2cc2c1cccc2",-56.7228424266533,13.1082338823355
"CCCCOC[C@H]1CO1",-4.09103207959545,-42.715171825189
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"O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C",19.8708550599293,48.9360063369243
"CC[C@H](N)C",35.1294414080891,-25.8044064996314
"CCC(c1cccc(c1)OC(=O)N(N=O)C)CC",-14.6638552329872,3.28987936748809
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"CCCCN(CCC)N=O",-9.15974258865644,-43.2758014317319
"O=Nc1nccn1C",31.8533179350878,-18.1493395760301
"c1cnc2c(c1)C1OC1C=C2",12.6323256343028,-26.3585866272444
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"CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC",-11.8366712554742,12.1983223256466
"OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC",38.9842412793969,13.4719912399011
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"CC1=C(C)C(=O)C(=C(C1=O)C)C",-12.1634902375716,-34.8046649885049
"Cc1ccc(cc1)C",20.3301966805899,-32.0662968501867
"O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1",-16.1184446642711,8.70923172888936
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"ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-14.9046442135504,25.4864495164754
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"Nc1cccc(c1)[N+](=O)[O-]",22.5652935279433,-25.3718169696691
"Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-24.2808022352361,23.4335221263517
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"OC[C@H]1O[C@@H](O[C@H]([C@H](C(=O)N[C@@H]([C@@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCCN=C(N)N)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O",44.1940593776151,5.68802348789216
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"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F",15.1700342071287,-22.2120252060265
"[O-][N+](=O)c1cc2c(cc1)ncn2C",5.34751602640474,-30.366331146805
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"C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1",4.14619551703306,29.2771247596019
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"[O-][N+](=O)c1cccc(c1)C(F)(F)F",11.9247873857417,-21.1994866679546
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"[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-]",-3.92417707850762,43.212492830489
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"[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1",-19.1648736284294,22.4150095224249
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"O=CCC(CCC=C(C)C)C",-13.8911801579702,-45.3872227725492
"Cn1cc2c(n1)cc(cc2)[N+](=O)[O-]",5.28338729913994,-30.577076355879
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"[O-][N+](=O)c1cccc2c1snc2",15.1163606693183,-19.0505178560767
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"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-20.984016605427,25.947661860898
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"CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F",31.3693525214277,24.2530702948761
"[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2",-28.4693737340977,15.3018353584374
"CCN(N(N=O)O)CC",17.7257190529739,-38.4226734915421
"O=Cc1ccc(c(c1)Cl)Cl",19.7066799593281,-16.778781851637
"COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-]",-24.8005646585183,-13.8484538302576
"O=NN1CCN(CC1)C",25.4806108847736,-38.0608906886355
"CNc1ccc(cc1)N=Nc1ccc(cc1)NC",-6.46800609003976,-5.69316525219502
"Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",-5.2869504117889,-11.3275145526465
"OC(=O)CCCOc1ccc(cc1C)Cl",-7.21152415240661,-12.5622663903425
"OCCOCC",35.0788539954274,-22.7028465174566
"O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br",21.060393224952,0.774501173664181
"[O-][N+](=O)c1ccc2c(c1)nc[nH]2",15.0788073288785,-24.6890775233552
"O=Cc1ccccc1[N+](=O)[O-]",19.8578233357088,-24.0538477145907
"Oc1ccc(cc1)C(=O)O",22.6711942962834,-25.1684315513962
"C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12",3.30827150090574,46.0014126323706
"OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",6.87331293639623,-21.7427949060649
"Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O",-4.5845244432725,-5.22728061212753
"C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO",4.97174285434927,2.0858011498234
"N#Cc1cccc2c1cccc2[N+](=O)[O-]",-12.0958364919569,-22.0078853908752
"O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1",-6.02723698175759,-2.14069510864933
"OCC[N+](C)(C)C",26.2002296665627,-39.0974484623481
"Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2",-14.2811813226658,21.6502175430784
"O=CC=C(C)C",33.2250254737141,-18.7183147353541
"O=CC=C(Cl)Cl",33.2735720794227,-9.36607324407666
"c1ccc(cc1)c1ccc(cc1)CC1CO1",-15.2698494981153,-10.343161034265
"CCCCCCCCCCCCCCCC[C@H]1CO1",22.3025536842086,9.73097199318771
"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(/C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)/C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O",39.5006771219656,8.2694850979589
"CC(CCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CC[C@@H](C3)OC(=O)C)N2N1C(=O)c2c(C1=O)cccc2)C)C",39.7875189052189,9.0226507221758
"Nc1ccc(c(c1)C(=O)O)O",15.594614695945,-30.5842347916135
"c1ccc(cc1)N(c1ccccc1)c1ccccc1",-24.7865170499989,43.420738456346
"Oc1cc(Cl)c(cc1Cl)O",39.2789678075615,0.146044588820473
"CCC(CO)(CO)CO",41.1662954505897,-0.308801220722312
"CC(OC(=O)Cc1ccccc1)C",-7.02494301661049,-18.4295457209078
"CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1",10.117637316552,27.1474444335641
"CCOC(=O)c1ccccc1N",-3.62750427406462,-33.7117947607575
"ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1",3.91766702452137,29.2397918712343
"COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O",-8.90993762862296,13.1869948216461
"CC(=O)Nc1ccccc1C",-1.08564337222728,-36.8070437519189
"COc1cc2N(C)C3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1",43.0242096893334,6.04324912170889
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C",16.9287091414952,28.890871123039
"O=c1[nH]c(=O)n(cc1F)C1CCCO1",-10.5906441713149,-30.3065778278207
"N1CC1",39.0601792545244,-6.95076742191943
"CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CCCCCCC(CC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C",38.5153772593979,10.181528448447
"Cc1cnc2c(n1)c1ncn(c1cc2)C",-19.1715775627706,-20.645673161679
"OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1",-21.659297255025,18.3702693557415
"c1ccc2c(c1)oc1c2cccc1",-33.7978236809885,31.0245190588583
"ClC(=O)c1ccc(cc1)C",17.8213824586636,-24.7205628888043
"C1CCCN1",37.7499848005635,-16.0191693793598
"CC(=O)Nc1ccc(cc1)c1ccccc1",-15.1526045618859,-10.8763025116569
"CC1(OC1)c1ccccc1",12.2619311312357,-34.8448919633783
"N#N=Nc1nc2c(n1C)ccc1c2cccc1",-23.6484192320612,-14.4422862933418
"NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N",-20.4517585516528,-13.1486124393498
"O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl",-17.0018513056946,8.77908094842534
"COc1nsc2c1cccc2N",4.49511003410818,-31.6898717637421
"CC(=O)OCN=[N+](C)[O-]",-39.4396098895437,-37.6427300084875
"OC(COc1cccc2c1cccc2)CNC(=O)C",1.41696455622845,2.95163206574797
"Nc1cc2cccc3c2c2c1cccc2cc3",-33.5085037870943,-2.25709977569978
"CCCCCON=O",30.3315343519665,-30.5607499364661
"CCCCOC(=O)CCC",-8.19601827177399,-42.0715887457533
"COc1ccc(cc1C(C)(C)C)O",-22.3920074413205,-29.5686408719003
"[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-]",-25.9095750885341,-16.0546264580105
"OCC(CBr)(Br)C",55.1410398903969,-1.50548859411369
"C[N+](CC1OC1)(C)C",26.0566050505025,-39.2654217132259
"O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2",-8.19693438895838,11.1323910742953
"CN1CCOCC1",27.7531131215255,-36.1307424279102
"Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2",-8.67980521796823,7.43582900132641
"O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3",-24.0964646849547,8.44397437426645
"O=C1C=CC(=O)N1",-43.6243936447348,-7.54229015390442
"ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-32.7813511903572,2.03465409778591
"N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl",-3.55715050456528,-4.98488908166309
"Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O",29.2947997926098,15.5124878846303
"ClCC(=O)CCl",-19.2136234852028,54.9746305321467
"Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O",-9.15178138411661,1.15664193556322
"CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2",1.89564349412147,33.8685149157708
"[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-]",-25.4807108459091,2.91407738228268
"C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C",35.2068464295749,24.3435115863928
"Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O",-5.19001847135467,5.02116478351842
"Oc1cc(O)cc(c1)O",26.0349916386969,-21.4828093178687
"Nc1ccc(cc1)S(=O)(=O)Nc1nccs1",2.40804042796153,-13.6043745973887
"C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C",-2.48612413452092,28.0829312334134
"Clc1cncc(c1)Cl",53.0353229098103,-1.1109476965645
"CC(C(=O)N(Cc1ccccc1)C)Br",11.8159133814225,-5.47697438765016
"COP(=O)(OC)C",55.140714409114,-1.50593957373104
"CC(=O)C",-14.897875347263,56.6753397976559
"OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1",-22.5120757142872,-22.7945101334422
"OCCS",36.320871266308,-8.70000081348988
"[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-3.58757719955623,-6.02274872911182
"CC(=O)N(c1ccccc1C)O",-8.25408456925476,-35.2523886821314
"OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-13.5272978007145,32.7459341926359
"N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-]",-12.278779021022,-40.2487197955444
"COc1cc(N)ccc1C",11.4511923534906,-36.5935467914334
"n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",-17.7189843166656,22.7884364891746
"CCC(=O)OCc1ccccc1[N+](=O)[O-]",-5.93165925681911,-18.5022456893416
"Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2",-4.66875032287948,9.08253355381584
"Nc1ccc2c(c1)c(Cl)ns2",15.7339824654127,-18.4971402098672
"OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C",10.6083022790099,8.52744413918137
"O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl",3.37308931507496,-12.5252811648312
"OCC12OOC2(CO)Oc2c1cccc2",-16.3972805924534,-23.2009340198823
"CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-7.89997720489127,-10.9016075186029
"O=C1c2ccccc2C(=O)c2c1cccc2",-56.6264173697552,5.4450512788579
"OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O",-2.00291326006816,27.5696226920805
"COc1c2ccccc2nc2c1cco2",-19.7453310425648,-16.3423732980575
"OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C",13.3323017641203,13.0033098847252
"C/C=C/CC#N",36.4365006151781,-18.3496419791062
"OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O",39.7926524191889,9.27238819453177
"CCBr",4.06175857738839,63.2358113990724
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O",-21.6365301756486,9.29623742252745
"C[C@H](CBr)O",26.9718566546534,-7.13247655855963
"COc1nc2c(CBr)cccc2nc1OC",10.9544899193001,-6.72675436090718
"CCCN(CCCCO)N=O",-10.4714596596099,-43.1861480313771
"Cc1ccc(cc1)[N+]#N",23.7944068968987,-26.4736022236228
"OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3",0.781227921769824,45.1790440730006
"ClCc1ccccc1[N+](=O)[O-]",13.9101699322333,-21.7454726113668
"COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO",11.3165280877855,30.8709372846786
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",26.8041578423856,21.8590560544182
"OC(=O)CI",25.2487379705917,-5.86844719635507
"Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-26.1424797722351,19.9884441889105
"CCCC",36.370148606305,-16.7652829209877
"CNc1ccc2c(c1C)ncc(n2)C",-18.9140261317811,-26.2212052193614
"C1CC23C(C1)(O3)C=CC=C2",-44.1502936249981,14.3331884279767
"[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",-6.76339988157696,6.579304934956
"OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C",39.2449764180205,24.9666291896969
"Brc1ccc(cc1)c1ccccc1",15.9904265591188,-7.24486318102067
"[O-][N+](=O)c1ccc2c(c1)snc2Cl",12.8043046626613,-17.5120712839663
"CN[C@H](Cc1ccccc1)C",-14.0986645634467,-32.1777266076965
"Cc1ccc(cc1)[N+](=O)[O-]",20.9600742059792,-27.8943440260825
"CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N",-38.2043127372273,21.7340781059785
"COc1cc(N)c(cc1N)[N+](=O)[O-]",-9.11671455571063,-35.6357703913345
"Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O",27.4111926299502,18.4407228031152
"CC(C#N)O",38.1119426366197,-9.7725415416858
"C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C",0.878687918007505,40.0397312866541
"OC1C(O)c2cccc3c2c2c1cccc2cc3",-31.7954518075145,2.84753232463792
"NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1",-1.7194525048138,-14.1865468847244
"BrCCOC(=O)C(C(C(=O)OCCBr)O)O",12.2772250585481,-4.16101110557988
"OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O",-16.7976682069463,-33.6916102406133
"c1cnc2c(c1)c1c(cc2)CCC2C1O2",-23.310054582743,-18.4731776192279
"BrC(=C)C(=O)C",26.8695772007632,-7.24883969405828
"S(Cc1ccccc1)Cc1ccccc1",-34.1429126279962,28.0612729633814
"Fc1cnc2c(c1)cc(c1c2cccc1)F",-15.017109394933,-20.7838479363645
"O=C/C=C/C(O)C",34.8635550111741,-22.2864820260069
"Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1",12.6359027976936,27.9247434973488
"Oc1cccc2c1c1ccc3c(c1cc2)cccc3",-28.515896123242,8.0875957760022
"ClCCN([P@]1(=O)NCCCO1)CCCl",-18.4389637157299,-9.16761986860823
"CC/C=C/C=C/C=C/C=C/C=O",-4.50958446704301,-30.5239986630586
"COc1ccccc1N",21.393325760976,-31.7160255200604
"C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-]",-2.73214634505435,-1.75136883090778
"Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O",-56.6273122999633,5.446137690164
"CCC1(C)CO1",34.9257615974021,-25.8712552937013
"CCC(=C)C=O",-19.0847294171125,55.6219893936284
"Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl",3.67826244611641,-6.65052112667209
"O=C(c1ccccc1N)OC/C=C/c1ccccc1",-5.36534554594382,-3.37772133703392
"Cc1ccc2c(n1)cccc2",9.09473735222872,-29.0863142826782
"Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-]",-11.2112027791941,-24.7815146410323
"CC1(OC1)c1ccc(cc1)Br",17.6413216412123,-7.15914592449652
"Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O",31.1683412265363,15.4896850020865
"CC(NC(C)C)C",-41.1900976561524,-8.4168046953593
"NC(=N)NC(=O)c1nc(Cl)c(nc1N)N",-4.00969150948968,-23.6369815555611
"C/C(=C/C)/C#N",-19.1610235910953,55.5248421324388
"Cc1ccc(cc1)Cc1ccccc1",-6.77730499830711,-13.8808518187555
"O=NN(Cc1cccc(c1)Br)C",16.9821570564966,-6.9169259831545
"CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C",-13.9834053103851,6.95188279156386
"CCC[C@H]([C@H](CO)CC)O",-10.0841124955334,-45.3419388790836
"CNC(=O)N(c1ccccc1)c1ccccc1",-45.0635277641912,5.81050731186175
"C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2",23.8696984185225,-38.8099636714072
"Clc1ccccc1",31.9841414377005,-15.1642560327525
"COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1",-7.95788205118771,-0.0370901726099232
"[O-][N+](=O)c1c(C)cccc1C",10.3864470524312,-34.0574943769803
"ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl",7.09927162501144,-9.79117785235724
"Nc1ccc(cc1C)NOS(=O)(=O)O",-5.08953303546861,-24.2971567533135
"CC(COS(=O)(=O)c1ccc(cc1)C)C",-8.75167113669669,-9.25598069133238
"CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C",3.36448999032207,15.5724110026177
"Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C",9.57175389348351,30.1481774982915
"BrCc1ccccc1CBr",21.2168657382552,-4.21094713157735
"COC(=O)c1ccccc1O",6.67570256081359,-37.6103875729061
"BrCCCCBr",24.2186233494304,-6.47740961698666
"c1ccc(cc1)Cn1cncc1",-5.3453743313553,-34.0658395852073
"CCC12OC2O1",35.363536911397,-14.9472862084513
"OCCc1sc[n+](c1C)Cc1cnc(nc1N)C",-14.5069119690238,3.19817237856256
"[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2",-15.284367876809,24.9732377141695
"CC1CCc2c(C1)occ2C",-19.4997353401979,-35.7120495534494
"CN(C1Cc2cccc3c2c(C1)ccc3)C",-26.6831660971698,-4.36060389217865
"O=Nc1c(CC)cccc1CC",-56.6271943886579,5.44491499826633
"O=C(c1ccccc1O)Oc1ccccc1",-3.86042673816651,-15.4494155193183
"COc1ccc2c(c1)C1CCCCC1C1C2O1",-27.023450887983,-4.2185821434065
"O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O",-7.64542153928303,-18.5102895178263
"Nc1ccc2c(c1)cc1c(n2)cccc1",-18.9425050360492,-19.9031078491019
"[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C",9.90734000991475,-31.3136991639065
"Fc1cccc2c1nccc2",13.9618314442986,-26.0315593425207
"OC1CC=Cc2c1nccc2",8.9166325915733,-27.3043117972255
"Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]",-19.1508836947095,29.7344727613956
"O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1",-6.74236580365844,3.51971181704468
"ON(c1ccccc1)C(=O)C",4.05046990548638,-37.6090115911984
"Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl",12.918998336928,-11.6046932930066
"COc1ccc2c(c1)nc(n2C)N",-10.9507707916929,-32.1996905550827
"CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1",-16.086167721182,6.53757010522283
"c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-4.99996452040149,26.1343206420498
"O=C1c2ccccc2-c2c1ccc1c2cccc1",-31.3016728386593,-1.10634145257394
"CCCCCCCCCCC",-33.4028363757518,33.4439558949525
"COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl",-1.57664814823864,12.8474631657904
"O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O",9.93344886497235,7.23972298815084
"OC[C@@H](CCl)Cl",-19.1430798517648,55.0195293594469
"CCOC(=O)OC(=O)OCC",-33.4070594610392,33.4540445925244
"NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N",-10.6138486069364,7.56898740068036
"N#N=NC(c1ccccc1)c1ccccc1",-57.0650423565146,-7.00856762306888
"Cc1cncc(n1)C",52.9966190989712,-1.32732092547298
"CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC",27.8420182509195,25.3125694376226
"FC[C@H]1CO1",37.6906236909605,-9.64123190501495
"OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O",22.1892253082656,4.16329594881195
"CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F",13.2772383209096,29.3455136125501
"Fc1cccc2c1ccc1c2cccn1",-14.4186319069395,-21.7162168761555
"CCCc1cc(O)nc(n1)S",-0.045923193993746,-35.9603742861431
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1",-10.3052563871879,33.9110953684121
"Cc1ccc(c(c1O)C)C",9.93181502051434,-35.2767122571154
"COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C",-45.0337591624181,11.9080906481664
"ClCC1=C(Cl)C(=O)OC1",21.6237935893446,-15.6577561275542
"Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O",-2.9979024401451,7.37295509438553
"NC(=O)c1cccnc1",27.3693749792521,-21.4875108369481
"O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F",-12.0756266785427,27.8375606987425
"CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC",20.5617254116883,17.8895372044347
"CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",-36.9941586672597,24.2475081286628
"CCCCCCCCBr",-39.0073628886758,-37.7173540410427
"CCO[C@@H]1O[C@H](OCC)C[C@H]2[C@@]1(C)C[C@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C",22.3738028665639,39.9578715058536
"CCOO",38.7564166135451,-8.73396258362629
"Cc1ccc2c(c1)cccc2C",-12.5595285619765,-33.4868512668634
"O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1",-3.31670397728015,-6.4924427386087
"CC(C(C)(C)C)OP(=O)(F)C",-19.9102227405711,-32.0063939178335
"CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C",-1.39076928399714,25.5088851671973
"O=C1c2ccccc2-c2c3c1cccc3c(cc2)O",-33.0976399717272,2.62258816730889
"[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2",-1.75408151043594,-6.07869182335718
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1",2.02214362821077,22.550911841112
"FC(C(F)(F)F)(Cl)F",30.5017610258932,-9.44208376995206
"Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C",-22.1907448478937,-6.48029851249722
"O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1",-55.2351833152685,25.5402106502138
"ClCCNCCCNc1c2ccccc2nc2c1cccc2OC",0.164582677895685,27.1003982430756
"C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3",11.8878982665975,38.4710042644907
"[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1",-26.019071860316,-15.2241030865698
"COc1c2oc(=O)ccc2cc2c1occ2",-19.7041415615712,-16.2629334708539
"SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",2.07803092834777,7.17296451202144
"Clc1ccc(c(c1Cl)O)Cl",18.9619556903197,-13.9398059472934
"OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-13.7008586870288,32.6252987018415
"O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1",-37.3088063495848,-21.4291953465198
"Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl",14.2244191750569,-11.7916267795752
"c1cnc2c(c1)C=C[C@H]1[C@@H]2O1",12.6438493543248,-26.3614538320638
"CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O",-6.68662497041293,9.40429664878688
"CCP(=O)(OCC)OCC",-55.2301955268949,-5.31743964836782
"CC(c1ccc(cc1)O)(CC(C)(C)C)C",-14.888678582803,12.2846656265159
"Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC",7.03095258573308,-4.85339243943197
"Cc1cc(N)c(cc1C)C",39.2581756733745,0.151158692626984
"Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N",7.50405265318537,-5.16915604559428
"CCCCCCCC[C@H]1CO1",-14.176238081491,-43.6718940980986
"O=S1(=O)CCCC1",30.5101321295068,-34.6227978386042
"CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O",-5.90404011555434,33.7300704626734
"CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-16.6963323095651,14.3278575022368
"CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC",30.1318341520338,21.7332136281406
"C1CCC2C(C1)c1ccccc1C1C2O1",-54.867546039814,26.8242360434239
"COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1",-16.2382656779924,6.63886094688646
"Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C",-24.3915704167861,-4.75790549462872
"Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O",6.61635044160222,24.1342800510949
"CN=NO",39.0720272218461,-6.99287898144355
"[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-]",-19.5079186572981,10.0763583214859
"Nc1ccc(cc1)Cc1ccc(cc1)N",-34.121811794138,28.054283837099
"NCCCCCCN",-5.21663292099185,-43.5033194440206
"O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1",-33.5523657409944,-0.550685570015208
"NC(=S)NCC=C",34.7167535613893,-21.3667275528272
"Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C",9.1786088934982,30.1767303476879
"CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C",-4.31477239172439,0.264040703141734
"CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-16.7146396067832,14.3728842677838
"CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C",4.93516646541264,10.5986597564302
"OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O",-13.5684442493954,22.2646998159588
"O=Nc1c(C)n(n(c1=O)c1ccccc1)C",-21.4784720511376,-13.6165552289909
"O=C(C1=C(C)OCCS1)Nc1ccccc1",-5.80917789551342,-10.1814327301763
"Nc1cccc(c1C)N",-60.6418154601784,10.3265364055048
"[N-]=[N+]=NCC(C(=O)O)(N)C",25.016321009741,-35.4256866266508
"Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C",-14.7022994514617,16.7300389804644
"COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC",-9.6799980355559,13.7249583702733
"O=CC1=C(O)C[C@H]2[C@@](C1)(C)[C@H]1CC[C@]3([C@@H]([C@@H]1CC2)CC[C@]3(C)O)C",20.4978543974976,48.6978404518651
"OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO",-0.0190277370533781,29.4670070453212
"[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3",-31.9138131511581,2.86178774764324
"O=NN(COC(=O)C)C",30.3038422109232,-25.9329561600401
"COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]",-2.66419215933171,-24.1039579404569
"OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br",21.0351423535785,0.838689841589716
"O=C(c1cccc2c1nccc2)OCc1ccccc1",-6.54790820043698,1.7128324282034
"CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",7.10006983833969,32.5335071104777
"C1=C[C@@H]2[C@H](C=C1)O2",32.1328858045681,-16.083923154176
"OC(=O)C(CC(=O)c1ccccc1N)N",-11.6708287894528,-15.357611581765
"Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C",-7.83764007341794,0.514892785832217
"c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1",-18.8483622765012,23.014903241331
"Nc1ccc2c(c1)cccc2",8.71200772013318,-28.8035394103767
"ONc1ccc2c(c1)cccc2",5.80109582963907,-28.7274248513071
"BrC(C1=C(Cl)C(=O)OC1)Br",22.4745884333456,-2.88509336912564
"COC(=O)c1ccc(cc1)O",6.8500036835686,-38.0600114175709
"Cc1ccc(cc1)N(C(=O)C)O",-7.24142454613509,-33.5718843101364
"CCCCNCCCC",-39.0294959662295,-37.715708604952
"OCCN(C(=O)OCC)N=O",4.71639731934173,-43.0007350526166
"CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N",-38.1670080076846,22.0785982123517
"Oc1ccc2c(c1)cccc2",10.0658768975663,-27.9907765803096
"Brc1c(Br)c(Br)c(c(c1Br)Br)Br",21.0713075970421,0.825077073916389
"CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C",4.07421623913739,15.4172732363053
"OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C",19.3364262687706,19.0846784895625
"CN(C(c1ccccc1)(c1ccccc1)N(C)C)C",-47.8700795350709,4.62653817965497
"Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C",0.395406911071624,-10.8899080998351
"Oc1ccc2c(c1)nccc2",12.696390306727,-26.8177554491186
"OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C",-10.1887685130211,28.6773996196921
"CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",4.09068168801233,3.45696675437429
"O=c1c2cccc3c2c2c(c1=O)cccc2cc3",-34.1070830657265,-3.67732155833414
"O=NN(CC(=O)C)C",31.9972419531073,-28.3382104580802
"[N-]=[N+]=NCCc1ccccc1",4.00351000336409,-38.1045290472361
"Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]",-17.6970854034792,-17.6326048190016
"CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C",3.60670894116491,13.9693103512995
"Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1",-0.243841027979669,-10.2077108172863
"OCCOc1cc(Cl)c(cc1Cl)Cl",8.21749360057995,-16.7109954714007
"O=NN(Cc1ccc(cc1)Cl)C",1.32938327517863,-34.5561632287521
"COP(=S)(OC)OC",52.9847269301983,-1.43326518887889
"CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C",40.712902926847,24.2551287379078
"O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O",-17.8958869165108,-5.77361690558801
"O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C",-4.78327509644532,43.9964046201272
"Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-]",-15.4583061580675,24.6805031421362
"COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1",-4.49043248784144,28.6184805027553
"CC(c1cccc(c1O)C(C)(C)C)(C)C",-56.8638863565331,-6.84631752577763
"COc1ccc(ccc1=O)[N+](=O)[O-]",5.82048822675236,-31.4970748070221
"C[C@@H]1O[C@H]1c1ccccc1",4.79772629560067,-38.5172978087109
"c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",-5.82240837436409,-10.0560417446491
"CC(Cc1ccc(cc1)C(=O)C)C",-20.9846499629421,-24.7166947237101
"CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1",26.4911216224473,20.5737235178257
"Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O",-9.74526688221805,0.0690108172964349
"Nc1ccc2-c3c(Cc2c1)cc(cc3)N",-34.1245555054933,28.0901764191938
"CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC",26.3442037734452,22.4114835602572
"CCC(=O)N(c1ccc(cc1)c1ccccc1)O",-13.1393054505821,-2.41704628903973
"COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-21.7546893984086,10.5797375502302
"Nc1cnc2c(c1)c1ccccc1cc2",-20.0263124402657,-19.7019546789684
"CNc1ccc(cc1)O",20.7066395187144,-30.9649751169763
"C/C=C\C=C/C=O",-42.7697290971732,-7.89526119434952
"O=C1C=Cc2c(C1=O)cccc2",10.9014156904365,-25.3657611047663
"OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2",-4.2998681803027,32.3855285631841
"CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@H](NC(=O)C)[C@H](O)O[C@@H]([C@H]1O)CO)C)C",39.7858400419841,8.14616194379822
"S=c1scc(s1)c1ccccc1",7.43222197719459,-18.7030831112638
"c1ccccc1",-44.1519127140635,14.3239883958598
"CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C",1.01761941990743,-5.1829702209135
"Clc1cc(O)c(c(c1)Cl)Cl",18.8440005664319,-14.011152447213
"O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C",-14.7308596947806,4.89219034178704
"CSc1ccc(cc1C)OP(=S)(OC)OC",-9.61159140863709,-4.1501450526346
"C=CCOC(=O)c1ccccc1N",-4.49621852889408,-29.1326644135696
"C=C[C@H]1CCC=CC1",25.8009278392983,-37.2131029434079
"C1CCC2C(C1)c1ccccc1C=C2",-27.7444905266404,-8.34641966089978
"Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O",-21.1880349761764,1.64338866808992
"NC(=O)CN1C[C@@H](CC1=O)O",3.40704514383196,-40.7623044479698
"OC(=O)CCCC(=O)O",-39.4152245349325,-37.649934903261
"C=CCc1ccc(c(c1)OC)O",-7.6693704568006,-34.2107052743201
"Clc1cc2c(c3c1cccc3)ccc1c2cccc1",-28.9535800543376,6.77788732591754
"CC(C=O)CC",-18.9129062162076,55.8616483921826
"CCOP(=S)(SCSC(C)(C)C)OCC",-2.00056850999163,3.37962556822798
"Cc1ccc(cc1C)S(=O)(=O)O",2.7843828834416,-29.8719133030097
"CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1",-6.36637358510263,0.398655157292493
"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO",-57.4541594343044,-7.38576172132636
"Cl/C=C/CSCC(C(=O)O)N",0.61822772090207,-40.9279749070051
"CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2",-2.08016226838667,33.5390783936453
"Brc1c2ccc3c(c2cc2c1cccc2)cccc3",-32.9718253788762,7.29131496256257
"Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl",14.4550896480386,-12.4289792153823
"O1CC1COc1ccc(cc1)Cc1ccccc1",-12.886126464132,-2.74455716519892
"O=NN1CCC=CC1",29.007441214133,-34.4379391891514
"O=Nc1ccc(cc1C(C)(C)C)c1ccccc1",-13.1884339535402,14.0004848359976
"O=N#Cc1cc(C)cc(c1)C#N=O",-56.2238652465584,-6.24970971462444
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1",-24.9728568733744,12.9400701938589
"ClCc1c2ccccc2c(c2c1cccc2)Cl",-55.6224334668401,4.5816247048226
"O=NN(C(=O)N)CCC[C@H](C(=O)O)N",-11.5535803961096,-42.299109135565
"O=CN(c1cccc(c1)Cl)O",15.4106026540054,-23.1890484674716
"C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2",32.7366102255642,25.389765615345
"CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C",-57.5852007276194,-7.51686702860677
"CCCCN(CC(c1ccc(cc1)O)O)N=O",2.7440622644931,2.16306886870501
"CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C",-10.797639196915,5.01258733963958
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC",-3.34613617998879,-26.6012723672179
"CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C",4.63167062128006,9.43412978532318
"COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C",-17.5895797653455,5.33441034034712
"Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C",-4.47936072816323,-1.3998431925018
"CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C",-8.46017490808571,-2.58602808199212
"CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC",19.7890189832641,19.207855617967
"Nc1c2CCCCc2nc2c1cccc2",-56.7201789437948,13.111888932141
"C[n+]1cccc(c1)C(=O)O",17.6090087359499,-31.4676168023993
"[O-][N+](=O)c1ccccc1c1ccccc1",-13.0994528110531,-26.9366560591249
"C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C",19.1683729626062,48.5137970061579
"N#Cc1cccc2c1nccc2",10.6251377402665,-25.6652221170561
"O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-]",-6.13727206909226,-1.70936069166833
"ClC(C(=O)C(Cl)(Cl)Cl)Cl",18.983439166884,-12.6110731604719
"O=NN(C(=O)N)CCC(=O)O",9.72018469740704,-43.9165078213918
"OCc1ccc(cc1)OC",14.5004193796054,-34.2172879904274
"Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",-13.6250021600257,31.0856527160178
"Brc1ccc(cc1)C(=O)/C=C/c1ccccc1",9.69275681307564,-5.72500717643619
"Sc1ccc(cc1)[N+](=O)[O-]",21.5119096708235,-19.5026832166589
"N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N",-4.58031685816121,-9.6015137932365
"COc1ccc(cc1N)[N+](=O)[O-]",7.17967782413984,-34.5419981506129
"O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O",-20.598651698739,-36.548717526965
"BrC(=C)C(=O)O",27.2198725036593,-7.13650820301404
"CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1",-8.18124300143167,35.1046136290219
"Nc1cc(N)c(cc1N=Nc1cccnc1)C",-5.96948157573871,-7.91512628863002
"CCCCOP(=O)(Oc1ccccc1)OCCCC",5.19708212063704,9.61725219813372
"OCCC(C)C",31.3450060812978,-31.524227643691
"Nc1ccc(cc1)N=Nc1ccccc1",-4.07293254359157,-16.7632981376572
"OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3",-18.5498177129151,21.6475856300737
"Nc1nc(N)c2c(n1)nc[nH]2",18.6294472348141,-29.4675307607555
"N#Cc1ccccc1[N+](=O)[O-]",20.2760775107909,-23.6413801148832
"OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",-2.55374825861082,-5.56775112621537
"OC(=O)/C=C/c1ccccc1[N+](=O)[O-]",0.632178448852174,-32.7717333132227
"Nc1ccc(c2c1cccc2)S(=O)(=O)O",-13.9724421558953,-19.6503708188115
"CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C",21.6067282607123,27.8256218841919
"CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC",-2.03509926650677,3.41111177330886
"CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C",0.935192534967275,5.5780340216559
"C/C=C(/C=O)\Cl",-19.2462195780116,55.2063216124367
"OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl",3.71572554901197,-10.7133621713166
"OC(=O)CCC(=O)CC(=O)C",1.69686160798203,-39.5887522978268
"ClC(C1=C(Cl)C(=O)OC1)Cl",18.8161628111129,-14.4908352674653
"O=C(C(=C)C)OCCCCOC(=O)C(=C)C",-11.3795731120451,-7.00671394879036
"CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC",6.18815406880089,-4.31106727726495
"CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC",-48.2291897761951,4.15248111374266
"NCCNCCN",-41.5994269957589,-8.30871510635225
"COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",5.63807777649425,-6.66859550311571
"N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1",-24.9683321532405,43.1666762254191
"c1ccc2c(c1)[nH]nn2",-43.2152758974828,16.1795845838777
"CC(=O)/C=C\c1ccc2c(c1)OCO2",-4.95336922350305,-26.5323615073996
"O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C",7.10779846045805,9.52231579342262
"Cc1ccc2c(c1)c1cc3ccccc3cc1cc2",-26.2021945337054,8.77566933584354
"Fc1ccc(cc1)C(=O)/C=C/c1ccccc1",-3.92964723770359,-10.5854291112916
"O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4",-14.6227733717724,28.2461229051847
"COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O",12.2228083014533,31.0418990310687
"C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",13.4152609384377,-11.6054731976289
"OCCc1ccccc1",18.0422546011598,-33.463956610594
"CCC=O",38.4537388416698,-9.04794335942509
"O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2",5.62262955086244,-0.176240560982775
"OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3",-7.8971332700403,30.2927286787955
"ClCC[N+](C)(C)C",26.2668754688935,-39.0584477107872
"COC(=O)c1ccccc1NC",-7.43155200038466,-35.1290177634437
"CCOc1cccc(c1)[N+](=O)[O-]",0.39196763412499,-35.8080299348868
"FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F",5.31360153466514,34.4840434468061
"CC(COC(=O)C(=C)C)O",-2.91784870279614,-41.3130708561068
"ONc1ccc2c(n1)n1cccc(c1n2)C",-18.8671700015862,-18.0062306053048
"COc1cc(C=O)c(cc1OC)OC",-36.4722961125182,-21.817736270503
"COc1nsc2c1cccc2OCC1CO1",-1.93393513008679,-13.879074275422
"Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N",8.2204343357923,-11.4566530853471
"OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4",-7.30737709100609,30.7273102300203
"Cc1cscc1",33.3192331768048,-14.861503104363
"CN(C#N)C",38.3826913072886,-13.0980829802992
"CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O",-9.77222299677301,-5.92932242480219
"COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC",-10.5007775736483,21.3377845922133
"CCOC1=CC(=O)C(=CC1=O)NC(=O)C",-14.4041372885157,-28.1751608664073
"BrC(C(Br)(Br)Br)Br",24.2074402979283,-3.64431134347665
"CNC(=O)Nc1ccccc1",2.16251937330304,-38.9009007516789
"Cc1cc(C)c(c(c1N)C)N",-55.4554197054742,-5.52293401156016
"CCNc1nc(NC(C)C)nc(n1)O",-9.09107470761245,-18.9217920311035
"C[C@H](CCl)O",35.5466947015288,-13.96421300643
"Nc1ccc2-c3c4c(-c2c1)cccc4ccc3",-33.1767105814762,-2.2331563067523
"[O-][N+](=O)CCO",37.932207418576,-11.3517433701243
"COc1ccc(c(c1)O)C(=O)c1ccccc1",-14.3755245376451,-11.0927256718558
"OC(=O)c1ccccc1C(=O)O",13.3997085320074,-29.9674891714515
"CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C",0.253876707091757,27.1822765723463
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2",-18.114832550539,27.5439592386595
"Nc1sc2c(-c3cccnc3CC2(C)C)n1",-26.2397228050374,-8.64780173732991
"CCCC[C@H](COC(=O)C=C)CC",-13.4494556809901,-6.30881541806116
"Oc1ccccc1/C=N/c1snc2c1cccc2",-2.04364067597595,-8.43868449424389
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O",-23.282111281773,-1.67801182200377
"Oc1cccc(c1)Nc1ccccc1",-3.62689713385855,-17.9973556320381
"CCN(C(=S)SCC(=C)Cl)CC",-3.49789959018897,-21.6992436088168
"Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O",-53.7236515470553,3.5255883041746
"CCN(C#N)N=O",-21.5764820687866,48.1710885296379
"OCOC(C)(C)C",30.2408307905174,-32.0927767281043
"BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C",-39.894912285381,-18.4095607554213
"CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N",0.71246073723337,38.3651103906866
"CCCCCCCC(=O)O",-8.79527207053011,-42.9937895543865
"Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C",-26.197340112638,9.38719461425846
"CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C",-0.130626872572167,32.7860755464932
"[O-][N+](=O)c1c(N)cccc1O",17.2228252306432,-28.2373951733081
"c1ccc2c(n1)c1ccc3c(c1cc2)nccc3",-30.5962028752329,-1.31326400932386
"OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N",26.7667860431283,20.6308994126435
"c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3",-26.5907861659881,17.7809635985441
"O[C@H](COc1cccc(c1C)C)CNC(C)(C)C",9.81126049685849,6.69728409688837
"O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C",29.0414690363883,21.5084149280069
"OC1C2OC2c2c(C1O)c1cccnc1cc2",-26.600711328421,-9.98593431184468
"CN(c1ccc(cc1)N(C)C)C",-15.7646342255212,-31.9774645775746
"CCCN(c1snc2c1cccc2)C(=O)CCCl",-14.0749363579692,5.74526182260966
"ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C",20.8360798103281,28.652243836014
"[O-][N+](=O)c1cnc(s1)N",28.944191847828,-15.1962337480917
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1",-6.48883308041961,34.6389478934222
"CCCCCCCCCCCCCCCCCCN",-35.9494744645447,23.4719489334726
"[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O",3.2858138528813,-21.4827477703704
"c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2",-16.605228630512,22.3179327399526
"Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O",-9.10788143929792,4.05781811840881
"CCCCCCC=O",4.41246278158382,-46.0458314543164
"COc1cc(cc(c1O)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@@H]1O)O)c1cccs1",36.0152972735631,12.059483818391
"CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl",-24.8429043894478,-0.330390484666256
"Oc1nc2c(C)cccc2nc1O",3.9946654778412,-28.818046521853
"[O-][N+](=O)c1cccc2c1nc1ccccc1n2",-17.391353681899,-18.8928586616276
"[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",-11.2805976532682,0.285040043426884
"O=NN(Cc1ccc(cc1)Br)C",16.8311533440758,-6.84696113397161
"CNc1ncnc(c1)Oc1ccc(cc1)N",-5.31451721911795,-14.1257319951944
"CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C",-11.6559109696497,4.99914630359884
"CC(=O)Nc1ccc(cc1)Oc1ccccc1",-14.1972207573773,-10.9042150108908
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-]",-36.5308733668708,25.299474862254
"COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O",-11.1987684159813,9.10028766371117
"CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C",-8.32227688775916,14.7383412392201
"CCCCCCCCCCCCCCCC(=O)O",12.1043975043922,4.05972596035039
"OC(=O)Cc1ccc(cc1)NC(=O)C",-8.23953986600414,-27.2153666930211
"COc1ccccc1O",21.8380856865893,-29.7583958267231
"Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O",-11.2331639179664,27.655882079228
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C",-13.7661587347419,21.5570147089386
"O=C1CCCCCCCCCCCCCCO1",22.3448867900706,9.68113745044216
"OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O",-17.6072394958994,-1.84788274867561
"ClCC=C",35.9460041360863,-8.02992834398055
"NC(C(=O)O)CSC(C(F)F)(F)F",8.37196024025322,-15.6404277839617
"C/C=C/c1cccc(c1OC)OC",-16.1793401192183,-27.8583080705317
"[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]",17.8245327454225,-23.8490129926406
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C",-21.6337930317594,9.39024728325025
"NC(=O)c1ccccc1",24.1068801811531,-25.7453861297989
"CCCCN(CCCC)CCCC",-23.9032342362078,44.6107650042883
"Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-28.3643351483296,7.87620883712662
"c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4",-27.2581901765009,7.78649497424081
"CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C",3.65719139246313,14.0514376297102
"ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl",17.4485360813531,0.1577058969877
"Oc1ccc2c(c1)nc([nH]2)N",13.1053527481895,-27.3797631703951
"CCC/C=C(\C=O)/CC",-4.45523604320088,-43.3262561179362
"Nc1cccc(n1)N",53.0044306863026,-1.2768737847746
"Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O",30.0947193025828,14.5224232887377
"[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-19.1826023109981,9.41127607451574
"OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1",14.2589912154868,20.585893918514
"C/C(=C\C=O)/Cl",34.8881918351731,-12.043650547917
"CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-]",0.281432002376271,-14.8531499404332
"[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-]",5.08522705279618,25.6525322149092
"Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl",-5.29076406757452,7.00350150982273
"[O-][N+](=O)c1cccc2c1n[nH]c2",13.8782447034691,-24.609670808518
"ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl",0.852458506035959,26.6116707433046
"[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1",-2.69089034559886,23.3305581468103
"CCCCCN",30.9759379477756,-30.6597418753199
"CC/C=C/1\OC(=O)c2c1cccc2",-9.80949604205562,-28.2737469787835
"CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C",6.13656549180978,15.8401619047782
"COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C",6.58068451241408,28.8435153633374
"CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C",20.427942056469,18.2767891960436
"O=C1C=CC(=N#N)C=C1",29.3257880989831,-17.9951111851433
"OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]",6.11005792202004,-31.7073578075698
"C=CCOC[C@H]1CO1",30.5555050490015,-25.8109105996223
"CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-7.348721296679,-12.0185542197554
"OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1",-19.5745858185024,18.1757317481798
"CCCCOCC(=O)O",5.03633538625082,-44.8762072884074
"CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C",-6.81858870534338,20.9204887992172
"COc1ccc2c(c1)C1CCCCC1C=C2",-26.7897461867911,-4.27354406333354
"Cc1ccccc1C",20.6856928289067,-33.1962857695312
"Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O",-4.67759930468751,8.05835289847706
"CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C",-38.0604392490614,21.0984141110683
"CC(=O)C(=C)C",33.4050393328949,-18.8917330612664
"CCOc1ccc(cc1)NC(=O)C[C@H](O)C",-11.2856704513463,-7.49144377258451
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1",0.156895316604107,22.7382249339449
"ICC[C@@H]1OC[C@H](O1)CO",20.7976038984014,-4.11780045850858
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1",1.72800683804975,-12.9203784172101
"CC(CCOC(=O)CC(C)C)C",-14.3928733901847,-44.1605307994229
"ClCc1ccncc1",27.5219642389181,-18.4974377832163
"COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O",-20.4100493443843,13.0811879255653
"Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C",-5.21584482509826,1.86202034534968
"OC(=O)COc1cc(Cl)c(cc1Cl)Cl",8.20291835639313,-16.7258232716831
"Brc1ccc2c(c1)C1OC1C1C2CCCC1",-27.2832667321713,-1.06140626177084
"CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C",40.8552595619661,23.5500795293403
"O=Cc1ccc(o1)[N+](=O)[O-]",28.6738765797677,-16.2059039046767
"OCc1cccc(c1)[N+](=O)[O-]",15.8303100524169,-30.8732165560342
"Oc1ccc(c(c1)C)C",18.6959993052131,-34.6997476038999
"O=CC1=CCCC2(C1(C=O)C2)C",-20.7730455885387,-36.5718047623359
"CSc1ccc(cc1)Cl",20.3528860542363,-19.5979608243474
"ONc1ccc(cc1)C(=O)C",14.0750230710726,-33.9604245624141
"OC(=O)c1cc(O)c(c(c1)O)O",14.322988884027,-29.3623733803069
"C=CCN1C2C1c1ccccc1-c1c2cccc1",-24.5633404813594,9.94452257054975
"Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1",-19.1131894870294,17.0634655416753
"CCC(COC(=O)CCCCC(=O)O)CCC(O)C",10.8645452720847,4.33301018894665
"[O-][N+](=O)c1ccc(c(c1)N)N",15.7421434773385,-30.3421712685866
"OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O",-0.487269636443587,32.9919480840557
"Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O",29.1539455397786,15.6652124545067
"Oc1cccc2c1C(=O)c1c(C2=O)cccc1O",-56.6267922534829,5.44541510127135
"OCCCCCCCCCCCCCCCCCC(=O)O",22.3143228834278,9.81264287262864
"OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2",-28.3683397297456,6.33212145234389
"CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C",1.5815250154938,-0.60933469565753
"O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F",-8.4816115893155,12.6062560523801
"COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3",-7.75238354928128,23.9486755854249
"Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4",-24.9099449389324,17.1164798419017
"N#CC(N=NC(C#N)(C)C)(C)C",-6.49811104477821,-45.9796468870016
"C=CC(=O)NCCC[N+](C)(C)C",-14.9412543580325,-44.5171605403929
"OC(=O)C[N+](C)(C)C",26.2726251746814,-39.1251197171099
"OCCNCCO",-42.014826824743,-8.19528249043773
"Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O",-27.1078969880818,-14.3615110492901
"Nc1cc([N+](=O)[O-])c(cc1Cl)N",11.9722706054561,-21.3372408753043
"COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC",7.65197459063424,-20.0939259500352
"O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-]",-2.93052561359462,-25.9963208857503
"Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl",6.44466818469433,-7.33308750464986
"CCCCOCC=O",5.88833136514309,-45.1837557024117
"CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC",9.97700264800256,8.82424669594401
"CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-3.23636650400573,18.8725704852143
"CCCCOC(=O)c1ccc(cc1)O",-7.08444118122588,-17.9933868906989
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-]",-17.106228784843,24.5401999765163
"O/N=C(/c1ccccc1)\N",18.0806457001492,-31.8715170869993
"Clc1cc(N)c(c(c1)C(=O)O)Cl",13.6750788905388,-16.8467323196076
"CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC",-2.62292832787205,12.6062964811605
"CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC",-2.62291771937687,12.6062479299212
"Nc1ccc(cc1)N=Nc1cccc(c1N)N",-5.79623227651776,-8.17750047291016
"CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@@H]2O)C[C@](C(=O)O)(O)C",40.6364822378178,7.22163350000455
"OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C",-21.5432783763952,0.0892444999588502
"O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N",-37.7912964333727,23.4310459885438
"CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-7.68472910828848,-11.7583838261925
"Oc1cnnc(n1)O",53.0252031845855,-1.14441079791264
"C=Cc1ccccc1C=C",12.1900372258815,-34.952306287109
"Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O",-13.1723532055294,34.1852078656869
"O=C(C(=C)C)OCCOC(=O)C(=C)C",-6.94904714485126,-20.0082454937314
"CCCCCCCCCCCC(=O)O",9.41571504301712,0.142045527104525
"Nc1ccc(cc1)c1ccccc1C",-18.7883721272141,-25.382071300337
"OC(=O)C(Br)(Br)Br",24.3280363434178,-3.84895241974701
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O",-8.80240672289347,18.3032361793956
"Ic1cc2cccnc2c(c1)C(=O)O",20.9163157996371,-3.54910894985332
"ClC([C@H]1OC1)(Cl)Cl",30.1064275455867,-10.0063597071889
"O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1",-3.66705603253696,31.1290514528735
"OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2",-10.4728336053756,34.1168666169934
"OCc1c(CO)cnc(c1O)C",-9.70910222637496,-35.7416448591395
"CC(CCOS(=O)(=O)C)C",-5.57306561090957,-41.9221624397589
"BrC(c1ccccc1)C(=O)NCc1ccccc1",9.57298441006678,-4.99110703381577
"ClC(=O)c1c(Cl)cccc1Cl",16.9405272538316,-14.3987557383357
"O=C1C=C(N)c2c(C1=O)cccc2",5.04236783852345,-26.4574973280855
"Cc1cc2ccccc2c(c1)[N+](=O)[O-]",-13.5368141584753,-24.6629438909165
"COS(=O)(=O)F",34.510942530269,-10.459710315271
"Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1",6.13089251404097,10.8128558473122
"ClCC(Cl)(Cl)Cl",29.9014681321332,-9.66290013906616
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]",0.679022242460698,-7.54011750225227
"CC(=C)C=O",38.3843813554565,-13.0098407816286
"c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2",-30.1675240134977,-0.347949266232853
"Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl",4.50639584464216,-8.57367174368538
"Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl",4.50639584464209,-8.57367174368643
"CC[C@H](c1ccccc1O)C",-17.3896809014208,-32.2591591894392
"c1ccc(cc1)Cc1ccccc1OCC1CO1",-11.7185828286493,3.30279626144021
"CC[n+]1c2ccccc2nc2c1cccc2",-56.6262439644646,5.44473697682221
"O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O",-26.7270490418217,-9.29969268031044
"Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1",-24.9521700849792,-7.93503719722804
"[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-]",-13.0226986832346,-20.5194281607998
"CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-55.1233927641894,4.22198345449835
"Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl",-38.1666772090891,-20.8501065233453
"OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O",1.41597046973524,7.63609660161993
"CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC",-11.9439522460395,15.1134320129281
"[O-][N+](=O)c1cc(ccc1Cl)C(=O)O",11.8519161669007,-18.9555437715928
"Clc1cccc(c1NC1=NCCN1)Cl",-7.139702903083,-23.3102005149692
"N#CCCC#N",37.4982033623466,-10.9437189144505
"OC(=O)CN=N#N",37.0121464419002,-11.1170539528511
"C=COCC(F)(F)F",35.9733773383605,-20.7415729728422
"[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2",-0.792094426697894,-9.64311082824088
"OC(=O)C[C@@H](C(=O)O)Cl",25.8788283603258,-17.8961462126707
"Oc1ccc(cc1)C(=O)/C=C/c1ccccc1",-4.10837324794856,-10.2671385880939
"Clc1ccccn1",32.6522574879784,-14.6073666256441
"OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C",-20.6763011466459,9.91003772110748
"COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1",-22.147830480581,10.4844463242406
"C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O",-37.7725659746188,-21.1737687348514
"Oc1cc2ccc3c4c2c(n1)ccc4ccc3",-34.279893948874,-4.84724963729783
"[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-]",-3.80897188501737,35.0949183331026
"C[Si](N[Si](C)(C)C)(C)C",-38.7138655570223,-37.751061034695
"Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1",-18.1826482187684,15.8200988446522
"ClCc1cnc(nc1Cl)Cl",18.9773755600355,-14.8776825104086
"COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",-0.0588961616899575,-7.21870786884243
"Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-29.7819349020908,-3.02868422786669
"c1ccc(cc1)c1ccccc1",-9.11766898904159,-28.5464045738432
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-]",1.89673994363716,-8.96750809049016
"OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1",-6.91223339550019,31.2406487225189
"CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O",-28.0511172585246,0.376118603509096
"N1CCNCC1",-44.151911614583,14.3239986728211
"O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2",-27.3827636059102,6.01274745289879
"Cc1ccc2c(c1)cccc2[N+](=O)[O-]",-12.662523156557,-24.303289471388
"O1CCOCCOCCOCCOCC1",-54.8677283076448,26.8243854150017
"C=CCc1ccccc1OCC(CNC(C)C)O",7.74322460936373,4.97892222083612
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1",-19.6451569545346,28.8677471247716
"CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC",8.35778491639981,27.0920350507322
"OC/C=C(/CCC=C(C)C)\C",-13.6189771234208,-45.5878745531766
"Clc1ccc(c(c1)[N+](=O)[O-])Cl",18.321224934585,-17.1339870795762
"Nc1cccc2c1-c1ccccc1C2",-21.4036815857037,-20.3626539541527
"OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C",19.6377903826588,48.9609247715026
"OCCCNP(=O)(N(CCCl)CCCl)O",-18.3972354198299,-2.61216227872533
"OCC(Cl)(Cl)Cl",30.2321777651905,-9.95705396164305
"CCCCNc1snc2c1cccc2",-7.74838748175367,-15.100823908365
"O=CNc1ccccc1",24.248026258147,-25.7159819910542
"CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC",4.42944000881303,5.68096100077333
"CC(C1=CC(=O)C(=CC1=O)C)C",-13.7454574959516,-34.4345714309812
"OC1OC(=O)C(=C1Cl)Cl",-39.5887559245086,-37.6179813743891
"Fc1ccc2c(c1)cccn2",14.0482781340294,-26.0244848665737
"C=Cc1ccc(cc1)[N+](=O)[O-]",15.3013012513288,-32.5903024892727
"COC(=O)c1occ(c1c1ccccc1)c1ccccc1",-8.87559409166129,13.6546961692359
"CN=[N+](C)[O-]",39.567032627391,-10.5521188942294
"CCC(=O)OCc1ccc(cc1)[N+](=O)[O-]",-5.54644625999445,-18.800419706378
"CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C",-20.6117535895277,-5.94846666309809
"CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl",35.0344453322353,16.7895402741392
"O1C2C1c1cscc1-c1c2csc1",-33.8554650348121,31.0581375038846
"CC(OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC(C)C)N)C",-38.1664871672576,22.0107215405907
"OC1C=Cc2c(C1O)ccc1c2nccc1",-24.5963124989891,-12.7167603233985
"c1ccc2c(c1)cc1c(c2)c2cnccc2cc1",-30.3256833358198,-0.629104522924476
"Oc1cccc2c1C(=O)c1c(C2)cccc1O",-56.5903562315452,13.2076825051042
"Nc1cccc2c1c(N)ccc2",-55.8581601350257,-5.91087921098113
"CC(=O)c1cccn1[N+](=O)[O-]",-33.4078955299617,33.4513838155598
"SCc1ccccc1",24.0342871262969,-25.4990382429066
"Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-]",-20.9978464027698,2.55592226670653
"Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br",22.1154737550938,4.14901410501731
"CC(=O)Nc1ccc(cc1)C",1.51418625851089,-37.1259332892875
"Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1",-2.81176527265641,23.0953936219528
"N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",3.65127786107676,21.8361728584908
"OCC1C=CC(C1)n1cnc2c1nc(N)nc2O",-16.2373022150666,-2.05925882720929
"COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C",-9.70618026419572,22.1683434469988
"C=CC(=O)OC(C)(C)C",2.61708548244131,-44.0830453714302
"Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1",13.7672781470739,29.034315522731
"CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1",0.0824171153108735,27.231264461592
"BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O",14.4307159468858,-4.10789339856426
"CCc1nc2c(nc1CC)ccc(c2C)NC",-16.2335984493822,4.48013914380669
"O=C(C(Br)(C)C)NCc1ccccc1",12.1098316270885,-5.58893353096036
"COP(=O)OC",-19.2707014839877,55.3352849607093
"NC(=O)NO",38.4123667149028,-7.98661016013142
"CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C",22.3032541428958,20.6080527451193
"[O-][N+](=O)c1n(C)cnc1c1ccccc1",-12.7748499203301,-27.2585286725059
"CNc1ccc2c(c1)c1cc(O)ccc1cc2",-23.191526989419,-2.76768670204204
"BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",-1.54494905043652,22.275426547201
"CCN(c1ccc2c(c1)oc(=O)cc2C)CC",-14.3703384646782,2.78230202630527
"Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",2.35072397804716,-11.5901081345083
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O",-29.5054402839449,-3.16495552408489
"Oc1cc(Cl)cc(c1)Cl",23.1701351467933,-14.7265823227447
"ClCc1c2ccccc2cc2c1cccc2",-56.6260796979701,5.4447864592856
"CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O",6.96765948899933,41.9404870843404
"CCCCBr",6.49613203503323,63.1585187313181
"Cc1cc(C)c(cc1C)C",39.2554778404705,0.151794813491222
"Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1",-21.9620264956283,-9.41418922301262
"CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",-6.3887866664551,-2.71870935025075
"COc1ccc(cc1)[Se]c1ccc(cc1)OC",-35.7377400600974,26.1201039649969
"c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3",-11.5479342365557,-22.2323729061188
"O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-20.495385619749,8.21327905948703
"CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1",-7.53077917870112,12.1896444565528
"Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1",2.36862631805323,21.2921237846686
"c1cccs1",36.4838574571678,-9.02707919370252
"CC(F)(F)F",55.6890215776012,-3.01347678246843
"CCCCOB(OCCCC)OCCCC",-24.4569485552972,43.8547282039163
"O=C1CCCCCCCCCCCC(=O)OCCO1",-36.0884461711045,23.4654001793769
"[O-][N+](=O)NC(=N)N(N=O)CCC",-0.290261323355305,-41.503292281767
"OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O",2.46335330607513,37.5251561116334
"Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl",-35.7242420578603,26.1239750164407
"OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21",38.0735214441002,15.2580588916182
"CCCC=O",6.10907162538627,62.1248459275407
"CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC",4.21028561999892,25.9136981481006
"Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-]",-11.5911628028959,-24.5963356593999
"[O-][n+]1ccc(cc1)[N+](=O)[O-]",25.4559150220628,-19.4041378811107
"ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl",17.3046796006091,-12.5961752517191
"n1ccc2c(c1)cc1c(c2)c2ccccc2cc1",-30.342560513824,-0.58134016032903
"ClNc1ccc2-c3c(Cc2c1)cccc3",-21.5276146044538,-18.6072738745753
"[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1",-9.15411539860113,-24.0268067994209
"Cc1ccc(c2c1c1ccccc1[nH]2)C",-24.435455188758,-9.33123885136902
"Cc1cc2ncccc2c2c1n(C)cn2",-22.4273863486898,-16.6741127279179
"C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3",16.5670718453443,39.100588452583
"CC(CNc1snc2c1cccc2)C",-8.20833910208665,-15.1869995049444
"[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1",-16.5315850427714,-19.6133659156147
"Nc1ccc2-c3c(Cc2c1)cccc3",-21.1226445332437,-20.4988882692332
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C",-4.9297399541194,0.0761969922867238
"BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-18.4689524781487,31.4615347685234
"[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N",-2.72296091346764,-24.5172545899988
"Cc1cc(C)c2c(c1)ccc1c2cccc1",-24.9124327283873,-6.70848938833113
"OC(=O)c1ccc(cc1N)[N+](=O)[O-]",6.52537040360772,-32.150277067024
"CC(C(O)C)O",34.9362812576765,-25.8215892930755
"CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O",-11.7212450173378,24.072618104066
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O",26.5152695136086,18.7653830806889
"[O-][N+]1(C)CCC(=CC1)c1ccccc1",-22.669131554646,-24.239768904441
"CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C",-6.71903054520517,23.7615638109044
"COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2",30.6634320585553,19.7563138437946
"CNc1c(C)cc2c(c1N)cccn2",-21.1812829279528,-28.2030155788206
"COc1nncc2c1cccc2",7.87217841035433,-30.6398191674355
"CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O",42.6311047928401,6.29749491139376
"Clc1ccc(c(c1)C(=O)O)O",16.5835180343269,-21.1475638471934
"O=NN1C[C@H](C)C(=O)NC1=O",25.5468763596245,-35.7162720874132
"ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3",-19.5146582130407,28.4369006335639
"CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C",-13.3478574913327,18.0495186577754
"COc1ccc(cc1)[N+](=O)[O-]",15.3090820870172,-32.74692271276
"c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1",-24.6200932213399,17.4712318328892
"O=C1CCCc2c1ccc1c2ccc2c1cccc2",-26.6813812255352,10.3131307872729
"Nc1cccc(c1)N",52.9965872945882,-1.32841104036454
"O=NN1CCN(CC1)N=O",26.2114849848334,-36.1525424558342
"C[N+](Cc1ccccc1)(C)C",-18.4226788851942,-33.1632220358429
"O=C=Nc1cccc2c1cccc2N=C=O",-13.1698856669344,-20.8110432255176
"CCCCCCCCCCCCS",-33.2077555560709,30.5974089933846
"COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3",-17.743048398674,18.3747563199839
"S1CCSCC1",-44.1519518339195,14.3239965295927
"O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1",-2.73390236081388,-11.8717203365776
"CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C",8.25885557243597,40.9402778901654
"Nc1ccc(cc1C)Cc1ccc(c(c1)C)N",-35.6379455697209,25.9863238256895
"CCCCCC/C=C\CCCCCCOC(=O)C",11.086179849675,3.76448753516693
"Oc1ccc2c(c1)cccc2S(=O)(=O)O",-13.2873937388127,-20.1747273897621
"CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O",12.0348716130515,36.4266014025914
"CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O",-7.2867757305536,19.2924007498893
"CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC",-12.5019671245627,11.4434881247001
"Nc1ccc2c(c1)cccn2",10.4270660113815,-28.3704613285044
"OC(=S)c1ccccc1",23.905706618115,-19.5734248428976
"COC(CCOC(=O)C)C",-5.29431539735482,-42.5081533674018
"OCC(C(C(C(C(=O)O)O)O)O)O",-16.7305423618824,-33.7499875956634
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2",1.60815011774413,13.0166387110935
"OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]",-4.94737213569028,-25.0844725309625
"O=c1[nH]c(=O)[nH]c(=O)[nH]1",30.2782427045179,-15.4514271750219
"Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",6.6962341943279,23.8161357434423
"CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C",37.4869189097979,25.4109176641265
"O=NN1CCC[C@@H](C1)O",26.2070529707177,-36.810287645025
"ClCC(=O)c1ccc(cc1Cl)Cl",12.8185131268294,-16.4737563587127
"[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",-5.93863278940341,-3.40468056565825
"[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",-5.93854944434546,-3.404747497314
"Nc1ccc2c3c1-c1ccccc1-c3ccc2",-33.2965205251109,-2.16667453393524
"CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C",3.40352675470096,6.7543190437619
"BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br",-39.9236340716157,-18.3961959151079
"O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3",-24.5623414480864,13.185866813191
"O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2",-35.5337709408899,25.7594177623528
"ON1c2ccccc2C(=O)C1(C)c1ccccc1",-26.2555472162611,-2.79181810176929
"c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1",-56.0012668997894,21.9498240519719
"COc1cc(OC)c2c(c1)OC1C2C=CO1",-21.4462370515468,-11.5604318489997
"BrCC(Br)(Br)Br",24.2300210160183,-3.75288500275406
"C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1",3.68854087706029,-27.6319939121485
"CNN=NC",6.18640964922718,62.2303092179553
"N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1",-22.3337711710978,-7.53341993538942
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl",-21.7266439726551,18.2363673009002
"O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3",-25.5329211422945,20.2297448960404
"Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",-17.4570337305754,23.0361324330758
"CN(C(=S)N(C)C)C",-21.8830035470063,47.5459485633419
"CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C",27.1532470624975,25.6641563131449
"OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-]",-26.8821079742388,-9.68232527273764
"C=Cc1ccccc1Cl",21.6539852433475,-24.1990939371173
"BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-33.0410455894243,7.16850595669114
"NC(=S(=O)=O)N",34.6745266085662,-10.6624936925836
"Fc1cnc2c(c1)ccc1c2cc(F)cn1",-14.1963394851058,-21.3234914766301
"O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C",21.0024128204464,25.3865016463145
"OC[C@@H]1O[C@H](O[C@H]([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)O)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2nc[nH]c2)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O",43.896395310837,5.77638464953832
"Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",-56.2225929366018,-6.24924565048498
"O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl",9.38589203794056,-12.3674351340131
"OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C",40.9858873757392,24.0706916431292
"O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O",-8.44584671300998,0.644632649330701
"Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",9.29645071153563,-6.54806812326841
"Fc1cnc2c(c1)cccc2",14.0458944562226,-26.0224671218293
"[O-][N+](=O)c1c(C)cccc1C(=O)O",7.90156777561594,-23.7371874430859
"O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1",-6.2404005530731,-0.164746143283404
"CCOP(=S)(OP(=S)(OCC)OCC)OCC",-35.7049179419911,25.7536848894683
"O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N",0.920708363239192,2.45670379966226
"O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4",-7.38300019955452,30.1742060792065
"CC(CN(CC(C)C)CC(C)C)C",-23.9073246671461,44.6043023653812
"[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3",-24.7697300641121,1.93429278675856
"BrCc1ccc(cc1)Br",21.5084397576563,-5.55669079023089
"O=Cc1c(Cl)cccc1Cl",19.1885386880442,-15.5483126369847
"CNc1nc2c(n1C)ccc1c2cccn1",-21.3117818301441,-12.0614474830154
"ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl",17.3939624971055,0.149939619750482
"NCCN",39.1379306328152,-11.3036056031349
"Nc1sc2c(n1)C1CCCNC1CC2",-27.8197115981912,-8.67672029267396
"O[C@@H]([C@@H](C(=O)O)O)C(=O)O",27.7281391653705,-27.8956923373984
"OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O",8.72088155718116,29.9779807072253
"c1scc(n1)c1nc2c([nH]1)cccc2",-0.861807996964625,-26.7416472968764
"c1scc(n1)c1nc2c([nH]1)cccc2",-0.861807998322263,-26.7416470759429
"CCCCOc1ccc(cc1)CC(=O)NO",-11.1482107840317,-7.5458316774178
"[O-][N+](=O)c1nc2c([nH]1)cccc2",15.193182366119,-24.7381759615358
"Nc1ccc2c(n1)n1cccc(c1n2)C",-19.2809715252651,-20.4884535498212
"Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N",-21.1838060625782,2.68822203480238
"[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-]",-19.4022297961928,9.63632355605681
"NC(=O)c1cccc(c1)[N+](=O)[O-]",37.3706929261149,0.57145637262346
"Cc1ccc2c(c1)ccc(=O)o2",7.26779935436208,-28.5480536949199
"OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C",3.45736704621711,46.0918076894535
"ONc1ccccc1",28.4209930432924,-21.4186896017936
"[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O",-19.8551087970994,9.03731397502042
"ONc1ccc(cc1)C",20.1751008230219,-31.6280283891821
"COc1ccccc1[N+](=O)[O-]",14.8565191048881,-31.0495753196704
"Oc1nncc2c1cccc2",14.3221427383216,-26.0545600304714
"Cc1cc(C)c(c(c1)C)N",-10.591219340922,-36.202284440246
"CC(C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C",37.7220263408865,19.8608705373169
"[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1",3.71337280306585,23.6125485717317
"O=C1COC(=C1O)C",-55.2396746639393,25.5239174053708
"[O-][N+](=O)[C@@H](CC)Cl",30.9161876468924,-16.0480177668318
"COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N",-37.7744566481315,23.0992475761254
"[O-][N+](=O)c1ccc(o1)CNCCO",-3.01265983033902,-31.7974411146063
"COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O",12.2013147776941,16.0457193690782
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O",6.64401607567331,-21.5840462339365
"Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O",-12.2975071167012,6.34425139752929
"COc1cc(CCC(=O)C)ccc1O",-12.75734736928,-15.6970476791602
"CN[C@@H]([C@H](c1ccccc1)O)C",-17.3554321664109,-31.543098921743
"NCCc1ccc(c(c1)O)O",0.39519460405103,-37.299644258464
"CCCC/C=C/C=O",5.85094897106228,-45.4287014121486
"COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1",-0.331984742397035,30.2502742592459
"CC1=CC(O)C2CC1C2(C)C",-22.7887483213453,-36.2358215801644
"ICCc1ccc(cc1)OCc1ccccc1",12.2202417854141,-3.45249449045454
"CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2",4.73417536606173,29.4765953679019
"O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]",-11.0535493381529,-0.747147478784777
"C=CC(=O)N1CCN(CC1)c1ccccc1",-16.6456333471392,-5.49595880052285
"CC(=O)c1ccc(s1)[N+](=O)[O-]",-33.4063780850201,33.4522750054876
"n1ccncc1",-44.1519103003306,14.3239907167724
"CC1c2ccccc2-c2c1cccc2",-55.2363361611438,25.5357340391765
"CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C",-39.5519027404737,-18.9788580429475
"COC=C",39.3013001242166,-8.65424545114202
"ClC(C(=O)O)Cl",32.8261703003179,-9.04457819771868
"O=C1c2ccccc2-c2c3c1cccc3ccc2",-33.4084024826183,-0.271467916769944
"BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br",-39.895088012483,-18.4291266934222
"CCOCN(c1c(C)cccc1CC)C(=O)CCl",-7.78006483622383,18.6304365676871
"[O-][N+](=O)c1ccccc1S(=O)(=O)O",9.73899286846459,-22.3021630913677
"CCCCCCC(=O)OCC",-11.3056377860043,-43.32823487335
"CC(OC(Cl)(C)C)(Cl)C",-39.2314349111024,-37.6768615651626
"CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-]",-10.4050396801076,4.3502625604439
"Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",-18.0876726017521,22.5983682051291
"O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-]",-20.0720966911415,10.4477136686705
"CC(=C)C(=O)OC[C@H]1CO1",4.58767739966638,-43.7386003814715
"Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2",-12.8241247954405,24.6054671284192
"[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C",-5.52968873169835,-16.5913869998009
"COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br",-1.60256623445801,10.32400486834
"Cc1cc(ccc1N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",32.1645286755121,11.9882928205859
"ClCC(=O)c1ccc(cc1)NC(=O)C",-7.48996043594482,-26.4598134359388
"OCNC(=O)CCl",35.9430039871711,-20.2122090796713
"ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C",1.21310984886253,25.5603612918663
"O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C",-4.65703316404377,44.0936824947796
"COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O",6.09016303126238,24.7606545018437
"c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4",-14.5113282328635,28.7361211481161
"OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O",-3.22338727145149,43.7629914191045
"OCCI",25.2421412093378,-5.89320889748263
"C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C",6.75556596569907,34.2224019642416
"Clc1ccc(cc1)S(=O)O",20.4252300312171,-19.1279625556091
"O=C1NC(=O)NC1(c1ccccc1)c1ccccc1",-48.2288687120617,4.15334817904515
"Oc1ccccc1c1nc2c(o1)cccc2",-3.24613112375058,-15.3362050556037
"ClCCC(=O)N(c1snc2c1cccc2)CC(C)C",3.55519786665651,10.3810307466576
"O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O",-12.0671136205122,9.43395632850662
"ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl",9.19085895929714,-9.86298973880162
"[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F",2.76659925051339,-20.6811919444005
"CCCCN(CCC(=O)O)N=O",-10.0229951404514,-42.8779142920776
"Clc1ccc2c(c1)oc1c2cccc1",1.52023101453902,-24.3425865119382
"COc1cc(OC)c(cc1C1OC1C)OC",-17.8918987294557,-4.76072874641853
"NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.36326610124028,-22.8620191366983
"COc1c2OCOc2cc2c1nc1occc1c2OC",-16.5355319905005,6.80937839404877
"Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",-10.013148499656,-0.889252439774673
"CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-54.8858076538241,4.07876319208483
"OS(=O)(=O)c1ccc2c(c1)c(N=Nc1ccc(c(c1)C(=O)O)O)ccc2N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",29.5384069254065,15.1536182082907
"[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2",-4.28568886702203,11.0506543027154
"CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O",0.479770486385834,-32.6837638468583
"CCCCCCCCCC(=O)O",-14.6298150581073,-43.6789547735877
"NC(C(=O)O)CSC(C(Cl)F)(F)F",8.43505981916845,-15.7377551736375
"COc1c2ccc(=O)oc2c(c2c1cco2)OC",-22.3051940568362,-9.06769567440098
"CNC(=O)Oc1cccc2c1OC(C2)(C)C",-15.5397771004024,-3.03957645439057
"NC(C(=O)OC(C)(C)C)CN=N#N",-12.2787998050801,-40.2487228494754
"CCCCOC(=O)COc1ccc(cc1Cl)Cl",0.319279948401747,-5.39373681365504
"Nc1ccc(c(c1Cl)Cl)Cl",18.937428102509,-13.9804256996966
"Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-23.7127180212096,24.2034535331975
"C/C=C\C=C",6.13087322637544,62.152809620913
"Clc1cccc2c1nccc2",12.6021422112724,-24.1356587441579
"OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO",19.1987287359874,27.0277886319753
"CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C",8.99019909160495,13.5001913341261
"CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O",0.581602690526509,38.5174504417534
"O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@@H]2C(=O)C)C)C",19.5681361954386,48.8503856112151
"[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C",1.57754498388233,-21.9679902130581
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C",-5.1532707355932,1.66205673334924
"CC[N+](=C1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O",-48.7460061306505,3.17508111305739
"Nc1cc2cccc3-c4c(-c(c1)c23)cccc4",-33.2084043140602,-2.17236733786616
"Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3",-17.9689791228317,16.3755441487374
"O=C/C(=C(/C(=O)O)\Br)/Br",22.9445883884233,-4.60916606857921
"O=C1CSC(=S)N1",-43.6786004550985,-7.54815459154064
"N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1",-7.91022189465428,-9.83449368197065
"BrCC=C",27.3493617855384,-6.97661386382791
"CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C",12.298801531268,-7.3774484154272
"[O-][N+](=O)c1ccc(o1)c1cscn1",9.10521789731861,-38.6698928445136
"NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-]",-47.1192381245274,5.36339426878164
"O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl",18.5213836818394,0.423057324826704
"Clc1ccc(c(c1)Cl)Cl",21.2254184843924,-15.0605135504429
"N#C[C@@H]1COCCN1[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO",36.0278700518217,12.174565964715
"O=NN(Cc1cccc(c1)OC)C",-13.1641252781102,-30.8219698496738
"CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl",12.3590250394395,25.1843683014436
"Cc1cc(C)cc(c1)N",15.2526156990886,-37.2775649325674
"Oc1c(Cl)cc(c(c1Cl)Cl)Cl",-55.4552027555247,-5.52146190006975
"CC(=O)Oc1cccc2c1nccc2",-10.6427154280755,-27.8424035071931
"Fc1cc(F)c2c(c1)nccc2",12.5398154646854,-24.680125610255
"CCCCCCCCCCOC(=O)C(=C)C",9.45876498773165,2.02192378216871
"O=C(c1ccccc1)C(=O)C",6.71272347224672,-37.8899577972871
"Cc1ccc2c(c1)c(C)c1c(c2)cccc1",-24.9209379763515,-6.69065598271691
"CC(S)C",-14.8978473489549,56.6753667487823
"Clc1cccc2c1cc1ccccc1c2",-16.4917258973505,-19.8485225661707
"c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3",-34.160845187089,3.12712043274578
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O",-20.2679052919441,15.6110302748332
"Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O",-5.04938980248936,24.297189774743
"CC(=O)N(c1ccc(c(c1)Cl)Cl)O",7.91725411519062,-16.980457894796
"OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1",-14.6880457191107,21.5497767179107
"ClC(c1ccccc1)C(=O)NCc1ccccc1",-5.90117608429407,-2.56970807775802
"O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O",-17.2515849905561,-36.5024698114178
"Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl",-39.7014859025152,-19.712834111677
"O1C(C1c1ccccc1)c1ccccc1",-34.1384521191692,28.0864963447399
"OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-18.4554560821603,28.5581526074617
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2",-19.9697250048976,18.0440088737728
"Cc1nccc2c1[nH]c1c2cccc1",-14.5862374046727,-23.0463647360732
"O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC",-12.618497126894,20.9260388937632
"CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C",14.2462096258645,19.6735635758989
"COc1ccc2c(c1)oc(=O)cc2CBr",11.198457567993,-7.44192447764905
"Nc1ccc2c(c1)nc1c(n2)cc(cc1)N",-18.4668480196744,-18.4217981196709
"Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3",-10.7453762202269,23.9599020977164
"c1ccc2c(c1)cccc2",-60.3323194274419,10.5282868334497
"COc1ccc(cc1)O",21.8857211733925,-29.6634280528708
"Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C",-24.1469604492373,12.3542113568446
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2",-18.1991219130998,27.4776150856373
"C[C@H](CNC[C@H](O)C)O",-39.1624638516066,-37.6977333957624
"c1ccc2c(c1)[nH]cn2",-43.2153068256036,16.1795857567868
"OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O",-2.50873919719191,9.47552207140851
"COP(=O)(SC)OC",52.9857597870911,-1.42694691469746
"CCc1ccnc2c1cccc2",-10.6580723620244,-32.7326278993979
"CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C",22.4817458424447,28.6333041692645
"[O-][N+](=O)[CH-]CCC",34.3491139960813,-23.1290497340337
"Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O",-47.8701004910897,4.62621260143444
"CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC",-2.09327342488204,3.47187144198095
"OC(=O)/C=C/c1ccc(cc1)N",2.24021474649816,-37.8776090223555
"ClCc1ccc(cc1)F",23.5785912249996,-19.9699134322269
"Cc1ccc(c(c1)C)C",11.6168196671861,-35.8330256520682
"CCOCC(=O)O",35.3736179446781,-21.728360139963
"ONc1ccc(cc1)Oc1ccccc1",-3.57581223447593,-17.7972607584817
"NC(C(=O)O)Cc1ccccc1",-6.83834042099527,-33.3729434060422
"Nc1ccc(cc1N)c1ccc(c(c1)N)N",-19.1878183044836,-7.29107670622605
"Cc1cc2c(O)cccc2c2c1cc1ccccc1c2",-18.5609525326123,15.6511397053963
"COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2",9.73275281037803,33.561826091687
"CCCC(=O)OCC",-21.8829982882749,47.5465962065915
"OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C",38.4740978197158,25.3703720714976
"[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2",-12.1199095032764,-22.1373937623272
"C=CC(=O)OCC(COC(=O)C=C)(C)C",-36.8895189292353,-21.6303032950463
"O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3",-28.7265360162528,7.15813227835313
"Oc1cccc(c1C)O",-60.6431254982187,10.3226066877114
"Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C",3.84959611015605,23.4444782305246
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1",12.8496747785636,28.7972614579656
"C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C",-5.24990055380013,44.4574603469279
"CC(OS(=O)(=O)c1ccc(cc1)C)C",-8.50467286195263,-15.2887359726161
"Nc1cccc2c1nc1c(N)cccc1n2",-37.3000068797717,-21.4308137390527
"CN(CC[C@H](c1ccccn1)c1ccccc1)C",-44.7659631783096,12.7416598421902
"Clc1ccc(cc1)[N+](=O)[O-]",21.916661059574,-19.1811798965451
"CCc1cnccn1",26.9396491376365,-25.4807300404445
"Nc1scc(n1)c1scc(c1)[N+](=O)[O-]",7.23253851899995,-18.1116703638213
"ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl",15.1028571310245,-13.9403175685083
"O=Cc1ccc(cc1)N",23.816705303924,-26.4238273454635
"OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1",-3.95963128284717,24.2614076352483
"Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl",-56.6273199659947,5.44614449803623
"OS(=O)(=O)ONNCCc1ccccc1",-5.54183150208756,-20.2159108693734
"OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.35065279137205,-22.8769880034985
"CNc1ccc2c(c1C)nc(cn2)C",-18.9164384561532,-26.141630907095
"CC(=O)Nc1cccc2c1cccn2",-12.1711971548259,-27.4786552794351
"OC(=O)CC(C(=O)O)O",28.5725317109175,-26.8934570298452
"OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C",-13.6058590395307,22.1871434784877
"C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1",12.4017338820638,28.1130989444943
"COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2",-11.0690162952724,21.3185554797982
"CCOc1cccc2c1nccc2",-10.9255762125573,-28.1539314988698
"O=C(c1ccccc1)/C=C/c1ccccc1",-4.02734977581411,-11.0619954605062
"CCOC(=O)CCl",36.2473124918914,-20.7699651995927
"C#CCOCC[n+]1ccccc1/C=N/O",-12.7135897998484,-15.6420500478164
"O=C1C=C(C)C(=O)C(=C1)C",17.055796892511,-31.4815437218203
"ClCCN(CCCl)CCCl",-22.8768959538607,46.075941408114
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2",-16.7719299853756,-20.2703272290869
"NC(C(=O)O)CN=N#N",28.7853744192241,-26.9348778247365
"Oc1ccc2c(c1)nc(n2C)N",5.28203131819746,-29.3218200607957
"CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1",-23.5655438333427,10.4959922098512
"OCCn1c(CO)ncc1[N+](=O)[O-]",-8.85041129386117,-36.0415169670397
"OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C",20.4384983972983,48.3837997461086
"CCN=NC(OO)(C)C",3.67207154667338,-44.5123494785823
"COC(=O)C",39.5409772403685,-10.5045112078369
"ClCC(Cl)Cl",32.6007219613353,-8.98849571636406
"O=CC1=CC(C)C2C(C(C1C=O)O)CC(C2)(C)C",-4.45611164077351,44.2020004330673
"[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C",-11.609497328498,25.6227237864775
"CC(=O)NN",38.8324988895598,-10.7766618651543
"Nc1ccc(c(c1)O)C",19.9544896215514,-32.3968467156475
"CCCCOC(=O)c1cccc2c1nccc2",-6.80638129510544,-5.17216657523015
"COc1ccc2c(c1)[nH]c1c2ccnc1C",-22.5683207237273,-13.4703002424535
"[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1",-10.3629443171175,33.6760929465991
"[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O",24.1553974718395,28.676023000982
"CC(=O)Nc1cc2Cc3c(-c2cc1O)cccc3",-23.2628010252617,-1.78681062475933
"[O-][N+](=O)c1ccc2c(c1)n[nH]c2",15.0749969818348,-24.6939908189003
"O=C(C(=C)C)OCCCCCOC(=O)C(=C)C",-35.6404706115062,26.0102816032073
"Cc1cc2ccccc2c(c1)C",-12.2141717563991,-33.2667332658329
"CCCCCCCCCCCC[C@H]1CO1",10.1819480449435,2.3015889375381
"Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl",3.5237684737857,-9.18355031548691
"OC1C2OC2c2c(C1O)ccc1c2nc2ccc3c(c2c1)cccc3",-7.36841819854829,30.2275281831332
"Cc1ccc(cc1N=Nc1cc(N)ccc1C)N",-2.87184157996819,-0.0118760256582841
"OC(=O)c1ccc(c(c1)Cl)Cl",18.8494685292846,-17.1091722173282
"Cc1ncc2c(n1)CCC2",10.8003668793425,-29.1299323907553
"CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C",2.0913991225043,12.5157736021833
"CN(C#N)N=O",-19.4437759342371,55.2175463830885
"N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl",-45.0644948166138,5.80998717457016
"c1ccc2c(c1)occ2",-43.2193922028506,16.1797329790684
"CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC",-53.7232058122362,3.52576291015811
"C1N2CN3CN1CN(C2)C3",-47.0472849036864,7.72387703234767
"[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1",-19.0041029644577,-31.5823382661401
"Nc1ccc(cc1)C(=O)N",19.3228989667896,-31.3191191287933
"Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O",5.94689353603924,24.6317529076943
"COc1ccc(cc1)C1OC1C",-7.77821964815734,-33.4721219301534
"Nc1ccc(cc1)CCc1ccc(cc1)N",-6.66909416590959,-6.38696973539876
"c1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-30.6994843915035,0.14495281149325
"[O-][N+](=O)c1cccc2c1csn2",14.9554862901635,-19.241054858906
"C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C",-48.2289845792813,4.15288409112057
"Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N",-8.7189656011806,16.2874867678789
"[O-][N+](=O)C1=Cc2c3c1cccc3ccc2",-12.1776091837441,-22.1101413432929
"CC(OC(=O)C)C",-42.2410733046128,-8.10785052945387
"O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",1.55299184932383,-14.3717834635549
"COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]",12.4667308608769,28.9334410115424
"OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1",-29.8540128710417,-2.6287729097972
"CCN(c1ccc(cc1)N=Nc1cccnc1)CC",-13.906634104432,3.10549597533236
"COCCOC(=O)C",30.6455190152994,-25.6664584203152
"COCCOCO/N=C\1/C(C)CC(C)(O)C(OC2OC(C)CC(C2O)N(C)C)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C(=O)OC(C(C(C1C)O)(C)O)CC)C",42.8257477568522,6.19451595538441
"OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C",33.7050328221925,12.2987166836117
"[O-][N+](=O)c1ccc2c(c1)cccn2",7.28424639515786,-27.8366925108358
"Fc1cc2cccnc2c2c1nccc2",-13.3455342918101,-22.1159724574555
"CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC",18.8650905580342,26.0906592908489
"Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",-3.96005516678745,-13.2721078671326
"O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O",1.0998211590329,-14.7688882589571
"CC(=C)C(=O)O",36.1384389347213,-15.2018929987895
"CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C",-9.47759004163494,6.9086977426451
"Cc1cc(ccc1N=Nc1ccccc1)N(C)C",-3.33095155895542,1.10821147259814
"Clc1ccc2c(c1)c(N)c1c(n2)cccc1",-24.7903226499801,-15.4271062762047
"CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O",7.00779271947449,33.7935184152992
"CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O",-10.6166222018568,4.25805129087249
"BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br",-39.6196437845883,-18.5670449974223
"OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31",-2.37152142438626,34.499050161622
"CC(=O)N(c1ccc(cc1)c1ccccc1)O",-15.2278045581811,-10.2775512233884
"O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C",-4.71292417853573,44.0475277521959
"[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1",1.90763654130691,-29.2235959775954
"CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N",-10.7933735223913,3.88465581449213
"CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C",9.28645710371985,3.07532605040993
"[O-][N+](=O)[C@@H](CO)C",32.7710317434358,-21.4060958345768
"CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC",-25.2634676796999,42.7840074620735
"C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C",-24.6750922759349,-34.5900839504569
"OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1",-7.52079508828877,29.9724237205302
"COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C",-18.0495456988055,-26.379812322177
"CCCCCCOC[C@H]1CO1",-11.349948411201,-43.3583756484131
"ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O",-8.76643958687561,-6.38062578103281
"CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O",11.0666097435936,3.99380618752665
"CC1C=Cc2c1c1c(cc2)ccc2c1cccc2",-25.0327678462093,10.2435118055185
"OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2",-16.2466309532797,28.6843491181124
"COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-]",-1.39222813384704,31.2287610946113
"C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C",-1.82351124002746,43.8876630742047
"O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-]",-3.12354913368886,-5.83641597428499
"OC(=O)/C=C/Cl",34.9476073352893,-8.90309847721872
"O=NN(c1ccccc1)COC(=O)C",-4.14302076466956,-28.2197114855699
"Cn1cccc1",34.3829327285167,-16.1911741669611
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S",-16.9544328473808,0.206559246098615
"[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1",-13.8873808602346,21.3224302661104
"O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1",3.7258897194441,21.9505119782744
"Nc1ccccc1S",25.9539565483937,-20.0820593217038
"Cc1ccc(c(c1)S(=O)(=O)O)N",3.20479163816285,-29.4348005853771
"Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1",-6.88204131763478,3.35215263991584
"Cc1cc(O)nc(n1)S",25.0880856080725,-21.901269279032
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"O=C/C=C/c1ccc(cc1)N(C)C",-15.1634216148874,-31.8151821138527
"C/C=N/N(C=O)C",35.9251550580993,-22.311105692994
"CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]",-6.72331096524582,9.89601304100912
"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3",-33.4105957932745,0.331022561957708
"COC(=O)C12OC2(C)C(OC1=O)C",-10.5099260356606,-34.1203136322484
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"OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",11.348060191157,-10.3581561521548
"Cc1ccc2c(c1)cc1c(c2)ccc2c1cccc2",-26.3089849383683,8.65381351541441
"CC(S(=O)(=O)Cl)C",29.7047123033183,-16.5669833530285
"OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O",-2.36355416870458,-18.0042167451948
"O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3",-13.9448776860922,25.8324458362843
"OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O",-16.840838370289,-0.926431111813205
"COc1cc(CC2NCCc3c2cc(O)c(c3)O)cc(c1OC)OC",4.32448673142456,32.9301759650259
"CC(CC(=O)OCC1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C",22.5824795818384,25.2532389268161
"O=CC=CNCCCCC(C(=O)O)N",-13.8806884039242,-43.1481487018125
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"N#CCc1ccccc1",23.8591087622656,-26.1132227735533
"Nc1cnc2c(c1)nc1n2cccc1",-9.68978757758501,-24.3424121157456
"ClCN1C(=O)c2c(C1=O)cccc2",6.40354715843447,-25.4714733791738
"CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O",-6.36908012635473,-0.615509969048337
"ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC",2.21770669205087,37.0238931033975
"c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1",-18.7950331361439,28.7635463246507
"CC(=O)Nc1cccc2c1nccc2",-12.0364071970626,-27.4897994067071
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1",4.94117813132433,23.7233046938974
"OCc1ccccc1[N+](=O)[O-]",15.4153767020146,-30.2368041115211
"Cc1cccc2c1-c1cc3ccccc3cc1C1C2O1",-19.8710645325898,15.932333222188
"COC(=O)[C@@]12O[C@@]2(C)[C@@H](OC1=O)C(C)C",-22.5636776960743,-27.8084935524198
"O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C",-14.2076344104445,22.0070640772599
"Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",-0.289991485522101,-8.33510199361248
"Cc1ccccc1OC[C@H]1CO1",-5.80090952363799,-31.7310656034792
"CNC(=O)Oc1ccccc1OC(C)C",-10.0636105090766,-10.6416327283768
"Nc1ccc(c(c1)C)c1ccc(cc1C)N",-22.4588813651038,-4.89209240501615
"CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C",15.5179909998716,13.5999617207862
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"C=CC(=C)C",35.48430484505,-16.4768465089427
"ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C",-9.95501449863998,-2.70365677806499
"OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3",0.585770769731512,45.1135754748586
"COP1(=S)OCc2c(O1)cccc2",4.01968984362304,-20.0211992680997
"C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C",-19.3339242435886,-36.4226417958145
"ClC[C@H](OP(=O)(O[C@@H](CCl)C)O[C@@H](CCl)C)C",-37.8586600161469,-21.1979482771299
"CCC(c1ccc(cc1)C[N+](C)(C)C)CC(c1cccc(c1)C(CC)C)C",26.2185555820708,25.4461972527958
"[O-][N+](=O)c1ccc(o1)C(=O)OC",9.31709385945581,-40.056870229725
"ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl",7.06160340594128,-10.0246204048777
"Nc1nccs1",35.2474589284371,-10.4279176470604
"O=NN(Cc1ccc(cc1)F)C",1.10349782490153,-37.113753940208
"Clc1c(Cl)cccc1Cl",-60.6460840290309,10.3216817666816
"N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O",21.3534404119283,-3.69183313397488
"OCCOc1ccccc1",5.03910698886537,-39.6925450086249
"CC(OC(=O)COc1ccc(cc1Cl)Cl)C",0.360681925141551,-12.7510137177523
"CCCCCCOC(=O)c1ccccc1",-11.0174602213413,-7.37079903415352
"COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl",-4.09997802454131,7.40196290768874
"COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl",-4.09997799151908,7.40196302153366
"Nc1cc(Cl)c(c(c1)Cl)N",17.7535750371831,-16.2293305077355
"CNC(=O)/C=C(/OP(=O)(OC)OC)\C",-7.67677389210088,-20.6531823671265
"COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O",20.2632618884814,29.8838280588904
"Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1",-20.8247203374932,28.2658771377769
"CC1=CC(=O)c2c(C1=O)cccc2O",-11.8289589799012,-23.175428529025
"CCOC(=O)CC(=O)CCl",6.94848058359421,-42.4775399542958
"N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC",-4.28608603042804,17.1027299936209
"C=CC1CC2CC1C=C2",23.3833395787476,-37.8704095598891
"O=NN(c1ccccc1)O",22.837967053262,-25.2369189715852
"CNCCS(=O)(=O)O",29.4669969665462,-28.1258599431669
"CCOc1ccc(cc1)N",3.67550223571694,-39.245509641184
"n1sc2c(c1)cc(cc2)OC[C@H]1CO1",-3.9621538629288,-25.6614085225835
"CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC",14.8797650016645,15.1548365578762
"NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N",-19.1038211935731,-22.81909651256
"C[C@H](c1ccccc1)O",18.0638507457714,-33.7903353698648
"CC[C@]1(OCCc2c1[nH]c1c2cc(cc1CC)O)CC(=O)O",0.607195905835437,38.5039626872446
"O=C(n1cncc1)n1cncc1",-23.6044850701116,45.0398245138141
"O/N=C/C=N/O",37.5232746689086,-10.4861868591221
"Clc1ccc2c(c1)nc([nH]2)N",14.1578048990859,-24.0388042560307
"O=C1N(C)CCCN1C",-60.6417221689454,10.3266046124023
"BrCc1ccc2c3c1-c1ccccc1-c3ccc2",-33.0636184047752,7.13367510063226
"Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl",7.62017396870014,24.4155344598268
"[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",0.434656860036822,17.8308246699128
"O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O",11.1700098613057,6.55579717205787
"OCCOCCOCC",-39.2586652002605,-37.6816297773961
"O=Nc1ccc(cc1)Nc1ccccc1",-3.52838173523881,-17.8698068808625
"O=C/C=C/c1ccccc1[N+](=O)[O-]",3.45308992829025,-33.8940780701441
"COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1",-7.68361529764913,23.8680332236084
"OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C",40.2885966393581,24.3745633626541
"COc1cccc2c1nc(s2)N",4.25029110379954,-32.0272557011393
"Clc1cccc(n1)Cl",53.0338410390152,-1.12051409486253
"NCC(C)C",35.2202810862355,-25.9588195637459
"Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3",-24.2414554805709,23.4853425494211
"Cc1c(N)ccc(c1C)N",9.89023203279715,-35.3036644699054
"O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2",-20.9579469727035,24.2783538904597
"COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1",-5.70625973847734,33.0677068873101
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"OC(=O)COc1ccc(cc1C)Cl",0.30354597992097,-32.1711331348302
"[O-][N+](=O)c1cccc2c1ccc1c2cccc1",-25.6373570658661,-13.8841089731496
"ClCC(CCl)Cl",-19.0931219357787,54.7736609266755
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"OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C",38.490479632405,25.3678337365062
"Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N",-18.9201511055736,-11.9209814301663
"COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl",7.61301307761233,-12.564741805313
"OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C",33.0306747649132,16.6260079734942
"COc1cc(F)ccc1[N+](=O)[O-]",13.8102760897765,-30.895778312731
"OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1",-12.8466768639339,5.99322239497162
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"CCC(=O)OCc1cccc(c1)[N+](=O)[O-]",-5.72589239911694,-18.6123912707531
"Nc1ccnc2c1cccc2",9.82571213718529,-28.0694880090973
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"CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",-47.1202065686307,5.36794843868761
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"S=C1NCCN1",34.6307050257815,-14.2157349606669
"ONc1cccc(c1C)C",10.2594352914905,-35.1584451364196
"Clc1cc(Cl)c(cc1O)Cl",39.2811487897384,0.145503035939935
"Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1",-10.0938282084377,33.7254078871234
"O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1",-18.3997970113528,24.8539675437843
"COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C",-21.7156779965526,10.4501178807749
"CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C",-8.71084505097345,5.42161299600564
"Nc1ccccc1C(F)(F)F",16.7753566377412,-28.5850213887873
"Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-]",-33.0164332077983,3.29145374670152
"Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4",-20.7759330786498,28.3230616291868
"N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N",8.91850690176306,-38.7353261823119
"COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O",-8.15641300266607,27.3422760989258
"ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl",-4.35087303476524,7.86540573426798
"COc1cc(N)ccc1NC(=O)C",-13.1934619706811,-30.4857333587909
"OCc1ccc(cc1)OC(=O)C",0.824154228627118,-35.2191441926033
"[N-]=[N+]=NC[C@@H](CO)O",33.7427966600878,-23.5142337673432
"Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N",-35.7098129185423,26.1655471358835
"O=C1N(SC2CCCCC2)C(=O)c2c1cccc2",-7.728328706338,2.67915555631375
"COc1ccccc1CC1CO1",-7.830518140885,-34.9951863180812
"Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N",-9.08155285470587,12.6392519401111
"COc1ccc(cc1)Nc1ccc(cc1)OC",-35.6785638158331,26.1050511675976
"CCCCN(C[C@@H](CC)O)N=O",-14.1798205141689,-43.5104826889173
"O=C/C=C/C=C/C=O",35.7458045808608,-21.2545265376069
"OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O",-10.9884738361257,27.6706527836896
"Cc1cccnc1",31.1562862622204,-18.6585050331182
"OCCN(CC)CC",-2.99988461758327,-45.7703614354247
"O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",-33.1275724708293,4.51689400479613
"COc1c(N)cc(c(c1C)N)C",-19.7416353895244,-29.9763234207546
"OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O",-17.6841460373179,-1.05579449033316
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2",1.66108799233443,22.5447477890426
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-]",7.92761747441009,24.7390127099299
"CCCCCc1cc(O)cc(c1)O",-21.2438472877948,-24.7436914649487
"O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C",-1.23659744395378,43.7629574807761
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3",10.4850496922534,30.5779463626789
"Nc1ccc2c(c1C(C)(C)C)cccc2",-26.6436406520047,-5.46829631106014
"CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",-3.12395401507993,22.038972428121
"CCC(=O)C=C",-19.1258571719107,55.5589289056895
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1",-26.6472822555886,-2.03712998034017
"Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C",-6.78757640332454,31.5176080972547
"Fc1cccnc1",33.6410021735153,-14.6807314006741
"OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2",0.697925443753397,27.3550616779655
"CON",4.0617438966499,63.235698451682
"O=Cc1ccc(cc1)C",22.3978055251211,-27.6686222750648
"BrC(C1=C(Cl)C(=O)OC1O)Br",22.4081630571048,-2.77296169030252
"N#[N+]c1ccc(cc1)[N+](=O)[O-]",20.6235544024649,-23.3603047910785
"C1Oc2c(O1)cc(cc2)C[C@@H]1CO1",-8.39483444249479,-31.1005383365213
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1",-27.3008031249629,-14.2424820893516
"CC(=O)c1ccncc1",24.3630160228012,-25.6627096715814
"CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC",5.02158334088505,31.1108779153503
"ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C",-4.90645857536142,0.142567286849394
"N1C2C1c1cccc3c1-c1c2cccc1C1C3N1",-47.0159126481839,7.53849737029938
"COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O",-8.06064903814779,27.4396765948266
"OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O",8.54124442230816,30.1867199265054
"O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-]",-2.86861246947822,-25.8122194523898
"CC(=O)NNc1ccccc1",2.11360382945688,-38.9753273181202
"Nc1cccc2c1nc1ccccc1n2",-18.3722334237541,-20.4438789531729
"C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C",22.354405997605,27.8921319094575
"COC(=O)C1=C(CC)C(OC1=O)C",-12.8263645625145,-29.5664451290803
"Clc1cccc2c1cccn2",12.5974305610306,-24.1464071976609
"O=NN(CC(=O)C)C[C@H](O)C",38.0868711421679,0.432805271602697
"CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC",17.9629204027375,27.8791922149217
"O=C1c2cccc3c2c2c4c1cccc4ccc2cc3",-55.123393282695,4.22198634265865
"Cc1cccc(c1)N",52.989144719041,-1.38459275590508
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO",3.30073389290458,17.039786247197
"O=NN1CCC(=O)NC1=O",22.9341098591423,-20.5891649010117
"O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1",-18.1928821409207,22.5050373147176
"FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F",21.8467524026766,-3.003884469524
"CCCCN(CC[C@H](O)C)N=O",-14.0946601992679,-43.5097097746626
"Cc1ccc2c(c1)cc1c(c2)cccc1",-22.3066790152205,-17.3540595481264
"CC(=O)c1cccc(c1)[N+](=O)[O-]",37.3685867646025,0.571709520940515
"C=C[Si](Cl)(Cl)C",29.0256802715421,-14.0839930247139
"O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C",-21.9699695210028,-35.8819049833831
"OCc1c2ccccc2c(c2c1cccc2)C",-55.62083201074,4.58197114425402
"c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1",-24.5144577990274,23.1287811769266
"Cc1cccc2c1cc1ccccc1c2",-23.0176399346797,-16.8117049588592
"BrCc1ccccc1[N+](=O)[O-]",20.6182908399448,-7.81368168365186
"OCC(C(c1ccccc1)N=N#N)O",-17.1757566238543,-30.2544217133761
"CCOCC",6.01255620909215,61.9405530364614
"O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-]",-3.28001577025849,-6.0906876647128
"[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1",-13.3927129413928,-9.8978902562555
"ClC(=O)c1ccccc1C",16.8236155618308,-27.6378279452614
"OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-13.1145888175208,34.2355598858993
"CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N",-15.2261665587194,6.32513552836629
"CCCON(C(=O)c1ccccc1)OC(=O)C",-0.208122412097393,3.99409795180205
"OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl",19.2957757825971,0.529276814840379
"CC(=O)c1ccccc1",21.8689051937985,-29.3230230026451
"CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2",-13.3692911607806,24.9090485678908
"CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C",38.5753242757866,10.0756882257079
"CCCOc1cc(c(cc1N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C)OC)c1cc(OCCC)c(cc1OC)N/N=C(/C(=O)Nc1ccc(cc1)[N+](=O)[O-])\C(=O)C",36.3003988126938,10.6523447365729
"COc1ccc(cc1)CCC1OC1",-14.9004217799815,-31.6161523209539
"[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O",11.4356139110662,-19.5044428153642
"OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N",-14.4454649353617,-30.6710992922137
"Oc1nsc2c1cccc2",19.7233147393582,-20.8897395078468
"O=c1ccc2c(o1)c1ccoc1cc2",3.18290125693154,-25.3961304948681
"COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O",-12.0430370637097,6.7564654575914
"ON(c1ccc(cc1)Cl)C(=O)C",2.39762616538885,-34.4783068453296
"OC(C1CO1)CO",33.2659782320864,-22.3580310883627
"Oc1ccc(cc1)O",29.7058633919136,-18.6813277068085
"CCN=NO",6.20913710064616,62.278867482497
"CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N",25.7173700265138,20.9834681125381
"O1C2C1C1N=NC2C2C1O2",-47.1149735443477,5.37689083402922
"CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C",-14.4819273736942,6.72834823747873
"Fc1ccc(cc1)C1OC1C(=O)c1ccccc1",-3.35036961821716,-7.26533736365848
"CC(=O)Nc1ccccc1",6.45226182272075,-39.6692792758124
"CCCCN(CCCC)CCO",-55.8779973563438,-5.92058711074221
"Cc1ccc2c(c1)c(N)sn2",9.81587915681878,-30.2432833876154
"Cn1c(N)nc2c1c1cccnc1cc2",-20.7198670936395,-19.9545126054631
"Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O",-9.98648952319188,2.47371330244575
"O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O",-13.7511600972405,21.0495067203797
"COc1c2ccc(=O)oc2cc2c1cco2",-19.7177696503797,-16.250446701455
"Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",-26.1729499420064,19.7075455691702
"CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C",-37.6535382302155,22.6134505202299
"OC(=O)c1ccccc1O",21.8515543080929,-24.7089037649796
"CN(C(=O)NC)N=O",35.9182500983116,-22.6611170802226
"Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2",0.553895837722853,22.1371663574503
"C#CCNC(=NCCSCc1nc[nH]c1C)NC#N",-7.95040278088673,-2.23623135472605
"CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C",-36.8916028016954,-21.6321942502874
"N=C(Nc1ccccc1)Nc1ccccc1",-24.4340520184872,43.8869523862543
"CCOC(=O)CC(O)C",4.84837020768533,-44.5235933795073
"CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl",18.8768697462191,26.2530442736144
"C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C",19.7814915737629,48.9386824207786
"Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1",-10.9538120893062,-1.87396474115561
"O=C1C=CC(=O)c2c1c(O)ccc2O",-56.5521903693108,-6.54646330956359
"CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C",2.0067806937639,23.7874051743735
"C[C@@H]1C[C@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@@]2([C@H]1C=CC2=O)C)O[C@]3(C)O)C",1.7068266196698,45.4186532749322
"COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC",-16.4998722263683,6.17227253424264
"[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1",-16.059810628729,-19.946138787677
"O1C[C@@H]1[C@@H]1OC1",35.3529790359707,-14.9320392988989
"c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1",-25.4020579056986,-6.40317618791753
"CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl",2.87944642106993,31.6508753141824
"Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O",12.5776953611911,14.4822548210682
"COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O",-25.4133371697402,0.266295847623091
"CCCCCCCC/C=C/CCCCCCCC(=O)O",22.2530258896217,9.65425851931681
"CN(C(=S)SNCCNSC(=S)N(C)C)C",-1.22541774446074,2.11641352869221
"CCOC(=O)C1C(C1(C)C)C=C(C)C",-15.2547823210257,-4.18113842736467
"Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1",-25.7925720561642,6.48888065809159
"O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C",8.71648270290887,6.9890431230956
"Nc1ccc2c(c1)s[nH]c2=O",13.3610958740557,-23.9574624616921
"CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC",13.9463862645132,15.9368782009835
"Nc1ccc(cc1)Oc1ccc(c(c1)N)N",-5.62123334844448,-11.0031401456025
"OC(=O)[C@@H]1CSCN1",26.8863459177653,-19.2219704297601
"Cc1cnc2c(n1)cccc2",10.7775162834937,-28.8404935631543
"O=CN1c2cc(OC)c(cc2C23C1C(O)(C(=O)OC)C(OC(=O)C)C1(C3N(CC2)CC=C1)CC)C1(CC2CN(CCc3c1[nH]c1c3cccc1)CC(C2)(O)CC)C(=O)OC",43.0279875498241,6.04642063355292
"OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C",-15.4930043515675,20.611132121362
"COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O",-9.66613451547274,10.4762065763169
"Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C",-37.8030724496416,22.8052393118961
"C=CCCC1CO1",31.0816945190304,-28.7577209257168
"COc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-18.300454026579,15.3874384492266
"OCC1CCCO1",29.4036365528263,-34.237080915405
"CCN([N+](=NO)[O-])CC",17.7051860988423,-38.4747131627378
"Cc1ccc2c3c1ccc1c3c(c2=O)ccc1",-33.9598661345868,-3.41357693609755
"CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",-6.0531461025683,-3.13613827120714
"CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C",8.94314209000514,16.2421175667136
"CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C",-17.5383403812322,-12.1670182093752
"OCC12OOC2(C)c2c(O1)cccc2",-14.810493573092,-24.9465735879509
"O=C1NC(=O)C(=C1Cl)Cl",-39.6093848363845,-37.6140058821617
"C=CCc1ccc(cc1)O",4.66776115859673,-38.2694834400185
"CCOC(=O)C=C",35.6173927556321,-21.7455231677027
"ClC[C@@H](CBr)Br",-18.7724520293848,53.6962193330017
"CCN(C(=O)Cc1ccccc1)CC",-13.8957226590037,-7.09846075371434
"NC(=O)c1ccccc1C(=O)N",7.67034739945202,-32.9121331493674
"OCCO",38.5909152307871,-8.98309970174215
"O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-]",1.95995854046511,-7.78095938316354
"[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-]",-35.6953431925623,26.3935366665891
"Fc1ccc2c(c1F)nccc2",12.4851366285606,-24.694063249702
"Clc1ccc2c(c1)c(N)sn2",16.0374633206536,-19.0972727544413
"Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1",-13.5357439489023,31.1704675966537
"O=c1nc[nH]c(=O)[nH]1",53.0258971738436,-1.14177248860958
"N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br",-4.90854497244871,7.22878736881702
"Cc1cccc(c1)C(=O)O",17.4958473046694,-31.4203204686595
"C/C=C/c1cc(OC)c(cc1OC)OC",-17.7876047487348,-4.92506991140273
"NN1C(=O)c2c(C1=O)cccc2",11.7664632734912,-25.1971189357983
"Nc1cc2nc3ccccc3nc2cc1N",-18.4760361268643,-18.2800294191802
"CC(CCNc1snc2c1cccc2)C",-8.9968777098747,-8.68485416588568
"Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2",-14.6922089209645,28.2825773359463
"OC(=O)c1ccc(c(c1)N)C",11.2042760162718,-33.9663594929086
"COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1",-8.19317677442772,26.6941836382537
"CCCCN(C[C@@H](CCO)O)N=O",-14.6828519488366,-43.519046126283
"Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-]",-2.30988320664531,0.551764445484754
"O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C",2.07677411102808,41.434961148148
"c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4",-19.9326481965687,22.7746444993323
"COc1ccc(c(c1)C)N",11.3807036858013,-35.9826837836196
"[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2",-55.1232788960333,4.22191876347776
"OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2",-16.5022877218971,28.5748564996389
"Cc1ncc[nH]1",35.0686815670319,-15.2145236579145
"Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl",-4.01417299263551,7.69864699073709
"CCCCCN(N=O)CCCCC",36.6822099842011,0.673827748471661
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",-28.9173559837363,14.5751400033145
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"[O-][N+](=O)c1ccc2c(c1)CCN2",7.44019568357061,-29.0827852698341
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"O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-]",4.4156355871545,-15.7135932739055
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"[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-]",-25.219099777527,2.02673792080657
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"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl",7.75516439570606,24.4675792991181
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"[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C",1.61759332295333,-0.631241680843515
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"[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-]",-19.5198336043229,10.1268173219128
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"[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N",4.85670392376077,-18.6636196805737
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"[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F",9.02223386056393,-20.6871395641759
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"[O-][N+](=O)c1cccc2c1nccc2",6.54927820877029,-26.7629706539993
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"[O-][N+](=O)c1ccccc1Cl",22.0226269036323,-17.8513476635382
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"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]",-29.1443156210498,14.4294278319344
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"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1",-20.0117261071287,27.9738252407563
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"[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-]",3.62875099929025,-22.0075006335195
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"[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C",-8.24912353180309,6.63952366637735
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"C=CC=C",38.9080806365224,-8.78461574126719
"Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",6.52153486908732,-31.7928281970533
"C=CC(=O)NC(CC(=O)C)(C)C",-18.3028682407603,-32.9226732070641
"CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC",-3.13790651347729,13.178183567865
"CCOP(=O)(SCCN(C(C)C)C(C)C)C",8.58479350223697,6.6696333754276
"COc1cc(CNC(=O)C(Br)C)ccc1O",11.2564801966639,-5.1867353818781
"CN1CN(C)CSC1=S",15.5011782286886,-28.4364698859704
"CN1CN(C)CSC1=S",15.5011782248906,-28.4364695857894
"[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-]",-8.40208224343225,8.95980587381665
"OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl",-47.1199698916538,5.36625273711197
"C=CCN(CC=C)N=O",41.1647237145802,-0.308378941302426
"OCc1ccc(cc1)F",23.8933229711582,-26.0665077145187
"COc1cc(Cl)c(cc1Cl)OC",5.94949825954858,-20.4298750178416
"CN(CCN(C)C)C",-5.33336010803978,-45.2150587210644
"Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O",22.3183288272743,4.18526480571426
"NCC(=O)Nc1ccccc1",2.1707342949383,-38.842011941758
"O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3",-18.6432761962925,24.5582176816281
"N#Cc1cccc(c1)C#N",39.2773865198437,0.146397796447324
"c1ccc(cc1)Oc1ccccc1",-33.7365819837281,30.9842675114372
"[O-][N+](=O)c1ccc2c(c1)cc[nH]2",12.0552998515078,-27.1177110371699
"CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C",-1.27167607176996,9.94269428150415
"Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N",-14.2087334753579,-12.025093056368
"O=C=Nc1cccc(c1C)N=C=O",-56.2356269622598,-6.24993243922558
"OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-31.9199510350763,2.03511294834302
"ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3",-19.8542726617229,27.5053493291798
"c1ccc2c(c1)cc1c(c2)ccc2c1cccc2",-30.2794053053997,-0.253689227741807
"[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-]",-25.4673496770971,3.05049608087702
"OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO",11.5510002682128,11.5457236734888
"Cc1ccc(cc1)C(O)(C)C",-14.2560523860215,-34.5209891816087
"[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O",12.1119248182155,-19.5941632554757
"OC(=O)C(Cc1ccc(c(c1)O)O)(N)C",-23.2172856563386,-25.6393960127954
"ClCc1ccccn1",27.6539345722029,-18.4780897120938
"c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4",-26.1320820409404,19.4352883120872
"CC(=O)/C=C\c1ccccc1",2.15379340429325,-38.6817882798027
"CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]",-7.89401605453188,-0.143420166723319
"Clc1cccc(n1)C(Cl)(Cl)Cl",15.3302684743273,-15.5978331571231
"NC(=N)NC#N",37.5669551265294,-10.9017554539427
"OCCN(C)C",34.4816794788267,-26.4057126182156
"CCCCCOc1ccc(cc1)N=O",-7.74759023656566,-17.8923343838417
"ClCCNc1ccc(cc1)C",-5.33627979482881,-33.6424960033097
"Cc1ccccc1O",25.649135627725,-25.9327929274034
"BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br",-39.9306159033045,-18.4856122561775
"COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",-20.3390569418269,22.379218965501
"O=C1C=CC(=O)c2c1c(O)ccc2",6.4173100056769,-26.2332669402732
"O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-]",-26.113260625661,-15.1345602855632
"Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",6.7698793797242,25.4101915847807
"C[C@@H]1O[C@@H]1C",6.11361091663093,62.1303390557465
"ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl",-14.3970392896389,9.77738478767955
"C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O",-26.2830930143127,11.1495564764994
"Oc1ncc(c(n1)O)F",29.736304475184,-15.4595949166468
"CCCCSCCC(C(=O)O)N",-12.7657787693554,-43.1050234026169
"O=C1c2ccccc2C(=O)c2c1ccc(c2N)C",-29.5810224047667,-2.35883755397922
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O",-23.5941357447702,2.84793570098157
"O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1",-4.40176360520826,10.0799389826432
"CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC",32.4261213464927,15.5979122740825
"COC(=O)C1(OC1(CC)C(O)C)C(=O)N",-19.9385128552794,-5.42715381049398
"Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N",-37.7347762537096,-21.1706517480967
"Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",-24.6232693703964,-14.7155592735324
"OS(=O)(=O)c1cc2cc(c(c(c2c(c1N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)O)N)N=Nc1ccc(cc1)N=Nc1ccc(cc1N)N)S(=O)(=O)O",-57.7952003541013,-7.73828251947712
"OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]",-28.3891239721323,17.655689236712
"Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C",-26.4647580294379,5.57792535127773
"c1ccc(cc1)c1nc2c(o1)cccc2",-2.9574270993729,-17.5127470485952
"CC(ON(C(=O)c1ccccc1)OC(=O)C)C",-0.0810509103710525,4.07753495348763
"CC(c1cc(ccc1N)c1ccccc1)C",-13.8607062067004,2.03048841749652
"ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-19.4677822003211,28.9172189411379
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C",-20.1941367492175,13.6477268823688
"[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1",-24.355870358881,-14.6089649956211
"CCS",4.06174598758177,63.235712225041
"N#N=NCc1ccccc1",21.0103567115877,-29.3597957955718
"Cn1c2ccccc2c2c1cccc2",-55.2364248533316,25.5357191122986
"CC/C=C\C#N",36.3536171445071,-18.2700877410431
"O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2",-17.0193669185263,27.9945437516196
"COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C",11.3999436710401,31.1060498069032
"OCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-31.0819628366263,0.664021935103173
"COC(=O)CCCC(=O)OC",-33.4044748360894,33.4529166364301
"NC(=N)c1ccccc1",21.8925904597377,-29.3732499702318
"CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C",11.6652441329809,32.6668955924029
"BrN1C(=O)CCC1=O",-55.2396649086927,25.5239180975741
"S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4",28.725404068828,23.9733966464899
"CNC(=O)NO",-19.2470949884388,55.3947537660725
"Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-]",6.11025062410097,-31.6317535237074
"[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1",2.18650810679388,-34.7409634023127
"NCCS(=O)(=O)O",30.8841966087716,-16.6909674958683
"Nc1ccccc1S(=O)(=O)O",14.692199447697,-29.0825745714759
"[O-][n+]1ncc2c(c1)nccc2",19.6702878960629,-22.9055313963197
"Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1",-2.70391071887189,34.1233606693413
"Cc1ccc2c(c1)ccc1c2cc2ccccc2c1",-26.3759017685292,8.74169799102869
"CN(N)C",-14.8987875517496,56.6753581480387
"c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1",-17.7737721867655,22.5842689269322
"c1ccc2c(c1)cncc2",-60.3328690676402,10.5279545099291
"O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1",-7.94442343056126,-6.36770905523881
"CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC",27.0331907893348,26.488717336985
"Nc1cccc(c1)S(=O)(=O)O",14.5910545756526,-28.8817784893501
"[O-][N+](=O)c1ccc2c(c1)CC=C2",8.53764350141926,-27.8731058054507
"OC(=O)CCN=N#N",35.324934005993,-20.0819424428141
"Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2",29.6168024459702,15.3685475190876
"OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3",-19.9180827201087,18.030627682295
"OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C",13.7986309840723,13.7592691477649
"CCCCC(CCCC)(CCC)S",-45.0642617968178,5.80777039085877
"FC(c1ccccc1)(F)F",22.8266941109434,-21.8626217478714
"O=C(c1ccccc1N)OC1CCCCC1",-10.3510934375017,-5.27045254961728
"N#N=Nc1nc2c(n1C)c1ccccc1cc2",-23.2099749183544,-13.8956088965988
"NC1CC(C)(C)N(C(C1)(C)C)O",-56.6269898082498,5.44473302162019
"ON1C(=O)CCC1=O",-55.2397198216652,25.5239035458305
"CCOC(=O)CC(=O)C",6.69055394049082,-43.9415916529493
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",0.265848415450189,6.76680942066771
"C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C",-15.8848395852602,7.3177306991882
"c1ccc2c(c1)ccc1c2c2C=CCc2cc1",-31.5601657759334,-1.14729811856076
"[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-]",-11.2493882366242,-0.305737265706627
"Nc1ccc(cc1)c1ccccc1",-9.87590103904111,-26.9926212508451
"CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3",-13.9580094353179,25.3936340606513
"OC(c1ccccc1)CN=N#N",1.31144316899668,-36.665736940572
"CC(Br)C",-14.8978713295443,56.675356737758
"N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.92733976048581,-21.5774589770184
"OCCn1c(C)ncc1[N+](=O)[O-]",7.05952287906959,-33.5244596511205
"O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N",3.06211806329978,9.01462956912684
"NC(=O)N(c1ccccc1)c1ccccc1",-57.066476802246,-7.00997095093683
"ONc1cccc2c1cccc2",4.5553205523445,-27.6263222856806
"OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1",-7.18760734389661,30.1418219290051
"C=CC(=O)OC[C@H]1CO1",30.3109004412378,-25.1719309968422
"O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-25.4257578243363,20.5657315725318
"CCCCCCc1ccc(cc1)c1ccc(cc1)C#N",4.58032876434469,5.52626895210753
"SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-8.85533628515626,16.3012074100744
"CC1=CC(C)(C)Nc2c1cccc2",-22.0035684192879,-28.4906038840764
"CCCCCCCCCCCCCC(=O)O",10.4527506107514,2.74575574664385
"C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C",1.39724095666968,42.2606331725537
"O=NN(C(=O)c1ccccc1)C",3.06724599910305,-36.4576232354166
"COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@@]1(O)CC)O[C@@H]1C[C@H](N)[C@H]([C@@H](O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O",34.9909605091721,14.0462034626295
"CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F",-7.03244736807079,23.6696698777658
"NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O",-20.3191916221479,2.5429070427489
"OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO",-1.37264121458502,17.8613343259587
"COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1",-8.3043623363217,26.6682058286541
"Cc1cccc2c1ccc1c2ccc2c1cccc2",-26.5923061638574,10.1233279978452
"Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N",-22.3393484749079,-6.7220718839376
"Oc1cccc2c1cccn2",12.4952833685596,-26.5524925740878
"Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-26.1011230384353,20.0964104739013
"CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C",4.69034934816209,14.8695909778952
"O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]",-33.769234333082,0.697686602566224
"OCc1ccc2-c1cc(ccc2C)C(=C)C",-23.8354785570672,-4.53425896308369
"C[C@@H]1CC[C@H](CC1)C(C)C",-23.7494448651346,-34.5475675601148
"O=C1C(=O)c2ccccc2-c2c1cccc2",-15.2983667031756,-20.0620705565138
"CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1",-21.1280542932832,15.6214097132995
"ONc1ccc(cc1C(C)(C)C)c1ccccc1",-13.1166567531595,14.243802552217
"O/N=C/c1ccccn1",28.6973907649853,-22.4728420174239
"ClCCCCN(COC(=O)C)N=O",-10.6380530319975,-41.773105130488
"COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3",-7.58904709215273,24.388216568052
"CNC(=O)Oc1cccc2c1cccc2",-6.34384826572303,-15.1631849260336
"CNC(=O)Oc1cccc2c1cccc2",-6.34438392468261,-15.1630333451327
"Nc1cc(C)c(c(c1)[N+](=O)[O-])N",8.52733194535397,-34.4226731276932
"ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-20.0654631049322,27.1709606667025
"CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-]",-4.64340283069139,4.02882642455782
"BrC(C(Br)Br)Br",24.1732985683519,-3.73732597686781
"Nc1cccc2c1ccc1c2cccc1",-23.0117881025081,-17.729840399616
"CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O",6.63600394299852,33.7936878995135
"Cc1ccccc1",30.3913013464163,-19.3435476511821
"COc1nncc2c1cccn2",9.05289577055535,-31.1435603784836
"OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N",-1.20420203134138,-1.11290327245784
"[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1",-18.3341464937964,28.7327516375666
"COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C(=O)OC)/C)\C)/C)/C",14.2206755969917,21.2207392911916
"O=Nc1n(C)cnc1c1ccccc1",-10.2257235807162,-27.8642766346142
"c1ccc2c(c1)c1ccc3c(c1cc2)cccn3",-30.7327454760488,-0.565116868504563
"C1C2SCC=CN2C1=O",-55.2385724302796,25.5277502030697
"CSCCC=O",35.6253878902853,-19.7933484916529
"OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O",-25.5748540405811,42.3326524252863
"[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1",-24.4842525563989,-15.4075088390275
"[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C",-3.22501341934308,-24.4604281417436
"COc1cccc2c1C(=O)c1c(C2=O)cccc1",-29.8210237451044,-2.73708930341464
"CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C",-48.2289842416186,4.15287782610948
"CCCCCCNCCCCCC",-33.2015252955173,30.5945606331865
"O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2",-22.7419345602529,-36.3862496089476
"ClC(=C)C=O",35.3326696942427,-8.05516861873115
"[O-][N+](=O)c1c2ccccc2cc2c1cccc2",-55.6207959348149,4.5819983274884
"CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C",7.10045006365855,8.00945871099316
"N#CC1=C(SCCS1)C#N",20.1120025178893,-16.7711809787295
"BrC(C=O)CBr",-18.7778414793244,53.708848091171
"[O-][N+](=O)c1ccc(c(c1)O)N",18.0065036230794,-28.0504474339933
"Cc1ccc(o1)C=O",29.808603927577,-20.1784411923007
"O=CN(N=O)C",-19.3551087826179,55.2502967419282
"OCC(C(CO)O)O",29.5988522500738,-31.9305925087862
"c1ccc(cc1)NN=Nc1ccccc1",-34.1380118039006,28.1337423103271
"Clc1ccc(cn1)Cl",28.466125699386,-13.9809921663882
"OC(=O)C1=CC(N(C1(C)C)O)(C)C",-24.7335059387128,-35.5202861168683
"CC(CN(CC(C)C)N)C",-22.8827791089548,46.0689325245425
"Cc1cc(C)c2c(n1)cc(c(c2)C)N",-21.5218393885597,-26.9146818081087
"N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-]",8.5653720476534,29.3606555810352
"Cc1ccc(c(c1)[N+](=O)[O-])C",11.1679091711363,-33.7393820208811
"O=C1C=CC(=O)C=C1c1ccccc1",-10.3995302115672,-27.0488930090268
"O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C",10.6033944381024,16.890569173676
"CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-]",3.17819960082606,-14.7376524814032
"CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC",-6.62591326690839,20.3845406810081
"CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC",-6.62587679572581,20.3845385698078
"OC(=O)c1ccco1",32.616504739863,-15.5451823774784
"[O-][N+](=O)OOC(=O)C",38.6216939938269,-18.8363699430144
"Cc1ccccc1N=Nc1c(O)ccc2c1cccc2",-7.60981175572338,5.49280248738919
"OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl",5.70007745814702,20.7897913072631
"CCOC(=O)CC(C)C",-3.92547541334041,-42.2401913329478
"COc1nsc2c1cc(N)cc2",4.42141331855318,-31.7911250128342
"O=NN(C(=N)N[N+](=O)[O-])C",28.5681049931168,-27.0459974896292
"O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-]",-6.04800550221173,-2.24199297397467
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1",-20.2420297826042,17.9631571534284
"OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2",-14.4862962782441,21.6671961160371
"Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4",-24.8240657400139,17.1883478266487
"Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1",-24.9238960820106,17.1696199261822
"Br[C@H](CBr)COC(=O)C=C",21.1543359323439,-4.79925851659522
"CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-10.6578556271342,4.85461253996909
"Oc1ccccc1Cl",28.455999682261,-16.9121935929459
"Nc1cc2ccccc2c2c1cccc2",-23.2712722704494,-17.7397243106962
"[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-]",-19.5941801673951,10.4649847372013
"OCCN(N=O)CCO",41.1648686875695,-0.308417166179937
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-]",0.711941526380761,-8.10733508553965
"C=CC(=O)OCCN(C)C",-3.99176882408665,-42.1427877210949
"ClCCNCCCl",-42.5705708526049,-8.37320109170205
"O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O",3.66558603938186,-10.7902784907549
"COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3",1.21220778414131,33.8912169896333
"Fc1ccc(c2c1ccc1c2cccn1)F",-14.8780068546574,-20.7082317839014
"COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1",2.3262042975331,22.7290585281214
"Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2",-4.76348771572833,8.66261633803058
"C1OCCO1",37.2456547527703,-10.1109830288721
"CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C",-48.5931389201832,3.50249975130681
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C",17.458686213654,31.0652856145104
"BrCC(CBr)Br",-18.7599212464457,53.6694988817649
"[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3",-16.4968505159979,-19.6177074459377
"CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O",11.4910108990178,4.0929086783231
"CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",2.98515284517389,-15.1557937676238
"CC(=O)Nc1ccnc2c1cccc2",-12.1712452072851,-27.4795720782977
"CNP(=S)(N1CC1)N1CC1",-55.2309861826354,-5.31794248651579
"BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3",-12.5734470120014,35.242602798575
"ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl",-14.3532150452917,9.83060734514573
"Nc1ccc2c(c1)nc1c(n2)c(N)ccc1",-18.6092687122921,-18.2992279020519
"CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2",35.8712073506534,12.8562216498711
"CCCCN(CCCO)N=O",38.0813448651636,0.434368315421258
"[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O",6.62677255422637,-22.7177462739455
"CC(Br)Br",-14.8987799323709,56.6753294858378
"BrCCOC(=O)C=C",23.2530538615282,-7.72037935924604
"Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-]",6.96082382727692,-8.86211011004578
"OCCCCO",34.2621624857665,-24.037050956427
"Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N",-17.3106697630003,5.23087837830072
"COP(=S)(OC)Cl",55.1406380515368,-1.50584837703606
"O=C(c1ccc(cc1)Cl)NCOC(=O)C",-4.52225991983731,-24.8419042202894
"[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-]",-10.8242204481008,-0.243679018881058
"COc1cccc(c1O)C=O",-55.4566255492645,-5.52417474935996
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2",-16.1118223116163,-19.9546496612567
"OCCc1c[nH]c2c1cccc2CC",-21.6607816400592,-27.0791193353608
"CC12OOC2(C)c2c(O1)cccc2",-14.8703240163654,-25.1813387191212
"COC(=O)c1ccccc1N",5.48489771458883,-37.0113314197655
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1",-19.9251196475983,28.1189200122554
"O=Cc1ccc(cc1)[N+](=O)[O-]",19.1955721583235,-23.9604677820051
"Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1",4.70253817934031,1.28696992970653
"CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O",7.08902744071985,33.6317792134325
"N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C",-10.9783826617508,-8.85572523545942
"ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl",-22.9906869154016,4.07808989021914
"BrC(C1=C(Br)C(=O)OC1O)Br",22.288952570154,-2.43833037224171
"CC(=O)Nc1cccc(c1C(=O)O)N",-12.6018236730524,-28.8446241419509
"OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2",-15.6382214219236,-0.514903823851922
"CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O",29.0357935716161,22.544405941395
"C/C=C\C=O",6.20757372891994,62.2787254040007
"OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3",-11.2372782986264,34.2661442962742
"OC(=O)/C=C/c1ccc(c(c1)O)O",1.06546399071567,-33.7869258600889
"Fc1cnc2c(c1)c(F)ccc2",12.5794917703309,-24.6873150932798
"N#CCCC(=O)CCc1ccc(cc1)C(=O)O",-6.8815845057076,-8.8122806375451
"CCCCCl",6.05106628551143,62.0572637951388
"NNCCO",6.10867652191953,62.1222099602451
"COc1cc(cc(c1O)OC)C(=O)C",-16.2194717180252,-27.799183762035
"N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-3.38521843419328,-6.73341724857111
"ClC(C[C@@H]1OC1)(Cl)Cl",23.6830827098684,-14.5183673971225
"CC(=O)OC=C",38.122947439279,-18.2188823335252
"OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O",15.6432651417762,17.5441393561027
"C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1",-56.0012366257191,21.9501402399514
"[O-][N+](=O)c1cccc(c1N)C",11.5573470663024,-33.2828361588731
"ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl",17.5303697926111,0.171848672661685
"C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C",36.5888127218586,0.68729485495855
"CCCN(CCCC(=O)O)N=O",-10.0659966354306,-42.8883688539306
"OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C",-14.2798098140378,21.6745910294785
"CCCCO",5.99619985562518,61.9231085546159
"ICCc1ccccc1",20.986054812422,-4.11901314698542
"O=NN(C(=O)O/N=C(\SC)/C)C",2.52668560169437,-41.4418980572924
"O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl",7.95895061468268,24.5576390415331
"ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl",12.0412696580269,-10.6843348316678
"CCCCCCCCSCN1C=CN(C1)C",9.13767855004099,2.15569581566954
"O1C2C1c1cccc3c1-c1c2cccc1C1C3O1",-47.0158613000397,7.53855992370054
"O=S1(=O)CC=CC1",31.1951887355042,-15.3098236617949
"CCCCCCC=C",-4.95391520834206,-43.4393031627727
"CCCCC1CO1",30.5217896066571,-30.4978862168707
"S=P(N1CC1)(N1CC1)N1CC1",38.092080424493,0.431724967748722
"Fc1c(F)c(F)c(c(c1F)Cl)F",18.9193813407281,-13.6534652856726
"CNP(=O)(N(C)C)N(C)C",-55.2215027339585,-5.31662346196396
"Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br",20.451176816499,2.32893061003021
"CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3",-8.83826132502353,13.7332992679068
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-]",-36.5141032381715,25.3438981993234
"CN(CCN(c1ccccn1)Cc1cccs1)C",5.34308645496163,8.59644934264066
"O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl",12.0586348590427,-15.3194126957325
"[O-][N+](=O)c1cc2ccccc2c2c1cccc2",-25.7789905906007,-13.5695503461503
"Oc1ccc(c2c1c(O)c1ccccc1c2O)O",-29.8914227656657,-2.99414608292045
"C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O",13.8005750248957,12.3901254467402
"OC(=O)c1cccc(c1)[N+](=O)[O-]",37.3725011014842,0.5713086526784
"Clc1ccc(cc1N)C(F)(F)F",12.1008980685263,-21.0391287540695
"c1cnc2c(c1)C1OC1CC2",8.95869924420781,-26.9964515030898
"CCCCOC(=O)/C=C\C(=O)OCCCC",-10.9497738956535,-7.21951106687207
"CCCCN(CCCC(=O)O)N=O",-13.4741843219228,-43.1851816579904
"Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N",-1.4544750113414,-3.47601009247141
"C1CCC2(CO1)CO2",27.6159845575228,-35.7058047480304
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C",-14.4094025507356,21.8794646117936
"CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N",-37.3748592121552,23.3806400713032
"CC([N+](=O)[O-])(C)C",35.4637351045281,-27.5654890069021
"CCCCCCCCCC=C",-33.4096201820536,33.4478688703368
"CCC[C@H](C[C@@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](C[C@@H](CCCC[C@@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C",38.5337118738851,10.1477662646003
"[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-]",-12.9788821157487,-20.553374124484
"CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C",13.7876757024241,22.8281781952889
"OCC(CBr)(CBr)CBr",41.1944565089541,-0.3167550393875
"Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C",-24.4083682287885,11.158742203976
"[O-][n+]1ncc2c(c1)ccnc2",19.6303730163588,-22.9714302979048
"COc1ccc(cc1)N=O",21.3193239056828,-29.7215649777481
"CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC",3.14565785581672,9.90910473207145
"N#CCCCCC#N",30.9171090412289,-28.4158691106034
"COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",13.4786464464877,-11.61694889943
"ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",-1.42654639125063,-3.52791300847869
"COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.33860167097661,-22.6657142823526
"COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-]",-25.7193850418859,-12.840680957853
"[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-]",4.22995447749991,-25.7436885861687
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C",10.9241622453864,19.6116659381886
"CC(OC[C@@H]1OC1)C",5.93963329782285,-45.6498643193734
"Cc1ccccc1Cl",25.8503174847715,-19.9783766810494
"O=C1OC2=CCO[C@H](C2=C1)O",15.072179570182,-26.0629904120124
"O=C=Nc1ccc(cc1)N=C=O",18.7304509838066,-24.2314982991616
"COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC",-4.02200063001152,3.2829144366639
"CCCCOCCOCCOCCCC",-33.9092038328826,27.7006700951622
"C=Cc1ccccn1",28.6270887238193,-21.8724548933428
"CN(CCOC(=O)C(=C)C)C",-9.55741398192811,-41.744900884156
"ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl",0.624894615351877,17.0086218137697
"COc1cccc2c1C1(C)OOC1(O2)C",-22.1663379667873,-15.9238818139093
"Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N",-22.3342424282148,-6.55730323230316
"Cc1ccc2c3c1ccc1c3c(C2)ccc1",-33.7080048329098,-2.8847037548676
"Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N",-17.4553244062306,5.26259894277251
"Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",-24.4221265275375,23.1089497856717
"CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C",3.84725441431672,14.9195399084497
"N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1",-10.9070995945213,-2.01235808110188
"Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",1.95833271067545,-12.2287203234523
"Br/C(=C\c1ccccc1)/[N+](=O)[O-]",20.0039108016073,-7.55955374900078
"CC(Cl)C",-14.8988148912968,56.6752587368966
"CCO",4.06174534350984,63.2357300607205
"O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1",-9.40241167869505,1.49589499184522
"OC(=O)C[C@@H](C(=O)O)C",28.0997471395648,-28.5988772713766
"OC[C@@H]1SCCN1N=O",-39.4174248590043,-37.6490251918842
"OCCNC(=O)C(O)C",5.63643220608972,-44.9342307275785
"Cc1cc2c(c3c1cccc3)ccc1c2cccc1",-25.7339653208202,10.7937612977233
"O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl",0.766456627001535,19.6746611298378
"OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O",-16.7261343604154,28.4050879543606
"Cc1c(C)c2nccnc2c2c1n(C)c(n2)N",-24.6679256167897,-5.60763911324047
"CC(=O)OCCOCCOCCOC(=O)C",-9.17670277991245,-12.3940109230194
"CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C",18.7814683944479,17.227257583605
"Oc1ccc(cc1O)C(C)(C)C",-18.9648120642699,-33.2953828137362
"Clc1ccc2c(c1)cccc2",11.167922539859,-25.0568340223868
"CCCCCC(=O)OCC",-8.34718951647931,-42.4929919502572
"OCC(C)C",35.5955398773591,-25.667829480326
"OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N",0.927773584664304,-6.19226102744447
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl",-23.8669674533654,-0.511788951918716
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC",-7.31660493285678,-12.4655967446887
"O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",-1.26440597896691,-3.72326414069213
"c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3",-11.596867128224,34.3339201203659
"COS(=O)(=O)C(F)(F)F",27.930027861939,-12.7686164246063
"NNC(=O)c1ccncc1",21.2412455602528,-29.7946283716744
"CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-9.52386783062592,22.3335889340664
"COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl",-6.729275499792,26.2263261849925
"c1ccc2c(n1)c1ccc3c(c1cc2)cccn3",-30.6311743542573,-1.26480274884533
"CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1ccc(c3c1cc(cc3)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O",30.5460538344784,13.7358202643846
"C[C@H](C(=O)NCC(=O)O)S",8.36311242887064,-42.6751875146568
"COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C",35.8599437942732,13.7370819430699
"OC(=O)Cc1ccccc1[N+](=O)[O-]",6.06141055508455,-32.1090750624257
"OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C",-57.7463210716688,-7.67924766081543
"CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC",21.2305998454107,28.8239666806734
"COS(=O)(=O)C",34.7082714527302,-12.63751091357
"Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",26.3150473821798,18.6115695650009
"[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3",-21.3415043079038,14.4304798306371
"OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1",35.8856870651475,10.4715668351561
"FC(C(F)(F)F)Cl",32.6233263311849,-8.76265980001085
"CCCCCCCCCCCCOS(=O)(=O)O",10.2494087921812,2.66130402178587
"C[C@@H]1CCC(=C(C)C)C(=O)C1",-20.0847472554272,-34.1816164544902
"CC(=O)c1cccc2c1OC1(C2(C)OO1)C",-24.36076446348,-9.80526640673353
"BrCc1c2ccccc2cc2c1c1ccccc1cc2",-21.2366782194674,20.2474150640925
"CCC(Nc1snc2c1cccc2)C",-8.48023393699269,-15.084633817421
"OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C",-22.7604644304122,-5.36563618928093
"NC(=O)Nc1ccc(cc1)C",2.32249066142452,-37.3226504483442
"CC(=O)OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C",32.913716560601,15.7290609827104
"ClCCC(=O)N(c1snc2c1cccc2)C",-17.2271609956187,-12.963023016986
"CNC(=O)[C@H](SCCSP(=O)(OC)OC)C",-9.54356202668444,-4.17616594083652
"NC(=O)Nc1cccc2c1nccc2",-10.8833916244104,-27.511283874369
"c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1",-12.310686378918,33.2333991000718
"OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3",-15.4673526447236,29.0632718596766
"CC1CCCO1",30.4516848092472,-34.263545251084
"O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2",5.03672718461185,-10.8918090328044
"NC(=O)N",-14.8987858830223,56.6753763644795
"Oc1ccc(cc1)[N+](=O)[O-]",24.4009086431209,-20.7117113389919
"C[C@H]1CC(=O)O1",-56.0728788289559,21.6610721786339
"CSCCC(C(=O)O)N",9.25232166312843,-44.6768337466811
"O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-]",-33.7218426080935,4.5016516368686
"ONc1nc2c(n1C)ccc1c2nc(C)cn1",-20.5394866050552,-11.6303512888356
"ClC(C(=CC(=O)O)C(Cl)Cl)Cl",15.0769597742174,-14.0373178510311
"O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl",6.34826502884511,-13.429573352451
"CC1(C)C2CCC3(C1C2)CO3",-22.7429344442787,-36.3553519724271
"Clc1cc(ccc1N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)N=Nc1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O",31.5671783854817,12.4206690746545
"Ic1ccc2c(c1)c(N)c1c(n2)cccc1",12.3829570911397,-3.409722797416
"O=NN(C(=O)N)CC(=O)O",28.492149337555,-27.0338097948399
"O[C@H]1O[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)C",0.775951949128388,45.1882190393351
"CCCCCC[N+](=O)[O-]",-3.8455137273761,-43.6732350912058
"CN(C(=O)OCC)N=O",30.445271161729,-26.2123377461592
"O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1",3.63080096651745,21.7018215534139
"COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C",-10.7377480040418,11.2494827316854
"CC(=O)OCC12OOC2(C)c2c(O1)cccc2",-20.4492035934818,-10.9348821170513
"CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C",14.9295765142192,18.3376959194704
"[O-][N+](=O)c1nccn1C",28.4000034448216,-19.9676465549123
"Fc1ccc(c(c1)[N+](=O)[O-])F",22.4343540546996,-19.117278098705
"CCCN=NC(OO)(C)C",-3.98411144225874,-41.7277325014974
"Fc1ccc2c(c1)nccc2",14.0626329769674,-26.0138491519051
"O=NN([C@@H](c1ccccc1)OC(=O)C)C",-15.5411184162154,-14.9406588615733
"O=C/C=C\c1ccco1",29.3715306922753,-23.3265251022385
"N[C@H](C(=O)O)CCC(=O)NNc1ccccc1",-10.2920669431389,-7.76097820632127
"Cc1cc(ccc1N)N=Nc1ccccc1C",-5.98268392966087,-6.84750615632549
"CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC",1.42556910462186,9.97314574655156
"C[n+]1c2ccccc2cc2c1cccc2",-56.721731427856,13.1105572346138
"Cc1cc(N)cc(c1)N",15.8219584195035,-37.224094122029
"N#CC(C(C#N)(C)C)(C)C",24.6209560566569,-39.737161827456
"Cc1ccc(c(c1)C)[N+](=O)[O-]",11.0367753335004,-34.092467669083
"CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C",-5.12805991948132,1.16028336836764
"CC(c1ccc(c(c1)O)C)C",-14.1585590997183,-34.4683865446678
"Oc1cccc2c1C(=O)c1ccccc1C2=O",-27.1573179845693,-14.4708319348135
"NCCNc1cccc2c1cccc2",-12.5192316235681,-15.0978112638628
"SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C",-25.3578555591014,-34.3707634634551
"CN(C[C@@H](Cl)C)C",-41.4400285439181,-8.36164209830423
"COc1cccc(c1)[N+](=O)[O-]",15.4772618995847,-31.6786438669779
"OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C",-11.767402301916,4.72514471065818
"CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC",1.48033596573705,9.87302232670823
"C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1",15.6679318384425,25.5735601208333
"COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",-45.0323893198056,5.81873626202561
"ClCC(=O)Nc1c(CC)cccc1CC",-18.3710218346042,-4.45838257717517
"NN(C(=O)C)C(=O)C",-21.8808945892867,47.544222359727
"Nc1ccc2c(n1)n1ccccc1n2",-9.71246284485053,-24.4368376355817
"OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O",8.07513110187949,29.8223841548554
"OCCN(c1ccc2c(c1)cccc2)CCO",-14.3857892680138,2.93558881208331
"O=C(c1ccccc1)c1ccccc1",-24.064349230863,44.3942289529153
"OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C",19.2608323226737,48.5765071018809
"O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O",-1.36930257322388,-10.6851336366502
"CC(=O)OO",38.3337108210479,-7.85632102923635
"COCCOCCOC",-39.2637964212936,-37.6802612370329
"Nc1ccc2c(n1)[nH]c1c2cccc1",-11.4914257598904,-24.2537618841946
"OC(=O)CCCC[C@H]1SSCC1",-5.55964428935604,-20.6583423966654
"Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2",-8.41688931003818,7.85250571915366
"SCCc1cnccn1",21.2618167712611,-29.4459547030735
"Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-]",-2.84809817843502,-24.5554723303139
"CNCC(=O)O",36.2303604749302,-17.6594479288326
"N/N=c/1\sc2c(n1C)cccc2",4.07717427147171,-29.8060866741989
"Oc1cccc2c1ccc1c2ccc2c1cccc2",-28.4916544126356,7.98440215224114
"OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C",38.2113483513352,25.515196896483
"OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O",-41.0681325849707,-19.3512399651137
"O=C/C=C/c1ccccc1Cl",7.56724463202523,-37.7510747148439
"CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C",40.6991392154849,24.2688525236571
"NC1CCCC(C1)N",52.9258938897883,-1.85535972731453
"c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3",-21.3192196087848,27.9440114358802
"CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-8.79870690056119,24.0196352608551
"CC(=C)[C@@H]1CC=C([C@H](C1)O)C",-20.4347035749842,-34.492732483943
"C=CCOC(=O)CC(C)C",-3.99910039857311,-41.8890936123557
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1",-7.47509171032045,4.15143722859388
"BrCc1ccc(cc1)[N+](=O)[O-]",20.7293549117387,-7.74444948748785
"[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1",-10.7689154254867,0.466186636553216
"Fc1ccc(cc1)/C=C/C(=O)c1ccccc1",-3.92260546132442,-10.5700483603395
"OC(=O)CCc1c[nH]c2c1cccc2",-12.5063042937937,-27.9903537088171
"OCc1ccnc2c1cccc2",4.53050717905563,-27.6357322559296
"O=CN(C(=O)N(C)C)C",15.6454130960167,-38.3453942058011
"ONc1ncnc2c1ncn2C",9.61767467003482,-31.3302012116832
"O=C1OC(=O)c2c1cccc2",-43.2154035115326,16.1809774937659
"N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-3.5117902599066,-7.05555836692761
"OCc1ccc2c3c1-c1ccccc1-c3ccc2",-31.5367040986805,1.93572084308933
"NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O",5.84892389564616,22.09336479448
"[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]",-22.3550611811811,10.8238914626704
"NC(C(=O)O)CSC(=O)NCCCl",-3.03478686722893,-27.8814619958798
"[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1",-24.7549656654794,-14.897800721117
"CCCCOCCOCCSC#N",-33.5481225151481,30.8597503765492
"c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",-54.8666964981002,26.8278244283593
"CCCCN",5.95642807006196,61.8121151739887
"[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-]",-28.6556756522387,13.9872453728195
"O(Cc1ccccc1)CC1OC1",-4.55779559516522,-30.2549038741033
"Nc1scc(n1)c1cccnc1",3.72607477620055,-32.9994530749503
"O=C(Cc1ccccc1)OCc1ccccc1",-5.71798817046418,-8.58234723280783
"O=NN(C(=O)Oc1ccc(c(c1C)C)C)C",-18.9441381447928,-7.38037541947927
"O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1",14.1859941081352,14.6387807682414
"[O-][N+](=O)c1ccc2c3c1cccc3C=C2",-12.1631906278468,-22.1128544781425
"ClCc1cccnc1",27.6264148657303,-18.39739590606
"N[C@@H]1C[C@H]1c1ccccc1",4.57651847102384,-38.149010526516
"Cc1cccc2c1ccc1c2cc2c(c1)cccc2",-26.4326791068362,9.30534266939018
"ClCc1ccccc1",25.8718804931918,-20.0844813063814
"FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F",-4.07154745761305,28.9472147706322
"O=CN(c1ccc(cc1)[N+](=O)[O-])O",5.59388037271668,-34.3850865201788
"COC(=O)C(Cl)C",36.6418219690127,-20.907791470344
"CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C",-1.29521945972044,25.4098488101774
"C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O",14.3463959137004,14.5729793188061
"CCN(CCCC(=O)O)N=O",-5.46073099046024,-42.6405081488707
"CC(=O)OCc1cccc(c1)[N+](=O)[O-]",-3.73733002138906,-28.599361897905
"OCCc1ccc(cc1)[N+](=O)[O-]",1.74652965163402,-36.242781648599
"NCC=C",38.8235220619497,-10.4986305320075
"CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-14.4247502576257,23.9214298667242
"COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4",6.38738268140322,36.1850476652577
"C[N+]1=CC=C(CC1)c1ccccc1",-20.0809540935169,-24.5173546887307
"Oc1cccc2c1nccc2",12.500931697914,-26.5744402744971
"O=NN(C(=O)C)C",33.9417735381003,-18.4171401403458
"c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1",-21.5398884496376,27.5275281908296
"Clc1ccc2c3c1ccc1c3c(cc2)ccc1",-34.1150460435678,-3.73119628216135
"CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C",8.56706605937774,9.20507127734303
"CCN(C(=O)c1cccc(c1)C)CC",-14.2394537893647,-7.03292198233379
"Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C",-4.11569037387136,11.6747180431056
"OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C",-15.3005846915255,16.7009516015812
"Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1",-26.3793457563659,8.74362203249521
"[O-][N+](=O)c1ccc(c(c1)Cl)Cl",19.1126904817156,-16.9263431766602
"Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2",-48.4336114978642,3.82635786308859
"OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4",7.02919696680606,31.6056043360931
"ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl",-19.0288803721671,3.0698489405783
"CCCCON(C(=O)c1ccccc1)OC(=O)C",0.377051370575496,4.98239642592096
"c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1",-56.0012267455485,21.9495425132367
"CC(OP(=O)(F)C)C",25.9020396011978,-30.9341273963152
"Cn1c(N)nc2c1cc1ccccc1n2",-18.9955219211683,-21.2442384835678
"CCCCCCc1ccc(cc1O)O",-12.7111005176935,-7.24363443139582
"CC(C(=O)O)N",36.4459464809364,-16.1032728815564
"Cc1c2ccc3c(c2cc2c1cccc2)cccc3",-25.9189612022585,10.595777053943
"ClCc1ccc(cc1)Br",22.1607777395775,-8.10736091903192
"BrCCBr",25.4160480512714,-5.88131409426311
"ClC(=O)c1ccccc1",24.1375188445264,-18.9676997721475
"CCCCOC(=O)c1ccc(cc1)N",-7.49425455094851,-17.7028395957063
"OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1",-16.9740655080509,24.6319938964287
"Clc1cc([N+](=O)[O-])c(cc1Cl)Cl",16.2283158646352,-13.6691971100498
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",-11.8588414577405,3.47694518335316
"OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl",-18.2867080548232,2.7136356312503
"Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O",-10.6929152130554,9.84253394127129
"ONc1nc2[nH]c3c(c2cc1C)cccc3",-22.4245202884205,-14.3894282419273
"O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1",-39.2326033426098,-20.1589916570428
"ClCCCC(=O)N(c1snc2c1cccc2)C",-9.54404561361685,-1.22568107248905
"OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3",-13.5220674206615,32.7102091763017
"CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C",-1.34578118895748,24.2870267170659
"Clc1c(Cl)ccc(c1Cl)Cl",18.371232187501,-13.2530256673905
"Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F",7.04226794303922,28.9731415866202
"CCSCSP(=S)(OCC)OCC",-11.2635581115181,-12.757650725057
"COC(CC(=O)C)(C)C",-3.0148778465496,-45.8321725603466
"N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl",27.933770069616,19.2032036367679
"c1ccc(cc1)c1ccccc1c1ccccc1",-15.4111644837331,7.56963667985204
"OC(=O)c1cccc(c1Cl)Cl",18.3269924060109,-16.3710454338659
"N#CCc1ccc(cc1)Cl",19.0159229892491,-23.8162329598497
"C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C",-25.1795879772803,42.9040272023146
"NN(Cc1ccccc1)Cc1ccccc1",-24.4395341502789,43.8751483434427
"O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C",1.37809224896893,14.7440878783596
"O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-]",10.7143886783679,-20.0189229969841
"Oc1nc2c(o1)cccc2",23.6722153683943,-21.543523068965
"O=C(C(=C)C)OCCOCCOC(=O)C(=C)C",-35.650964389709,26.0990802495032
"OC(=O)C(CSC(=C(Cl)Cl)Cl)N",9.2331397913491,-15.9064413824143
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-]",-3.78861865963952,34.9790551310423
"NC(=S)Nc1cccc2c1cccc2",-12.9420864336315,-26.9029905658425
"OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O",42.2100513765419,6.0765677596944
"CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C",-0.791340178000629,-14.3101286224768
"CCCCCCCCC=C",-13.2292597214471,-43.7610704806011
"Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",-3.18378134857297,21.6368636045698
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"COc1ccc(cc1)CN(N=O)C",-8.50431955660688,-32.4520807208151
"CCc1nccc(c1)C(=S)N",0.415127240005033,-35.7535291820447
"[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]",-1.66280798308182,-11.6705699890689
"C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C",18.9566966654576,48.8928632278285
"ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl",14.738950095624,-13.2873533802431
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"[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1",-33.3940828569818,3.98561056222215
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"Cc1cccc2c1cccn2",8.14923350066331,-28.7448965985331
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"Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]",-25.754984764437,-2.86865798270715
"CCN1CCOCC1",18.1364018502418,-37.8038540542905
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"O=C1NC(=O)c2c1cccc2",-43.2153435668905,16.1809764848968
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"COC(=O)C1=C(C(OC1=O)C)c1ccccc1",-21.7987198751529,-9.36305937996662
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"Nc1ccc(cc1)c1ccc(cc1)Cl",-9.17359338660942,-26.0916305390094
"CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-2.87402032322508,33.2563454502561
"CN(C(=N)N(C)C)C",-21.8823714120675,47.5416303357059
"[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O",3.3151299153637,-24.3231590658208
"O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1",9.62558713668372,28.0104570942385
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"Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2",1.23151328724315,14.069446706651
"OCCc1cc(N)cc(c1N)[N+](=O)[O-]",-17.3611087582331,-30.2598805360133
"NC(=O)c1ccccc1C",16.6683740444058,-34.5247744226499
"OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2",2.86872461979245,-24.2795232157206
"COC(=O)C1=C(C)C(OC1=O)C(C)C",-21.7686946226185,-27.9742451876409
"CC(=O)CC(O)(C)C",16.623724193306,-37.8262881381256
"OC(=O)c1cc(ccc1N)S(=O)(=O)O",3.5389352150107,-21.994654942292
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"O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H]([C@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)N)O)C(=O)O",40.9293340712214,6.98688557980334
"[O-][N+](=O)c1ccc(cc1)Sc1ccccc1",-2.36549937027112,-16.3941853002876
"[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C",2.04347054589737,-21.9850418059815
"ClCC(C(=C)Cl)Cl",28.3070340818591,-12.8505824023091
"CCOC(=O)N(N=O)CC",5.06558462508137,-43.3462697931811
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"OCCN(CCO)CCO",-22.878918443901,46.0747083295347
"Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C",14.9808691196303,27.6930888338916
"NC(=O)CBr",27.2974848650404,-7.02418461319668
"CC(=O)N(c1ccc(cc1)Sc1ccccc1)O",-10.1378317881528,-2.75581800532355
"ClN1C(=O)N(C(C1=O)(C)C)Cl",15.3286885718257,-17.7582532380686
"OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O",-17.251504548965,-7.76821839263501
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"O=C1CCc2c1ccc1c2c(C)cc2c1cccc2",-24.7575913001648,11.1713774190253
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"OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F",-11.9184391717739,27.7021474361738
"CC(OC(=O)C(=C)C)C",3.27543286252706,-44.3982762212011
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"Nc1ccc(cc1)F",29.6790243649422,-18.8699373862313
"CCOCCOC(=O)C",5.47273209324758,-44.8415930524021
"O=C(C(Br)(C)C)Nc1ccccc1",13.9327415449544,-6.19974620757549
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"O1CCC2(CC1)CO2",27.4839323361825,-35.8584126461479
"Nc1scc(n1)c1ccccc1",3.58154387289115,-33.0673258886659
"CC(C(CCl)Br)Br",22.8155743510449,-4.59219103240716
"C=CCOc1ccccc1OCC(CNC(C)C)O",7.76415356705567,5.14141221813416
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"ClC(C(Cl)Cl)Cl",29.6658314835099,-9.57863635969537
"CCCOc1ccc(cc1N)N",-10.1279261008867,-40.7468433062696
"[O-][N+](=O)c1ccccc1C",19.3441723144469,-28.0282463012638
"Nc1ccc(cc1)Cl",27.5467913527666,-18.304004622521
"COc1ccc(cc1)CN(c1ccccn1)CCN(C)C",8.8714012163815,13.3639229281394
"OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2",-14.2828736854875,21.5949398434628
"CC(=O)NO",38.5376421972559,-9.44721165107801
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"c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3",-33.6948242044334,-0.553973936628192
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"Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-2.44375877597899,-8.95939539486138
"CSCCl",35.217433025413,-8.12666786749734
"O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1",9.67335845397407,31.1711879475415
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"O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C",-11.4811817431983,-10.5958925275779
"OC(=O)/C=C/c1c[nH]cn1",29.5086863970692,-24.0243795994559
"Nc1cc([N+](=O)[O-])c(cc1F)N",14.403953447914,-29.7120493506947
"CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1",-9.64428102061968,5.32360561456846
"C1CC[C@@H]2[C@@H](C1)CCCC2",-60.3214167825784,10.5355303964383
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"Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-]",13.2833311399498,27.9377457995482
"N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC",16.3133109388993,29.859436417994
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"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N",-47.1201163549188,5.36809921905817
"O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O",-18.1929527352421,-0.875828216694732
"Clc1nncc2c1ccnc2",18.3643496473143,-19.2744758776825
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",-2.31394354484822,22.7036451698074
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"CSCC(C(=O)O)N",28.9833894073634,-28.1494733030449
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1",-33.4826932084052,0.591984023732116
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"OC(=O)c1cccc(c1)C(=O)O",37.3704244848583,0.57151859228632
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"c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1",-10.7523445138748,4.14074070208054
"COc1c2cc3OCOc3cc2nc2c1cco2",-22.120631466422,-10.3690134259153
"c1ccc2c(c1)cc1c3c2C=Cc3ccc1",-34.3214270255247,-5.22247183018481
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"[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-]",9.02476335017557,-39.5449585820623
"CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC",1.90721812625959,23.6091490319074
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"[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2",-28.0561964725244,5.30667724228669
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"OCCc1ccccc1[N+](=O)[O-]",7.04275249823017,-33.2708759822767
"Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1",7.74212777621705,15.297339082999
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"Oc1ccnc2c1cccc2",12.4955792492254,-26.5527801348445
"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-]",-12.7625497704916,34.4446910480793
"O=C(N[C@H](C(=O)NCC(=O)O)CS/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl)CC[C@@H](C(=O)O)N",7.91320205265778,23.2081644844381
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"CCOCCOCC",5.31118764004976,-44.9437290627933
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"OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO",-15.2387244360528,3.53492554144875
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"c1ccc2c(c1)nc1c(c2)cccc1",-56.0091478765195,21.9188917103657
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"Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",-24.5270471182558,-14.4964826887531
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"[O-][N+](=O)c1ccc(cc1)c1ccccc1",-9.20546772923417,-26.1798632771831
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"[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3",-56.2523200983969,13.4256643444977
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"[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1",-12.5683072418557,33.4780528174735
"CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C",-4.19971669724979,0.411609801602606
"OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1",-1.26306249776225,-17.7312804644113
"Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-19.1516323264214,20.4085169477788
"COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]",-0.0993746854211928,-6.94854766956807
"c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3",-25.7748414666583,16.6655558307248
"OC(=O)c1ccc(o1)[N+](=O)[O-]",-33.4045241688071,33.451499950988
"O1C[C@@H]1c1ccccc1",21.9643702094157,-29.0858115427981
"CN(CCCNc1c2ccccc2nc2c1cccc2)C",6.62040755314997,13.6505285642095
"CC1OC(C)CN(C1)N=O",-2.44369448827712,-46.0365505799328
"[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]",-23.0946418381248,3.32899476858549
"[O-][n+]1cccc2c1cccc2",12.4686243313222,-26.4279515367281
"c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2",-56.4018462079124,13.3350865849513
"FC(C(Cl)(F)F)(Cl)F",29.9399365784884,-9.52842859544045
"O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C",-21.6976700758457,-0.909185222189767
"[O-][N+](=O)c1ccc2c(c1)csn2",15.603257130436,-20.1985392205249
"CCCCCCCCCCCC(=O)N(CCO)CCO",22.3028101393163,9.7281948641035
"Fc1cc2cccnc2c(c1)F",12.5279160734406,-24.6795948771711
"Brc1ccc2c(c1)[nH]c(c2)C(=N)N",16.4116530781954,-7.17390590651644
"CCNc1cccc(c1)O",3.35115251001131,-39.2078999356825
"C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2",-13.9638487756599,23.7778756409585
"COc1cccc2c1OC1(C2(C)OO1)C",-22.1585801885575,-15.7809931931832
"CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C",-0.286117460604716,26.2742375294837
"COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O",-22.7511880269896,-27.6686938094762
"ONc1nc2c(n1C)ccc1c2cccn1",-22.1026241875254,-15.2288626600465
"Oc1ccc2c(n1)cccc2",12.7092549867125,-26.8089215233841
"Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2",-23.8885371793875,-0.305146845155872
"Cc1ccc(c(c1)O)N",19.970494989888,-32.3349817801833
"Nc1[nH]cnc2-c1ncn2",23.812064562809,-22.0116586202642
"Cc1ccc(c(c1)N)N",18.6404069032305,-34.4936002997345
"c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5",-14.6796768422468,29.5730983604826
"C=CC(=O)OCCCCOC(=O)C=C",-7.32481893381419,-19.4955631769975
"O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C",16.115152595614,37.1018837962016
"C=C[C@H](c1ccc2c(c1)OCO2)O",-8.52350482738635,-31.0148183887334
"ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC",11.0997126902232,32.9235325422639
"CC(=O)ON(c1ccccc1C)C(=O)C",-15.5050715434922,-14.724955600812
"OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O",42.0188916063644,6.12526782533805
"COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C",37.4475897504691,9.96753355782565
"NC(=O)NCC(=O)O",35.1103141894855,-20.9289231536263
"CNCCO",6.06206493571062,62.0406053989355
"CCN(S(=O)(=O)c1ccc(cc1)N)CC",-18.7882814857704,-6.55136057269317
"OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-]",8.6895570704102,31.2320049790974
"C/C=C\c1ccc(c(c1)OC)O",-7.50637729210722,-34.2462446217905
"CCN(CC)N",-18.8036366847043,56.0974070633936
"O=S1(=O)CCCCO1",28.9598553666196,-34.5257043585327
"ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1",0.609279491984518,31.5609836766719
"OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO",11.1832331038354,6.5295479290404
"c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2",3.76844344939017,-7.07346444767727
"C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C",-14.3419359801872,-32.1641904483282
"ClC(=C1C=CC(=O)O1)Cl",27.9582400544765,-13.6027897508737
"CC(NCC(c1ccc(c(c1)O)O)O)C",-13.827066491375,-6.23274586024883
"[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl",16.3993030727323,-13.5282520781691
"ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl",12.2116755378793,-10.8057006011849
"CCSCC[C@@H](C(=O)O)N",-5.21925750337126,-42.1854033998125
"c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2",-24.5149556451885,23.1277022815718
"COC1OC(=O)C(=C1C(Cl)Cl)Cl",14.1919150590032,-14.3934440954508
"ClC1CCN(CC1)N=O",26.2047950583711,-36.0126994025574
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",2.40909061876306,-21.4286590524663
"ONc1[nH]cnc2-c1ncn2",20.7936771704344,-24.9309844692528
"CCOC(=O)c1ccccc1C(=O)OCC",-10.0241077961152,-10.6601060288082
"CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C",0.480398206507361,27.5234619648359
"c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2",-29.7565600223725,10.3031559265547
"Nc1nc(N)nc(n1)Cl",27.3566866425676,-16.2978942483655
"Nc1cccc2c1cccc2",8.12484256538703,-28.5786935578283
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-]",-29.5960439595948,-4.08935773036964
"ClC(=O)OCc1ccccc1",8.30375097567573,-39.4595746274476
"COC1=C(OC)C(=O)C(=CC1=O)C",-7.71044974387145,-35.9593490635705
"Brc1ccc2c(c1)c(N)c1c(n2)cccc1",10.9704861600089,-7.27011021084647
"C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC",3.26668309317132,45.9150526308221
"[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4",-32.9575682650711,1.04147728368206
"[O-][N+](=O)C1CCCC1",28.4936059478726,-35.3360418633785
"CC(c1ccc2c(c1)ccc1c2cccc1C)C",-25.4537798104044,12.3117533223085
"CNC(=O)ON(C(=O)NC)C(=O)C",-4.27208514256043,-32.1786554788237
"O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](CCC(=O)O)C)C)C",38.7480985046173,25.2525449828873
"ClCCN(c1cnc(nc1O)O)CCCl",-17.8476119855218,-10.9858897589519
"CCCCCCCCCCCCCO",9.97135193311011,1.83624104589204
"NNc1nncc2c1cncc2",9.15981510059857,-31.1825981447029
"CC(COC(=O)Cc1ccccc1)C",-7.83998869284945,-16.8421331722433
"CCCCCCCCCCCl",-33.4102318244171,33.4464270328193
"[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1",-16.7641353575143,-20.3432588360243
"CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C",-41.9333342228618,-18.999049982363
"O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl",6.15333901710001,-13.4930334137391
"Clc1ncccc1Cl",28.2991116176355,-13.3795941284993
"OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO",-11.7071711299245,15.9937946882961
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O",-56.6273133470662,5.44613599163155
"COc1ccc2c(c1)nc1c(c2OC)cco1",-22.0019592898771,-10.2879114112873
"COP(=O)(SC)SC",52.9846542465693,-1.46416448790231
"COCCOCCO",6.07548846168411,-44.9552843588857
"Nc1cc2ccccc2cc1N",3.76423407665932,-27.9096412832345
"Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O",-10.8201521746017,36.0727509185845
"CCOP(=O)(N(C)C)C#N",1.55155946945153,-44.1187992555706
"ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C",1.66140738398706,-0.639334346268064
"O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1",-40.1899186184565,-19.6702375284428
"OC[C@H]1CO1",38.0924036090006,-10.6897175767579
"[O-][N+](=O)c1ccccc1C(=O)N",13.5007294084647,-30.0236348069282
"OC(CN=N#N)CN=N#N",-22.8733148485974,46.0823393435693
"COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC",28.8290390393811,20.954457813653
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-]",-19.3948948546111,9.68774330260147
"ClCc1ccc(cc1)C(F)(F)F",12.3029864399517,-19.8968114970716
"Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl",-37.9698005682202,24.1194252375617
"OC1C=Cc2c(C1O)ccc1c2cccc1",-25.7774400804093,-10.9390299193368
"Clc1c2ccc3c(c2cc2c1cccc2)cccc3",-28.6077088374735,6.51740950512656
"COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-5.56220682115516,-4.14800042046244
"N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br",16.546751967853,29.9915180077722
"[O-][N+](=O)c1nc2c(n1C)cccc2",5.26407889327584,-30.2662838324804
"BrC[C@H]1CO1",27.2286783370948,-7.04111394300532
"ClCCCC(=O)N(c1snc2c1cccc2)CC",-13.9495788364634,5.73079541999935
"CSCNc1ccccc1",2.18027292451167,-38.8820824299824
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1",-19.812198059894,28.5707891307171
"ClCCOC(=O)Cl",32.3878554299389,-12.3078720905357
"O=C(C(C)C)Nc1snc2c1cccc2",-7.64148580549088,-15.1379196139514
"CC(=O)OCc1ccccc1[N+](=O)[O-]",-3.90230259463971,-28.2380276105209
"CN(N=Nc1ccccc1)C",-2.57825891970711,-40.9883817133435
"CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-]",3.45153100234295,-15.5752865914347
"O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1",-8.86087936340104,11.5208383798971
"Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-]",-2.75569068315376,-9.99274135848273
"CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C",20.818952879929,16.9480777901472
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O",-19.143337888678,29.8011516834986
"OC(=O)C(Cc1ccc(cc1)O)N",-7.54577822485515,-32.3599539799802
"BrCCSCC(C(=O)OC)NC(=O)C",11.5027562118827,-4.96224121729488
"BrCC(=O)c1ccc(cc1)c1ccccc1",10.8952598333404,-7.02293980667852
"O=C(Nc1ccc(cc1)O)CC(=O)C",-4.62001581284608,-27.6360020245247
"O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2",-19.2319195118782,22.6069298029843
"OCC[C@]1(O)NC(=O)[C@]2([C@@H]1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C(=C\C)/C(=O)OC)/C)/C)/C",12.3720972969942,32.7104147837589
"CC(=O)N1CNC(=O)N(C1=O)C(=O)C",-10.4942387717952,-34.0103206896041
"CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C",20.1821417994736,20.7517583663746
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO",3.28344027479243,16.916773190769
"O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1",-17.2934980756389,8.44109328438769
"CCCCCCCCCCCCCC=C",-33.7312599298412,27.3337832749176
"[O-][N+](=O)c1cccc2c1c(C)ccc2",-13.8721623848089,-24.5895430338019
"NC(=S)NNC(=S)N",34.0739485367352,-21.1059212579767
"ONc1ccc(cc1)N=Nc1ccccc1",-4.22730239138293,-16.1508360933048
"O=C(OC[C@H]1CO1)CCCCCC(C)(C)C",9.1223158646561,1.99932378401573
"Nc1nc(O)c2c(n1)nn[nH]2",23.0104043636834,-21.9688382756441
"CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC",11.5601878719681,11.4647806462807
"CCCC(=O)Nc1snc2c1ccc(c2)Cl",0.10078127041722,-11.1388562077644
"[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1",-0.772882095878108,-14.1744087619623
"O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N",-8.4255145481343,-6.36156101616137
"Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O",-27.6915572253104,3.53165481392085
"CCCCCC",30.7817829245626,-30.7462747498492
"[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-]",-39.1975068744491,-20.1886956683474
"ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-32.1763757194476,0.773364760832501
"OCC(Cl)Cl",33.1957592369043,-9.10736429114526
"CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3",-13.6622400691683,25.7662002159979
"CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C",-10.9417287860729,6.47732830830456
"CC(=O)Nc1nc2c(n1C)ccc1c2cccn1",-11.3055085231379,-2.25227447266903
"CC1=CC(=O)CC(C1)(C)C",-18.5325108378356,-36.5935197940292
"OC(=O)CC[C@@H](C(=O)O)N",9.60367615424113,-44.5763343828376
"ClCCN(P1(=O)OCCCN1CCCl)CCCl",-10.5818089927605,16.3103689748473
"O=Cc1ccc2-c1cocc2COC(=O)C",-17.7678236211287,-17.4043660967459
"ClCC(C(Br)(C)C)Br",22.5819582345762,-4.54300326326491
"Cc1ccccc1c1nc2c(o1)cccc2",-3.92479792000765,-12.5759111965066
"COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C",1.06202094307186,44.5077818824044
"O=NN(Cc1ccccc1)C",1.36436664390365,-37.4378173156326
"[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1",-33.4875406228316,4.06635970609145
"Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N",0.979172460457483,-9.96980303963005
"Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2",-8.41995037581694,7.75515717692029
"O=C(Nc1c(C)cccc1C)CN1CCCC1=O",1.21164143354938,2.41765005996205
"C=C[C@@](CCC=C(C)C)(O)C",-13.9148581230388,-45.4413347050904
"CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",-11.8929857927254,6.70256657869728
"COc1c2cc(OC)ccc2nc2c1cco2",-21.9634362292484,-10.1503181070926
"CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O",7.62925478048912,13.2505080492988
"c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4",-19.2875204452896,23.2906777486772
"CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-19.1981939679182,15.855532838732
"c1ccc2c(n1)c1CCC3C(c1cc2)O3",-23.2282373777583,-18.4809323744357
"COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]",-13.1193670620486,16.8190278880578
"Nc1ccc(c(c1)N)N=Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)Nc1ccc(cc1S(=O)(=O)O)N=Nc1c(O)c2cc(N=Nc3ccc(cc3N)N)ccc2cc1S(=O)(=O)O",35.4611436130401,10.3622696062255
"[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl",6.73593510523835,-7.20003238517045
"Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br",20.1811298069889,2.5262586871944
"CCc1ccccc1[N+](=O)[O-]",9.83075870207534,-33.2510335902354
"ClC(c1ccccc1)C(=O)Cl",12.2226492859882,-17.6586400713306
"OC(=O)Cc1ccc(cc1)N",4.30624705203817,-37.5852554018536
"CCCSC(=O)Cl",33.8526214707139,-20.6327410991312
"[O-][N+](=O)NC(=N)NC",35.2640465261504,-21.194254491686
"[O-][N+](=O)NC(=N)NC",35.2640021841822,-21.1943778828504
"Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O",-7.20352808167181,8.46631809236511
"COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N",-2.87537644566735,25.9881944819252
"COCC12OOC2(C)c2c(O1)cccc2",-22.1874793233526,-15.8273017339899
"Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-4.9427831379466,26.8502699245509
"O1COCOC1",-44.151899967357,14.3239059162392
"Cc1ccc2c(c1)c(C)c1c(c2C)cccc1",-24.171380006606,10.3480815157961
"[O-][N+](=O)c1cc2c(N)snc2cc1",10.8316258570562,-20.0213014622766
"C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C",-26.9822588722185,-4.08475661756613
"Cl[C@@H](C(F)(F)F)Br",28.0757559911395,-7.97057570552532
"NCCNCCNCCN",-10.6620941720315,-43.4633529973886
"CN(c1ccc(cc1)N=Nc1ccccc1)C",-6.61175349304424,-8.42416908863151
"CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2",0.166068537603893,27.1921249857275
"C=CCCCC[C@@H]1OC1",-4.40416284709297,-43.3599533890596
"NCCCN",5.98779191995368,61.9070996841752
"C1CC=C2C(C1)CCc1c2cccc1",-27.6492646038356,-8.31264432258376
"Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]",-36.4657791528063,-21.8208951928021
"ClCc1ccccc1CCl",13.5436267361178,-21.8713200908013
"Cn1cnc(c1c1ccccc1)[N+](=O)[O-]",-13.3146241387507,-27.0539449581343
"Cc1cc2-c3ccccc3Cc2cc1C",-24.8931734686387,-8.85931448833703
"O=Nc1ccc2-c3c(Cc2c1)cccc3",-15.3625159817677,-21.7525336912337
"Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1",-4.13258712409302,23.990093760868
"Nc1ccc(cc1)Oc1ccc(cc1)N",-34.1403622555192,28.1022504462666
"OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C",39.7588267806149,24.7120115037783
"Cc1ccc(cc1)[C@H]1OC1",14.0393159832562,-34.4862850736208
"N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1",-26.7182649907692,-2.31204494753047
"c1cc[n+]2c(-c3cccc[n+]3CC2)c1",-23.2469688630743,-19.0343680346167
"OC(=O)c1cccnc1",28.3636211308759,-19.2418346237277
"Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl",-14.5297265345652,0.259596594820385
"OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3",-18.1752625992264,28.4141706009886
"NC(C(=O)O)CS/C=C/Cl",9.9105628729813,-41.1469959285167
"Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3",-26.1047515700117,20.1228899991337
"O=c1[nH][nH]c(=O)c2c1cccc2",11.6205934372439,-25.241048066925
"[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1",-25.0006530965427,-14.577067332308
"CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1",-5.02696818349244,42.9620461234232
"Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2",-20.8075911104316,28.2675819235642
"C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C",16.3159312864318,29.8678216261027
"c1ccc2c(c1)Sc1c(N2)cccc1",-56.009112016931,21.9187057964905
"c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1",-33.6343536272587,-0.566431794588708
"CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC",8.56854729520063,34.3173529918563
"c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1",-56.0012409772213,21.9497634661739
"Brc1ccc(cc1)[N+](=O)[O-]",22.3569527401138,-8.23856958460705
"ClCCCl",34.7864100204625,-8.07014302119003
"ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl",0.909272794548953,27.0031764612335
"CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC",7.1845019355805,32.7670614648594
"COc1cc2c(cc1OC)nc1c(c2O)cccc1",-16.2403477171757,6.32389754670479
"O=C/C(=C(/C(=O)O)\Cl)/C",24.0799486829008,-17.9178111196481
"OCCN1CCNCC1",-2.99974037097152,-45.7869308006568
"Cc1cc2ccccc2c2c1cc1ccccc1c2",-25.8361239176773,10.0197746989567
"O=CC1C=COC=C1",29.6555609273669,-18.6460284305585
"CN(C=O)N",38.3959666331295,-13.0872069289497
"NC(=O)c1ccc(cc1)[N+](=O)[O-]",14.8099063919188,-32.6484362658933
"CCCC(=O)O",35.7172904692887,-18.3032458459037
"OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C",16.3245414370419,14.0454837062249
"Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",10.1567447284555,27.5690532400892
"Nc1ccc2c(c1)c1ccccc1n2C",-22.8724530548953,-16.3321305006627
"NC(=O)N=NC(=O)N",38.5074320327237,-18.9663817597018
"CC([N+](=O)[O-])(Cl)Cl",30.3586099532317,-10.3620337226666
"O=C1OCC1(C)C",35.4643592681579,-27.3510302284998
"OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N",3.11432909389574,26.0243296653912
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N",11.7221820448463,-21.553318710816
"NCCNCCNCCNCCN",-33.2991124080066,30.6790898525901
"Oc1ncc2c3c1ccc1c3c(cc2)ccc1",-34.2453123869258,-4.689635322256
"COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-5.35787116539496,-4.68281968449175
"CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C",4.72610173041424,14.8424640323929
"ClCCN(c1ccc(cc1)OCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl",40.4673778307466,23.2324551729149
"O=C1NS(=O)(=O)c2c1cccc2",14.9452159366375,-18.4642727786799
"C[C@H]1CCOS(=O)(=O)O1",27.3913680229806,-34.144999477755
"Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",2.29510745262888,-11.7112847174486
"CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC",22.063936607291,18.3103019514558
"CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O",21.4461597192312,48.1643965141156
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C",-9.79904881082929,6.51364675395209
"N[C@H](C(=O)O)CSCc1ccccc1",-6.36793811251377,-17.8894870943714
"SC(=N/C=C/N=C(S)S)S",10.2056727705721,-40.6763907000145
"Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-4.94678218113948,-6.63489198462749
"OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO",-18.6466322204724,-4.794273086014
"CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C",-1.86511741336988,30.5447731147127
"CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C",5.24993922419721,14.3517129715634
"OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O",-12.9396282232821,7.59314364894375
"CC1CCCC2(C1(O)CCCC2)C",-26.6546545879011,-35.3854142436047
"Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl",7.29181719303658,24.5822832868023
"Cc1ccc2c(c1)c(N)c1c(n2)cccc1",-23.1756867049504,-12.9502995870077
"Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1",5.01289699671906,28.0268105485471
"COC(C(Cl)Cl)(F)F",27.9907045937336,-12.753003586076
"[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1",-18.3150043973799,28.8232060787499
"Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl",2.06636985977996,-12.5536706777492
"CC(=O)CCOOCCC(=O)C",-8.32088258823252,-41.3221678585946
"c1ccc(cc1)C(c1ccccc1)c1ccccc1",-24.7886506824102,43.4151417241383
"OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N",-17.2907519716172,-7.30034765580601
"O=NN(Cc1ccc(cc1)C(=O)O)C",-7.67391764540528,-31.8465505319392
"NC(C(=O)O)CCCCNCC(C(=O)O)N",8.9156524170448,-0.547426673779891
"O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C",-4.68300490677263,44.1558983082324
"Clc1cccc2c1cccc2",11.0767729268662,-25.1321481692513
"CNNCc1ccc(cc1)C(=O)NC(C)C",-13.1454731819435,-5.20719846306616
"CCN1CCNC(=O)C1=O",16.873359487509,-35.8072623981223
"[O-][N+](=O)c1cccc2c1cccc2",4.95509618491802,-26.4900806703437
"OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]",0.687767408341938,-33.1477880580102
"[O-][N+](=O)c1cccc2c1c1ccccc1o2",-14.88445021605,-20.7872221090473
"Cn1c(=O)n(C)c2c(c1=O)nc[nH]2",3.10797592207022,-28.7476427288498
"[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-]",-25.5586380598562,3.1321613981426
"Oc1ccc(c2c1cccc2)O",6.21344923550581,-27.4069042540559
"COP(=O)(OC=C(Cl)Cl)OC",8.69523695950596,-17.8328736497774
"CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C",23.2105591071654,42.0600348840327
"c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1",-21.5446685179518,27.6299474551416
"c1ccc2c(n1)C1OC1C1C2O1",8.87764404075773,-26.3323174279017
"CCCOC(=O)c1ccc(cc1)O",-4.89805959484051,-29.1791312425649
"O=C1C=CC(=NC(=O)C)C=C1",7.30670249932162,-40.0868661052125
"FCC(F)(F)F",33.5021992416782,-8.19210460605441
"O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2",28.4866288798859,16.9285173494351
"Nc1cc(Cl)cc(c1)Cl",23.109735150669,-14.8591482180403
"O1CCOCCOc2c(OCCOCC1)cccc2",7.2534463499488,11.0342004218428
"COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O",-21.5419519185556,-4.43474670409553
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F",-8.63669115557802,5.66555891402607
"COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O",-13.3338325361118,20.6815078416921
"OC1OC(=O)C=C1CCl",25.2969496071356,-17.9944188751268
"CC(c1ccccc1)CCN=N#N",-16.9369118607288,-31.4290372712438
"CCOc1ccc(cc1)N(C(=O)C)O",-14.6866049684051,-28.6889899085879
"OC(=O)C(c1ccc(cc1)Oc1nccs1)C",-13.0005251753377,-12.6603722513969
"CCC(=O)O",38.2366589023853,-10.8423766363946
"CCOC(=O)c1ccc(cc1)N(C=O)O",-5.84168907774644,-23.6198035096675
"CCN=C=S",6.26293162510607,62.3854027593495
"c1ccc2c(n1)c1[nH]ccc1cc2",3.45329794066126,-26.0243958663523
"OO[C@@H]1CCCc2c1cccc2",-18.7337532354872,-35.7187458433585
"BrCC(=C)Br",25.362113458813,-5.83715392456119
"O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2",-24.5163937685307,-0.33741319378005
"[O-][N+](=O)c1ccccc1C(=O)O",14.0833844540986,-22.0917377593857
"Cc1ccc(c(c1)O)O",22.6311410438736,-28.0487484270737
"CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C",27.046993939835,26.114198909508
"Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C",-54.8856791681324,4.07868901803981
"Nc1cccc(c1)Cl",53.0148889307464,-1.22610882302949
"CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C",-11.1928440251183,-6.09005748747302
"C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3",13.0622357962046,38.9907935638806
"COc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-27.654956221928,2.87996604927858
"Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]",-1.45986223530691,-11.746974237378
"COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C",11.0996143705125,30.8562113765385
"C[Si](N=N#N)(C)C",35.3937044058451,-27.7048709146791
"CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1",14.6741713598991,25.8376573038713
"c1ccc(cc1)P(c1ccccc1)c1ccccc1",-24.7895094244641,43.4169558111869
"ONC(=O)c1ccc2c(c1)cccc2",-10.8474493812818,-25.1094091552156
"N#Cc1ccc2c(c1)nc([nH]2)N",12.1029077342854,-27.3243815493398
"CC12OOC1Oc1c2cccc1",8.40463783839795,-26.5966114931815
"Oc1ccc(c(c1Cl)Cl)Cl",18.9326057650084,-13.8302396174111
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1",-27.8938381684106,1.60460325840057
"Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",5.41223004809894,25.6012133123976
"CCCCN(/C(=N/O)/C=O)N=O",-6.36352586075954,-42.1786411160618
"CNc1ccc(cc1)[N+](=O)[O-]",14.6081208583916,-33.5025513838417
"C(C[C@@H]1OC1)CC[C@@H]1OC1",-5.66076652664254,-43.0400711355754
"O=CCC(C)C",34.9980998482864,-26.1624639470721
"OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2",-3.31429353884895,33.8057882234454
"CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",-9.47062533913364,-2.210546577243
"CC(O)C",-14.8978705004636,56.6753509171803
"O=C1NCC(=O)N1",-43.5583182224341,-7.56769028270088
"Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O",-27.822569245338,2.0863086716472
"COC[C@H]1CO1",36.0058225463432,-18.7994553227249
"COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-]",9.36855377622894,14.0419719138088
"NN(c1ccc(cc1)C)c1ccc(cc1)C",-24.4396387637828,43.8750553207609
"Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O",-0.690093011493027,32.8858258612193
"OC(=O)CCl",35.2853356944263,-8.0723018899335
"ClCC(CCl)Br",-18.8113902967011,53.8104872207061
"CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C",30.6010521874202,19.7420273115147
"O=NN(C(=O)c1n(C)cnc1N(N=O)C)C",-15.7193721580144,-15.1323143501368
"c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3",-26.8443394061424,18.2554026674707
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C",-0.213132601595318,-7.8854436015125
"CC(=N)S",-14.8978377873495,56.6753740071256
"COc1nsc2c1ccc(c2)N",4.52053611637643,-31.7085916738275
"[O-][N+](=O)c1ccccc1O",24.1041167895191,-20.9341977889894
"Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N",-22.0763247341954,-6.30496711057441
"Nc1ccc(cc1)/C=C/c1ccccc1",-4.65132606704637,-14.0613315913514
"O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3",-24.7809686262717,11.1763569179823
"OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-]",-10.5457972780404,33.2902129559792
"CCCCCCC1OC1",-6.12231990838996,-43.2239995650105
"c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4",-20.2479746566802,22.5187075896953
"NNC(=O)N",38.7736263902222,-9.44555562386649
"CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1",8.39938839101877,41.5484138815877
"Nn1nnc2-c(c1O)nc1c2cccc1",-9.52414578693337,-24.1836767830639
"N#N=NCC(C(C(C(CO)O)O)O)O",-16.6471886180908,-33.2996588275603
"NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]",-0.859972386812557,-32.1624253693351
"c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1",-3.93430749268161,19.9847243254927
"N#Cc1cccc(c1)/C=C/c1ccc(cc1)N",-4.53078570455348,-9.51759222049973
"COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2",-0.0955578199796152,22.6748604555658
"Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3",-13.5051245021627,25.8733523857961
"O=c1ccc2c(o1)cccc2",14.144213655722,-25.9831101573311
"Clc1nncc2c1cccn2",18.4639453332655,-19.2674101057563
"CCN(C(=O)N(C)C)N=O",2.18600795754606,-44.145514274223
"O=NN1CCCCCCCCCCCC1",10.3404977447145,4.13086848181067
"Nc1cc([N+](=O)[O-])c(c(c1C)C)N",-12.2602788808008,-35.1841952650447
"O=NN(Cc1ccc(cc1)C)C",-7.44732842099219,-32.694363647848
"O=Nc1cc(ccc1C)[N+](=O)[O-]",14.2482598340464,-29.3642616533966
"Cc1cccc(c1N)C",-60.6418802843013,10.3266702688536
"Cc1cccc(c1N)C",-60.6418609215395,10.3266649096342
"[O-][N+](=O)c1ccc(c(c1)C)N",11.9791361032092,-33.2616114463947
"Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C",-11.3021968471935,10.5763685500712
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N",-13.7827550028663,-9.88697278935869
"NNc1ccccc1",26.5074289542621,-25.6291406561336
"O=C1c2ccccc2CCc2c1cccc2",-55.2357103029071,25.5383852886861
"CC(N)(C)C",55.6889924667882,-3.01345794643036
"O=C1C=CC(=O)O1",-43.6855942779587,-7.51595773793404
"c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1",-33.6212886058721,2.79768668387943
"Cc1cccc2c1nccc2",8.22532904804851,-28.7142299657222
"CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC",-41.2652952536548,-19.2799334901975
"O1CC1Oc1ccccc1",7.24422796646752,-40.1840794349572
"Oc1ccc(c(c1)C(C)(C)C)O",-18.9342202928292,-33.2549509769271
"COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4",9.25049450698418,42.8041224223247
"CC/C=C/C=C/C=C/C=C/OCC(CO)O",-11.1359516598643,-7.07561441021269
"O=Nc1cccc(c1)c1ccccc1",-10.555885510033,-27.1478724359563
"ClCCC(=O)N(c1snc2c1cccc2)CC",-12.8618186285751,0.0170789833516059
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2",-13.0436440669076,26.7249655004123
"CC(c1c(C)n(n(c1=O)c1ccccc1)C)C",-16.3895046817115,4.43351840688303
"S(Cc1ccccc1)SCc1ccccc1",-2.7238634242745,-9.19381151014949
"Nc1cc2nc3cc(N)c(cc3cc2cc1C)C",-38.1763573768552,-20.8769427546874
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2",-16.0690266178067,28.6475690774256
"OCCNC(=O)N(CCCl)N=O",-2.3360757831762,-32.900414460989
"Nc1cc(N)c(cc1N=Nc1ccccc1)C",-6.0178422812932,-7.18081465750683
"Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C",-53.723553725682,3.5255978467304
"CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC",-15.286872373488,3.31389090915595
"CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C",-39.3004335163719,-20.1201786753444
"O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1",-5.39858080012278,24.1323287854197
"CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO",15.3283062603099,16.027945405491
"Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",-24.1717048423839,3.60621895497358
"O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1",-23.2865242314725,10.5256052434068
"CCCCC(=O)Nc1snc2c1cc(Cl)cc2",-0.471015718249889,-5.02688197473657
"C=CC(=O)OCCCCCOC(=O)C=C",-34.1118233467615,28.0473070823672
"CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC",38.0376751010067,15.7640436022214
"Cc1ccc(cc1NCC)O",-8.00787923271943,-35.0836616931812
"Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-24.3722747918239,23.2134558462255
"c1ccc2c(c1)[nH]cc2",-43.2165706805153,16.1797476768166
"COc1ccc(cc1)OC",14.707312587916,-34.355876896083
"O=NN1CCC[C@@H]1c1cccnc1",-16.7257105098099,-32.338039476562
"CCCCCCCCO",-39.0538475036326,-37.7121911668522
"[O-][N+](=O)c1cccc(c1Cl)Cl",18.7510283581553,-16.0003027096976
"O=C/C=C/C=O",37.3352692209778,-10.8894752953023
"Nc1ccccc1N",25.7369183116477,-25.9574908616366
"Cc1cc2c(C)cccc2c2c1c1ccccc1cc2",-14.4371934721282,23.829058799387
"[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1",-18.3756453998166,28.7153865992573
"O=C1c2ccccc2CN2N1Cc1ccccc1C2=O",-26.9582367131444,8.76624100771948
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1",-17.2876779513795,-18.9469407767007
"CC1CS1",36.6876388924181,-9.0103964041339
"[O-][N+](=O)c1scc(c1)C(=O)N",-33.4064979839008,33.4511100592516
"c1ccc2c(n1)c1ncccc1cc2",-11.7494615827819,-23.5680549475729
"c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2",-25.6820230726614,16.341595528485
"C/C=C/C",39.3247559642205,-11.0486244103179
"O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1",-10.5959459102307,-26.5785145794783
"c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31",-24.7763443145901,18.0685192597841
"CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N",-13.2140805015971,-2.60461118138259
"OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1",-47.1200676644432,5.36684370683119
"[O-][N+](=O)c1cc2c(Cl)nsc2cc1",12.6616849988037,-17.4928764218756
"[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",-23.7374821867693,17.5678548271328
"O=C1c2ccccc2Cc2c1cccc2",-56.722918973184,13.1082530140638
"Nc1ccc(c(c1)N)Cl",21.9953429987708,-23.6839760863071
"Fc1ccccn1",33.6539776185698,-14.6818648895698
"Oc1c2ccccc2cc2c1ccc(c2O)O",-25.7655339214094,-13.2999871252818
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-37.4454396428203,23.9259679675064
"COC(=O)C(=C)C#N",37.4803340057591,-20.3293512578027
"O=Nc1ccc(cc1)Oc1ccccc1",-3.24919017082883,-17.9506346039896
"[O-][N+](=O)c1ccccc1",28.1853192297878,-19.063760433316
"NC(C(=O)O)CSC(C(Br)Cl)(F)F",19.0728099339386,-4.97911037660209
"C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O",-23.8898332409382,44.6275017129644
"CC(c1ccccc1)N(C)C",-17.6006114308624,-32.1860356697656
"[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O",-5.27548019080486,-22.555197660835
"[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-]",-19.4405653315099,10.0027696136804
"CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C",-12.4607757380181,11.7516133057453
"[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2",-19.4471186881726,22.5679124813063
"CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC",8.80476170846966,9.1249744286967
"NNc1scc(n1)c1ccc(cc1)N",-5.31370031689867,-25.726744220877
"Cc1ccc(cc1)NN=NCc1ccccc1",-5.79109052019857,-8.85357650503615
"CCCCCCCCCCCCCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C",39.7817345319188,8.11386092318224
"C[C@H]1CO1",38.1469428923654,-8.90926680853587
"OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1",1.16210944375766,19.3043257419303
"Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",-56.2232089357009,-6.24931840926038
"O=C(C(F)(F)F)C(F)(F)F",-22.8709529320017,46.0863581278253
"O=C(N(C)C)Nc1cccc(c1)C(F)(F)F",-10.0259852230972,-15.0986277909154
"COCCc1ccc(cc1)OCC(CNC(C)C)O",8.0125904929677,5.09528151626201
"OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1",-32.9511352732046,5.04204842107987
"CC1(OC1)c1ccc(cc1)c1ccccc1",-15.4883920424044,-10.0452796799125
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"CCCCCC(=O)O",5.78769601848043,-45.8959071715676
"Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl",3.99937533140755,-13.6548151913748
"[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N",13.831993396688,-16.8117222106288
"O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C",9.54251138212323,45.9655572666098
"Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1",-27.1616920882947,-14.1062606491237
"CC(=O)Nc1ccc(cc1)Sc1ccccc1",-13.8919438630585,-10.5219749639267
"N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C",-9.31765169637016,8.35268194926688
"ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl",-57.2778229614466,-7.20141899617896
"CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1",17.7877871411459,16.7264806287193
"OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",18.888198543735,2.66517409641404
"COc1ccccc1N=Nc1c(O)ccc2c1cccc2",-7.92841089882243,6.32799038225875
"O=CN(c1ccc2c(c1)cccc2)O",-10.9168825172798,-25.0980207586345
"CC(=O)c1ccco1",29.8113658657677,-20.4350901603809
"CCCCNCC",-41.3815420024732,-8.36582890184852
"[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2",-33.1690538775625,1.44541432908143
"[O-][N+](=O)c1ccc2c(c1)ncn2C",5.44690146278022,-30.4070911792392
"COc1ccccc1c1ccccc1",-16.3003633284767,-26.7752414325064
"CC(CC(=O)CC(C)C)C",-22.8810868182522,46.0714876959646
"Brc1ccc(cc1)/C=C/C(=O)c1ccccc1",9.68281165730591,-5.74831489286334
"Nc1ccc(cc1)CCc1ccccc1",-6.52899001847412,-8.81171860294795
"CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1",-8.88119346288146,-0.810580685112294
"Fc1ccc2-c3c(C(c2c1)C)cccc3",-23.6792746605847,-18.0408683845509
"Nc1cccc2c1C(=O)c1cccc(c1C2=O)N",-29.7943771819313,-2.79863188449442
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"Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3",-12.6871346915494,25.1144594603476
"OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC",-9.52173384500713,22.2732102178335
"CCCCN(CCC(=O)OC)N=O",-13.0171770955853,-43.0620500129487
"Clc1ccc(c(c1)N)[N+](=O)[O-]",17.0048930594037,-21.5744105394539
"COCC=O",6.21134486111223,62.2853191620624
"Cc1scc(n1)c1ccc(o1)[N+](=O)[O-]",7.09306429334601,-18.0772715623628
"CN(N=Nc1ccc(cc1)[N+](=O)[O-])C",-5.33984452790386,-28.9759504648577
"ONc1cc(C)ccc1C",11.420805470954,-36.0944367815526
"c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4",-27.6515730323235,10.1292724110194
"O=NN1CN2CN(C1)CN(C2)N=O",-47.2134358679006,7.13308606105931
"NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2",-27.2478782117149,4.78696908207735
"OC(=O)[C@H](Br)Cl",27.508509925072,-7.35072294052155
"NC(=O)C1CO1",37.272388228707,-11.6320551771767
"COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C",-11.7054918078048,10.9335144560034
"Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N",-37.2948352476924,-21.4324210068106
"O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-]",-24.8374653252676,43.355291208643
"OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1",27.9043927883024,19.5422352864566
"SC[C@@H](C(=O)O)NC(=O)C",10.4448043630648,-43.3401761934772
"CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1",-10.7326111967487,26.9143280210496
"CCCCON=O",-42.4473795259193,-8.02292331300021
"ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl",10.3496410669815,-14.5045372887242
"Fc1ccc2c(n1)cccc2",14.0634194476292,-26.0177101793544
"N1CCN(CC1)c1ccccc1",-17.8352792151481,-31.8083997197269
"COC(C)(C)C",30.8058234217491,-32.3871696665929
"CN(CCNS(=O)(=O)c1cccc2c1nccc2)C",-16.777289433035,1.76439573320622
"Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1",-9.94976658036606,2.07353337332328
"Oc1ccccc1c1ccccc1O",-12.596552195618,-27.1061189377018
"COc1cc(C=O)ccc1OC",-2.15444045117443,-35.6647559398068
"ClCc1ccc(cc1)CCl",16.6822508614007,-23.6866869415627
"Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C",-24.8335410022349,-4.559223428583
"Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",5.55014325084751,-6.82384025675305
"CC(=O)OCN([N+](=O)[O-])C",7.39172491340324,-44.4298540922056
"CC(c1c(N)ccc2-c3c(Cc12)cccc3)C",-23.979942560169,9.21505316871207
"Cc1cccc2-c3c(C(c12)C)cccc3",-26.2504316194718,-7.90321742358905
"[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]",-45.0646561702485,5.81004551136311
"CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC",-1.91390207506339,3.28571043206647
"CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C",1.12929134046863,5.72999288659069
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"CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-4.103802128317,-26.7741846240627
"CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C",-0.162603132479591,26.5367463255482
"c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4",-28.8532941988233,8.64157278863329
"CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC",1.81987205980553,9.02144973413709
"OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N",7.15678348254111,-9.17791289089579
"COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl",29.3377861204165,21.2663930944879
"Nc1c2cc(C)ccc2nc2c1cc(C)cc2",-56.586843831988,13.2103707886375
"FC(C(C(F)(F)F)F)F",30.2860554443239,-15.1374296713839
"Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C",12.2535286432446,16.030790188298
"CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C",-39.2939680372213,-20.1153977034227
"CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",3.49038057330311,3.35662176427059
"CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C",6.03560415903067,14.894716786396
"CNC(=O)NC",-19.1484932650056,55.5565432372854
"CCCC[C@H](COCCC#N)CC",9.44888277743323,-0.413405988982179
"OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C",22.4234547614707,17.9493760310097
"O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2",-14.3738313400196,23.7365924365428
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"CCNS(=O)(=O)c1ccc(cc1)C",-7.31512179765691,-24.8516694250737
"N#CCC[C@H](C#N)C",30.7494488124874,-28.3563920731731
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"O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1",-7.57208008970492,9.48440439459669
"CNCCCN1c2ccccc2CCc2c1cccc2",0.121796880026143,38.0090646676201
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"CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",18.6912235781781,27.7702359124048
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"[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2",-19.572496557393,22.5939258545809
"O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3",-15.1691335006856,16.8699332878764
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"CC(=O)Nc1ccc(cc1)O",3.93880427145178,-38.349236342045
"[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",-45.0643214263285,5.80773693958128
"N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C",6.45277403526622,9.73907310987753
"O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C",12.0014443872545,31.1108073735045
"OC(=O)Cc1cccc(c1)[N+](=O)[O-]",3.62464558163302,-34.2375523422437
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"CC(=O)N",-14.8978703856006,56.6753584421075
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"ClCC(=O)Nc1snc2c1ccc(c2)Cl",4.87523171278603,-15.0929826649305
"Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl",14.4505964223504,-12.513167792782
"CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C",-16.1906855853557,-5.75006006503625
"ONc1cc2c([nH]1)cccc2",10.8172271915333,-28.5848317788581
"Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C",-17.5319134549732,5.26011868775587
"CC1CN(N=O)CC(N1C(=O)c1ccccc1)C",-16.3807036880842,4.29947144614099
"Nc1ccc(cc1C)S(=O)(=O)O",3.080248577336,-29.98440894377
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O",-27.7265009201933,3.54021471396575
"Nc1c(C)cc(c(c1C)[N+](=O)[O-])N",-12.2796774371262,-35.1652315649697
"CC(O)(C)C",55.6890259018622,-3.01346180884503
"CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C",-0.611225099885402,-4.93170686286944
"O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2",13.1478398183797,13.4819469478883
"NCN",4.06174411460992,63.2356947036371
"ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl",18.4854845350119,0.394243507208324
"CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)O",42.4194973691085,6.39872308771115
"CCCCOCCOCCO",-33.4068374644316,33.4532076927093
"CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O",22.0003010886047,20.4012345186331
"BrCC(COP(=O)(OCC(CBr)Br)O)Br",-36.7014930820328,-21.7344547034903
"OCc1ccc(o1)C=O",-39.4692266462938,-37.636698536785
"Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2",-24.9382833599973,10.1155263749912
"CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC",21.7786574140273,20.1748232082759
"C[C@H](CN)O",36.4469752338205,-16.7757082783954
"ClN1C2C1c1ccccc1-c1c2cccc1",-55.2357637434908,25.5383539873269
"ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC",9.86498176511635,33.3266169536074
"ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-33.0664971688273,2.57122126962782
"OC(=O)C1CSSC(C(=O)N1)(C)C",-15.9750596240332,-24.5694642357427
"[O-][N+](=O)c1cccc2c1oc1c2cccc1",-15.2997922350204,-20.6882064315816
"COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)CCO3",-7.83716646817123,23.8745659915417
"ClC(=O)c1ccc(cc1)[N+](=O)[O-]",16.6876591743713,-23.2593960327108
"OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C",6.63608421252283,13.5618656020539
"O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl",19.3157191792693,0.530167540399524
"O=Cc1ccccc1O",25.9783936641769,-20.745157400561
"OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O",8.51327752562972,30.2276811109109
"CCOc1cccc(c1)N",3.34109138024383,-39.3196571955563
"CCOC[C@H](COc1ccc(cc1)NC(=O)CC[S+](C)C)O",9.82571059195437,9.3783620666799
"Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O",-11.3262389897601,8.25859786215097
"C=CC(=O)OCC(C)(C)C",-3.97100779672139,-40.7672457696299
"[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3",-24.312241661004,-14.6287524554035
"O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C",-27.771969111211,3.01883112042705
"Oc1ccc(c(c1)Cl)Cl",21.6139586892612,-15.8247503566074
"O(Cc1ccccc1)Cc1ccccc1",-34.1299146172887,28.063223845388
"Cc1ccc(cc1)CC[C@@H]1OC1",-13.9372949468305,-32.0369509086735
"OC1C2OC2c2c(C1O)ccc1c2c2ccc3c(c2cc1)cccc3",-5.50311336397243,31.8501504054143
"O=C1OC(=O)c2c1cc(cc2)C(=O)O",10.6900372623691,-19.9594224908095
"C[n+]1c2ccccc2c(c2c1cccc2)N",-56.625815047116,5.44493775012522
"O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3",-16.758460753707,24.6816573059864
"Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-]",-5.4408047058259,2.17666141428238
"O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1",-9.13416253124544,8.76172206424174
"COc1ccc(cc1N)C",13.4693300215795,-36.3329273349171
"CCCCC=C",31.2804291843125,-30.1385174077651
"CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1",-6.27808128724259,-4.46263727508743
"FC(C(Cl)(Cl)F)(Cl)Cl",29.2164631970885,-9.18368836727214
"CC/C=C/CC/C=C/C=O",-4.51402961870618,-42.5663439147208
"OC1C=Cc2c(C1O)ccc1c2cccn1",-24.6774435783791,-12.5707126891571
"CCCC[C@H](COC[C@H]1CO1)CC",9.48929968617729,-0.31648054167113
"Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O",-25.7529053126594,0.377655546123961
"CCN(c1ccccc1)Cc1ccccc1",-13.9927913584601,2.22716406550094
"COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC",-45.0593579661749,5.8117062811464
"CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O",2.69426242156781,2.38551493651843
"Oc1c(O)cccc1O",-60.6438750982534,10.3220269992803
"COS(=O)(=O)OC",55.1406631431634,-1.50588412511459
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C",-5.42470878600223,0.399036039525475
"NN(c1ccccc1)c1ccccc1",-24.0704058546628,44.3904740975552
"CCN=[N+](C)[O-]",36.6624099053432,-19.1119207883616
"[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5",-6.04337835440049,31.8123129658772
"OOC([C@@H]1CC[C@H](CC1)C)(C)C",-25.0915452600632,-34.4760709474253
"OC(=O)/C=C/C=C/C(=O)O",29.8220534832518,-24.5275827354519
"O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-]",-22.9673640451822,0.533502472983067
"CC(CCON=O)C",29.8711059959335,-31.4867688019815
"CCNC(=O)CCC(C(=O)O)N",-9.84159814755046,-42.6436422877879
"CCCCC/C=C\C=C/C=O",-33.407426852926,33.4548398174539
"CCCN(C(=O)N)N=O",29.5954583423837,-30.2870212766458
"CCCCCCCC/C=C\CCCCCCCC(=O)OC",22.297573977442,9.73157166953038
"Fc1ccc(c(c1)F)N",27.4795088478814,-19.2341221327206
"[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F",2.87856982294138,-20.5338671070547
"OC(COc1cccc2c1C=CC2)CNC(C)C",5.5784996998185,3.55683731334383
"c1ccc2c(c1)c1ccc3c(c1cc2)nccc3",-30.6707480502375,-0.660077848827479
"ClCC(=O)N(c1snc2c1cccc2)C",-15.0980972820372,-18.0665853641485
"CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C",14.3110407949695,14.3836954704554
"CCCCC(=C)C=O",5.79567341769771,-46.0686244988878
"Nc1ccc(cc1)Sc1ccc(cc1)N",-34.1495910756985,28.100213649702
"COc1ccc(c(c1)OC)N",-1.73539195597725,-36.4395165226506
"CC(=O)N(C)C",33.2962294583174,-19.2648711408164
"COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3",-6.83497177721871,25.7488589578223
"OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",-11.4239654811109,35.1655552373391
"CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC",-25.2038625796085,42.8676694665139
"O1CCOCCOCCOCCOCCOCC1",-44.1413554136361,14.3521310379812
"CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC",1.58521873858362,9.7767999487742
"O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2",-11.2156063475073,7.6755249245641
"CC(=O)O",-14.8987880251955,56.675356872093
"Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C",-3.90854328074487,-2.3901702007652
"ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl",14.8940301397452,-11.7844739373724
"CCN(CC)CC",-21.578633845308,48.1666402543039
"BrCc1cccc2-c3c4c(-c12)cccc4ccc3",-33.05563788349,7.14338059710705
"N#N=NCC(Cn1cnc2c1nc(N)nc2N)O",-12.6032483997101,-9.95661774960724
"O=C=NC1CCCCC1",25.7013696225972,-37.3470459857466
"C=CC(=O)OCCCCCCOC(=O)C=C",-11.458926375605,-6.90766504858413
"O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1",-9.14679256834178,-0.673573711390704
"CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl",0.252591278345107,-5.35174843623465
"O=Cc1ccc(cc1)O",26.1293613369711,-20.7533034609346
"CCCSSCC=C",6.49514955534067,-42.527172088659
"OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2",5.10065740696936,-11.0581324728013
"NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C",-17.103358370233,-6.44744265101501
"Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br",-38.5231365619346,24.2208331239036
"c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1",-13.5694211403311,31.3951024153606
"C1CCCC1",37.9792042528866,-16.1067643958681
"ClC(C(Cl)(Cl)Cl)Cl",29.1939849842934,-9.16469925676909
"ONc1ccc(cc1C)C",11.3676699594109,-35.7584124911105
"CSSC",34.8580449968755,-10.2289914052734
"COc1cccc2c1nc1occc1c2OC",-22.0274088522563,-9.77276462160169
"Cc1c(C)cccc1C",-60.6417119871646,10.3265565196683
"Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O",-22.4430908698805,17.9942360122497
"N[C@@H](C(=O)O)Cc1ccc(cc1)F",-7.18946970392619,-32.6233628201544
"NC(C(=O)O)CSC(C(Br)Br)(F)F",19.1735155011468,-4.86841311978093
"Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O",-33.9255973652473,4.84051040221865
"OC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2",30.1219782105519,16.6363784000949
"COc1nncc2c1nccc2",8.99687761866308,-31.1134582546245
"Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C",-15.7771503663545,16.7404957672372
"COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O",30.4327238747894,13.9881242006313
"N#N=NCC(Cn1cnc2c1ncnc2SC)O",-12.4013801478578,-10.2815030974196
"COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC",-0.117231010865638,27.8916449409184
"BrCCC(=O)N1CCN(CC1)C(=O)CCBr",12.0692910900867,-3.41679297089327
"Clc1ccc(cc1)c1nc2c(o1)cccc2",-2.25491972719359,-16.2455455712287
"OC1CCCCC1",26.9853104654989,-36.5111316108789
"N#N=Nc1ccc(c(c1)[N+](=O)[O-])F",15.3781597493475,-22.5205273718073
"[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O",-17.1848439299344,18.6175569190355
"CCCCN(CC)CC",-10.0877433148655,-45.2713076422413
"CC(COC(=O)C(=C)C)C",-3.61753515263932,-41.1378449037196
"Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl",15.3958421495821,-13.1204947408637
"Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1",-26.1039835022159,20.088763473137
"O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1",-7.5369037263146,30.0625858939457
"O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O",-17.3896678799377,-3.52639856981364
"[O-][N+](=O)c1ccccc1Nc1ccccc1",-6.14839669033089,-14.1310953456089
"Clc1ccc(c(c1)Cl)O",21.6727559582042,-15.8016073294146
"C[C@@H]1CN(N=O)[C@H](CN1N=O)C",-19.5045783728325,-36.5690935058309
"Clc1ccc(cc1)C(=O)Cl",20.505065501535,-18.7260092173206
"O=C(c1ccccc1O)OCc1ccccc1",-4.25649159559455,-10.0866806455975
"OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O",-37.8414240579978,23.6842501200221
"ClC(=O)CCc1ccccc1",3.45577300530351,-35.4607038196439
"Nc1ccc2c(c1)nc1c(c2N)cccc1",-23.1796975531927,-13.8973689245964
"NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",-8.97011820546366,-12.3058194406007
"CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1",-21.561964678591,10.3651025040789
"FC(C(F)(F)F)C(F)(F)F",-22.8712392188033,46.0853981284628
"ClCC(CBr)(Br)C",55.1409977889666,-1.50535754078175
"Nc1ccc(cc1)N=Nc1ccc(cc1)N",-4.46407993401446,-15.5569660878149
"O=C(Nc1ccccc1)CC(=O)C",-4.51021921475262,-29.4410513299411
"c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2",-21.5155940040308,27.5207052091457
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F",2.04206604826697,-12.1855668742318
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-]",-20.4005099693182,26.7297819270807
"Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",9.36970726397534,-6.5107744817311
"ClC/C=C/CCl",32.4854741701902,-12.4819838098721
"ONc1ccc2-c3c(Cc2c1)cccc3",-21.8959450655855,-18.4974929248713
"Cc1ccccc1Br",22.5942876312706,-8.50479027749063
"OCCN=N#N",37.9948809415812,-11.2974241836704
"Nc1ccc(cc1)N",26.0132930295216,-25.4985715579314
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O",-20.3615783937283,13.0511964493299
"[O-][N+](=O)c1cc(ccc1O)c1ccccc1",-18.0656891188542,-17.3738268482808
"O=NN(Cc1ccc(cc1)[N+](=O)[O-])C",-7.46291063475772,-32.0126203434365
"O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N",-56.6273192343249,5.44606773849989
"Clc1c(O)cccc1Cl",-60.6454049935057,10.3221806268966
"[O-][N+](=O)c1ccccc1C(=O)Cl",14.4187665245216,-19.7799664608689
"CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O",13.5281799028894,15.1136601432485
"Nc1sc2c(n1)c(Cl)ccc2",16.0134933642526,-18.6707444022028
"CC(c1cc(N)c(cc1N)[N+](=O)[O-])C",-21.3866265813526,-28.2753226300158
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl",2.52743386566389,-11.4788072373308
"CCn1c(N)nc2c1ccc1c2ncc(n1)C",-21.9082052930114,-7.21040186289415
"[O-][N+](=O)NC(=N)N(N=O)CCCCCC",-14.5462264726217,-43.017893912842
"Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-4.73254864158685,-7.55311638444494
"CC(C(C)(C)C)OP(=O)(Cl)C",-19.9479698813693,-31.9669876179077
"O=C1C=CC(=O)C(=C1)C(C)(C)C",-18.1979299157501,-35.4122248391232
"CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C",-0.510757385158261,7.32557856853648
"Cc1cccc2c1-c1ccccc1C2C",-26.1891074217204,-7.87340181237028
"O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2",-20.3678611052692,15.4598548846334
"OCCN(CCO)C",-21.882131697825,47.5421127734154
"C/C=C\C=C/C(=O)O",30.6706449942322,-24.5019122062343
"C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2",-25.6543322288922,12.212305144106
"Sc1nc2c([nH]1)cccc2",19.6259438290238,-21.7909426660504
"Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1",3.18785881227521,19.7986971379123
"[O-][n+]1cccc2c1C1OC1C=C2",8.80851949698622,-26.4049094650924
"ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1",20.5675435560084,31.4518902607473
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C",-6.46129506106739,33.5202008117195
"OC(=O)CCN[N+](C)(C)C",-7.03457968915133,-43.6315640911801
"[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2",-14.7120155189574,-20.9404020461817
"BrCCC(Br)Br",22.503759931512,-2.7020694512986
"CC1=CC(=O)C(=CC1=O)C",39.2711549223621,0.147985389445033
"O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C",3.62936969604649,-1.42600944948062
"BrCCOC(=O)CC(C(=O)OCCBr)O",12.3425553807468,-4.24823095994757
"CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-0.0847872165543868,32.7423121628439
"CCSC(=O)Cl",32.1690851028474,-11.4741181362903
"CCN(c1ccccc1)CC",-19.5473034689314,-29.7247963712866
"O=C1c2ccccc2C(=O)C1(O)O",6.8365626325538,-26.0774955580555
"CCCCN(C(=O)N)N=O",4.2865792742428,-45.8512283041983
"CN1CCC(=CC1)c1ccccc1",-20.7150398882784,-24.5889416112989
"ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl",-19.0580487745978,3.06782551421651
"Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C",12.4511484836135,8.79470945053292
"COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O",35.8327362653227,12.6885315719682
"COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-]",1.84399800479193,22.7846610946384
"OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-]",-23.6020228648791,-0.253517529834013
"O=NN(CC(=O)C)COC(=O)C",-0.714712584440252,-40.4728735954855
"COc1ccc(cc1)/C(=C\C(=O)O)/Br",15.2723490499046,-7.28932211201015
"ClC[C@H](O[C@@H](CCl)C)C",-39.2492562405053,-37.6767377307299
"Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2",-9.84541765960502,9.93505589844195
"COC(=O)c1ccc(cc1)C",2.89889950462241,-36.7643076291493
"CC(=O)OCc1ccco1",7.24269394225777,-41.3683352381727
"CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C",-40.9435602719229,-19.4243132604898
"CNS(=O)(=O)c1ccc(cc1)N",2.53696363105962,-30.466715238099
"Cc1c2cccc(c2nc2c1ccc1c2cccc1)C",-17.8379086645598,16.1928949917636
"CCc1ccccc1N",17.1995447457198,-35.188007870502
"C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1",-13.5785125265498,31.1736543746001
"C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2",-26.4443062865925,20.5587963152709
"[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1",-4.06173299020744,-16.1073771179823
"C=CC(=C)CCC=C(C)C",-12.7150248299801,-45.9048985959039
"Cc1cc(cc(c1)C)[N+](=O)[O-]",14.3137388905741,-37.254601145661
"Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O",-29.605697992741,-3.00361658709818
"CCCOC(=O)c1cc(O)c(c(c1)O)O",-6.12879952284054,-18.244302248137
"ClCCN(c1ccc2c(c1)cccc2)CCCl",-19.0018487816573,3.06123212970074
"OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O",10.8636437978063,7.05926982332455
"O=C=Nc1ccc(c(c1)N=C=O)C",4.14189031890512,-34.2228363265621
"COc1ccc2c(c1)[nH]c1c2CCN=C1C",-23.8929441718114,-8.23382109750247
"COc1cccc(c1)/C=C/c1ccc(cc1)N",-5.97531066720614,-5.90849024642732
"OCCN(N=O)CC",29.9926069089265,-30.6046715124097
"Clc1ccc2c(c1)nc(n2C)N",5.6755916248051,-30.1323294938348
"OC(=O)c1cccc(c1C)[N+](=O)[O-]",-56.2360909667603,-6.25002678921758
"ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",6.5430675852031,20.1774430019893
"Oc1ncnc2c1cccc2",14.3595726412098,-26.0295564544399
"O=CC(=C(Cl)Cl)C(Cl)Cl",41.1672973568177,-0.30896881950928
"CC(=O)OCc1ccc2c(c1)OCO2",-4.96657026672153,-26.6884119607632
"ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl",15.1505230275315,-14.0462268947918
"OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1",-27.6954312669247,3.2530057566744
"Nc1ccc2c(c1)cns2",19.6793677381536,-21.7539293221846
"[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2",-0.722250082494597,-9.61268264100067
"Sc1nc2c(s1)cccc2",19.0787645120448,-19.949393250197
"N#CCC[C@](C#N)(CBr)Br",22.2235298205085,-4.56120180832018
"COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-]",-5.81191772110173,-4.17807204409621
"COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",-11.2308982732042,-11.9944405648498
"COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",-11.2308985029643,-11.9944399602508
"CCOc1ccc(cc1)[N+](=O)[O-]",0.941110397652955,-35.7758385600698
"NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1",23.112570029706,27.7447647738132
"Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl",5.8617506885518,-6.69227790711736
"ClCCN(C(=O)NC1CCCCC1)N=O",-10.5072099796849,-7.50021798958013
"Cc1ccccc1N=Nc1ccc(cc1)N(C)C",-4.34272703280313,-1.05503857012783
"[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",-12.8435945225052,33.7498962122364
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-]",-39.1739503875227,-20.1854473507962
"O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3",-16.2862292248545,28.6586960242537
"Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N",-26.4004472366058,-15.7408724522917
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C",20.0289579254488,48.9485841360357
"O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O",-38.2331969714058,22.6000649440673
"CCCC[C@@H](C(=O)O)CC",-9.65619607538015,-44.6675332341671
"Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C",-41.2839419829055,-19.2492193702694
"CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC",22.2564017347124,17.809571440608
"COC(=O)c1ccc(cc1)C=O",3.30594875429566,-36.1543630684835
"CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O",-17.2464292098437,2.84156225261365
"ClC1=CC(=O)C(C1=O)(Cl)Cl",19.7100898551675,-13.212360522293
"O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O",19.8875883335492,49.0607801565126
"N#N=Nc1nc2c(n1C)cccc2",5.23811854689633,-30.4582263003001
"CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C",8.47192633412041,12.5824699831518
"CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1",1.60920950399458,25.7815688749345
"OC(=O)C(CC(=O)O)(CC(=O)O)O",-45.0642569662865,5.80776293707074
"O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-]",4.40398320587219,-15.6803657888218
"CCC(=O)/C=C/C1C(=CCCC1(C)C)C",7.01828772993135,1.67339103576826
"c1ccc(cc1)NNc1ccccc1",-4.26621727725581,-17.1466321751722
"CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1",20.9918422889235,19.1975387221066
"CCCN(CCC)CCC",-22.8838111777061,46.0673880202749
"O=C1NC(=O)C(=C(Cl)Cl)C1",20.9259657641376,-15.3505294317041
"NC(C(=O)O)C(C)C",-21.8815727616073,47.5430215501356
"CCCCCC(=O)OCC=C",-9.47266396683717,-42.4609198179509
"Nc1cccc(c1)C(F)(F)F",16.9536005649545,-28.6690689551843
"COc1cc(ccc1NC(=O)C)[N+](=O)[O-]",-15.0199324758343,-28.0601324124396
"CC(CCC[C@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC2([C@H]3[C@]1(C)CC[C@@H](C3)Br)S(=O)(=O)CCS2(=O)=O)C)C",39.9127201099033,9.49965900689206
"CNS(=O)(=O)c1ccc(cc1)NC(=O)C",-10.4508131397675,-16.9974260359918
"OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O",-16.8195634107223,0.121970650386923
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1",-3.81519046622705,35.0628671089461
"O=NN(c1ccncc1)C",20.7885603176768,-29.9556365468359
"COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC",6.34527019800597,44.2957973543384
"CNC(=O)O/N=C\C(SC)(C)C",-6.85102254761135,-29.6365227999579
"CC(=O)Nc1snc2c1cccc2",5.50642525078397,-18.901703340329
"C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C",35.7790723854037,13.7505141313033
"[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C",-33.8776368395602,31.0840394360582
"OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCc2nc[nH]c2)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(CC(=O)N)NCC(C(=O)N)N)c2nc[nH]c2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O",44.1552243034267,5.69808526509047
"Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",1.95276257437329,-12.3215276539436
"ClC/C(=C(\C(=O)O)/Cl)/C(=O)O",16.1612426023774,-14.7293666295155
"CCCNc1snc2c1cccc2",-6.35989160739882,-24.9253132881703
"N#Cc1ccc2c(c1)nc(n2C)N",4.19709277717191,-28.6162710934044
"O=C(C1OC1)NCc1ccccc1",-4.48994386748646,-29.6272063337213
"[O-][N+](=O)c1cncn1C",28.3930205327874,-19.9306217639318
"O=S1(=O)OCCCO1",29.7690282006309,-16.473466488065
"OC(=O)Cc1ccc(cc1)Cl",15.3757362853834,-23.5851297932798
"Oc1cccc(c1)N(C)C",11.4383421582134,-36.3542517015547
"Nc1c2ccccc2cc2c1cccc2",-56.7228125266678,13.1098283556706
"[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl",12.3999304836248,-19.0859362424699
"CCc1cccc(c1N)CC",-55.4559180210529,-5.52336261900438
"[O-][N+](=O)c1cc2ccccc2cc1C",-12.7875610453141,-24.3631573192913
"CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-]",5.07055684933941,31.2858733819455
"OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O",21.338195611886,48.6412779223998
"CCC(=O)NCc1ccccc1",-4.88146216745071,-30.0263331017867
"ClC[C@H](Cl)C",34.1979283672353,-12.7200534999211
"OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl",-44.1416003499924,14.3525377773348
"O=C1C=CC(=O)C1(Cl)Cl",-56.0273361501294,21.8460485722321
"CNC(=O)N(C(=O)NC)O",-22.8749460404235,46.0799724305886
"[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2",-1.88247698314034,21.5915851170196
"C/C=N\O",38.8990670139514,-7.49167670428929
"Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-5.0488841597737,26.8218209742017
"O(CC1OC1)CCOCC1OC1",-8.49455973545248,-41.4528030313006
"Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O",6.37212114730011,23.7455221789044
"[O-][N+](=O)c1ccc(cc1)Nc1ccccc1",-5.24927474814333,-14.9595368394008
"O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2",-28.6682613821224,7.24824544231773
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1",1.49638289244822,22.6090891538319
"NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O",11.7291474338896,8.18883340962421
"OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O",-2.08304263503337,27.6822282856202
"CCC(=O)C(=O)CC",30.4826428466847,-26.9098015688569
"ClCCSCCCl",-42.9061868401467,-8.52640713190894
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1",4.46510655602067,27.6607582159447
"CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC",-1.99627964069313,3.36561521489049
"CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl",0.972358615049916,-5.2707905251856
"CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O",13.9130261191049,14.9294017455702
"[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-]",-3.42631214774463,-5.67039229413873
"[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O",-2.60770408766518,-10.0233664543394
"Oc1cc2ccccc2c(c1)O",6.55273936939086,-27.6489681230745
"O=C/C(=C\c1ccccc1)/C",1.60346432899889,-37.6359495061689
"Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C",-18.1680125549609,15.1576784253829
"Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O",-21.6195200323562,9.47672235025753
"COc1ccc2c(c1)ccc(c2)C(C(=O)O)C",-20.39050917291,-6.88245663917469
"COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2",11.5259112439622,31.3346600976957
"OC(=O)/C(=C(/C(=O)O)\C)/Cl",23.7243417168059,-17.9049603673396
"Clc1ccc(c(c1)C)O",21.9015847802325,-23.7229352807589
"CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C",39.404491483974,24.8023567961863
"Fc1ccccc1C(=O)c1c(C)nn(c1N)C",-16.0271799563183,-11.9622534846894
"C1C/C=C/CCC2C(CC/C=C\1)O2",-19.5551197833636,-5.03133554612023
"[O-][n+]1cnc2c(c1N)[nH]cn2",20.6499421064584,-24.8074499555494
"CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N",-12.1029617437139,6.50635340386923
"COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC",-57.7323479924492,-7.67011497683592
"Clc1ccc(c(c1)Cl)N",21.5926231531964,-16.1614274247484
"CCCCCCCCCCCCCCCCCCCCCCCCCCCCO",-38.0717645879064,21.2398716152926
"CC(=C)C#N",38.4575945240335,-12.41857325568
"NCCc1c[nH]c2c1cccc2",-10.0047435788172,-32.7161136188752
"CC1=Nc2c(C1(C)C)cccc2",-18.4638348188913,-34.835986837389
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1",4.37513300659953,27.6298780955031
"BrC/C=C\CBr",24.3153621071284,-6.4697142027936
"CCCCN1C2C1c1ccccc1-c1c2cccc1",-12.9463327911374,19.2826246226451
"Clc1ccc2c(c1)nsc2N",16.0106444096638,-19.246796819458
"CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2",15.0689318946904,29.2698255855461
"C[C@@H](ON=O)CC",34.4018071870543,-25.030719035438
"CC(C(=O)Nc1ccccc1)C",-5.634764724946,-29.4501531507645
"[O-][N+](=O)c1c(C)cc(c2c1nsn2)C",2.80913617600026,-23.0407352955592
"Clc1ccc(c(c1)N)Cl",21.6384828838638,-16.2819817227517
"[O-][N+](=O)c1ccccc1/C=C/c1ccccn1",-3.92880349473765,-10.9033806620943
"Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C",-18.0901467801416,14.9161577802871
"CCOc1ccccc1OCC1CNCCO1",2.53493231387767,3.28962605143124
"CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O",11.1284300156785,44.6349701817333
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3",-7.85115615862836,23.8782640606941
"c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2",-13.1375487227414,30.6497720604165
"OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",-47.1190271950947,5.3625983207446
"CCN([N+](=O)[O-])CCO[N+](=O)[O-]",-0.198348026191947,-41.4662661387635
"OC(=O)CC[C@@H](C(=O)O)NC(=O)c1cc(Cl)c(c(c1)Cl)N(Cc1cnc2c(n1)c(N)nc(n2)N)C",14.8653019591938,29.2903859964316
"Nc1cc(cc(c1O)Cl)[N+](=O)[O-]",13.4163960041595,-20.6859713693513
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O",-21.6280030729239,9.33149367171863
"Cc1cccc2c1cc1ccc3c(c1c2)cccc3",-26.4327031686111,9.30564167962677
"Cc1cc2CCCc2c2c1c1ccccc1cc2",-24.5519017326644,11.1525453425919
"CON(C(=O)Nc1ccc(cc1)Br)C",13.8259120155416,-6.20460231795102
"OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C",-25.29798622397,42.7347274741555
"[O-][N+](=O)c1ccc(c(c1)Cl)N",16.8043437487939,-21.2870232763785
"Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3",-55.2353277635933,25.540217842756
"Clc1cnc2c(c1)cccc2",12.972949874042,-24.1192151022448
"COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC",-0.975831883402674,-14.1040912351234
"C1CCC2C(C1)CC1(CC2)CO1",-24.4106896221271,-34.9268576585659
"Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1",38.1999447098933,13.0536735077454
"Oc1nnc(c(n1)O)C",29.0247885209993,-20.0329742675498
"Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2",-5.66142733322572,6.95159133841108
"OCC(C(C(C(C=O)O)O)O)O",-17.0691232457893,-36.3362395660312
"Oc1cc2ccccc2c2c1cccc2",-22.8568235466865,-18.2318674386157
"NCC1(C)CC(N)CC(C1)(C)C",-26.6841672734045,-34.9335581726322
"OC(=O)CCCCCCCCC(=O)O",-14.9072235494998,-43.5425141363046
"Nc1ccc(c(c1)N)O",22.742275246119,-28.2702687475771
"O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O",11.0998035380803,6.67071126466146
"OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1",-21.2591269506109,20.3150425195696
"CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C",4.12766206188931,15.457278894214
"Cc1ccc2c(c1)nc([nH]2)N",9.69035433328083,-29.2798986220162
"Oc1ncc(cc1N)c1ccncc1",-10.0968906147999,-27.2452842053904
"ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl",18.5039112111507,0.37008987372854
"[O-][N+](=O)OCCN([N+](=O)[O-])C",9.95544425701125,-44.572755647829
"BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-18.4637921136231,31.4769542794935
"Cc1ccc(c2c1ccc1c2cccc1)C",-24.9929879534301,-6.29637791102963
"C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1",-56.0011272638977,21.9499336999937
"CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C",27.6752300082926,18.0999879162358
"CNC(=O)N(c1nc2c(s1)cccc2)C",-6.69250849242908,-15.390395137431
"COC1=CC=CC=CC1",18.3166711159432,-33.8431110832015
"CC(N1C(=O)c2ccccc2NS1(=O)=O)C",-27.7470337392196,-11.2527749292895
"CC(c1ccccc1)CN=N#N",-8.72918321961346,-34.4177650001168
"ClCCN(P(=O)(O)N)CCCl",-45.0610645123818,5.80730847376637
"O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1",-32.6124173986034,3.08049281136673
"CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C",-0.331559234827329,25.8787971652776
"CCc1cccc2c1[nH]c1c2CCOC1(C)CC",-11.4718927680721,23.4328085454787
"O=Cc1ccccc1C",20.0336605622989,-28.0654523556337
"Oc1ccc2c(c1)oc(=O)cc2C",3.7151222178164,-26.9349206681769
"CS(=O)(=O)C",55.6889609340764,-3.01346882358175
"O=NN(C(=O)Oc1cccc2c1cccc2)C",-2.80597770030562,-11.8636674595654
"O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-]",-20.169915085885,10.6304671205552
"CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2",-21.5273680303017,2.33726220107625
"Oc1ccc(cc1)c1ccc(cc1C)N",-20.2673512720891,-13.1123660052271
"Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2",-6.79182767673612,3.60652107745343
"ClCc1c2ccccc2c(c2c1cccc2)C",-55.6207745658904,4.58198619715311
"OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C",20.0147113335569,48.9577305732691
"c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1",-11.5407339479076,34.3978338105624
"CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-]",-0.602467917798711,24.8607687377598
"Cc1ccc(cc1)/C=C/c1ccc(cc1)N",-5.71234048201896,-8.55159757519146
"[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-]",6.53080629873555,-32.0538852617239
"Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl",6.23510628532072,-7.17931325296785
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-]",-39.1744098453423,-20.1860924793732
"c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3",-19.2916231773481,23.2905361694283
"ClCSP(=S)(OCC(C)C)OCC(C)C",-45.0646543596033,5.81005046183802
"[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",-28.4892673680407,15.2840227137491
"CN(P(=O)(N(C)C)N(C)C)C",38.0730230418441,0.434280495531311
"OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-]",-11.9906141818916,33.0371068139449
"Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-26.1486716138767,19.7708019034875
"CC(=O)/C=C/c1ccco1",7.24169252256143,-41.1488522832664
"CNC(=S)N(C)C",32.0540778956311,-28.5252906153018
"Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl",2.90601475753979,27.5621364995817
"OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C",-13.5176675855278,22.1256807925504
"O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1",12.6619245512916,18.5699452881414
"O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1",-8.86556655022496,11.4976541074683
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C",-25.3999230467415,-12.6707563151056
"Cc1ccc2c(c1)nccc2",9.03489186785522,-29.0575374149752
"OC(=O)Cc1ccc(cc1)[N+](=O)[O-]",3.12720552078204,-34.828930963244
"OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1",36.6600774080642,13.3845898256701
"CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2",-6.66791747210981,0.848052129811263
"O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C",13.1303201833845,13.0576706003481
"CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C",8.74169184477564,16.2099946371415
"NCCc1cc(O)c(cc1O)O",-8.60410112925738,-34.6697506291282
"OC(=O)COc1ccccc1",6.93191860841157,-40.061387965522
"CC(=O)OCC=C",35.4317844451735,-21.6730526733181
"[O-][N+](=O)c1ccccc1Br",22.3008393858274,-8.69103122933599
"CCSC(=O)N1CCCCCC1",-22.4759774380033,-24.0155011277324
"COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O",2.51458539902814,33.3568131138018
"ClCc1ccc(cc1)C#N",18.9532352113434,-23.9036090649968
"ClCCOP(OCCCl)OCCCl",-23.8713060894177,44.6552911438613
"CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C",-24.8578128883512,43.3315673556435
"Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",-6.83498985701872,3.73437550524111
"Oc1c2cc(N)c(cc2cc(c1N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O",29.7783624602524,14.9900368854345
"CCS(=O)CCSP(=O)(OC)OC",-2.92927452637891,-21.5791278407814
"COP(=S)(SCC(=O)N(C=O)C)OC",-2.81172041622027,-21.6075989315623
"Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O",-9.5734226323805,1.6906770456579
"[O-][N+](=O)c1ccc(c(c1)C(=O)O)C",6.00338186241186,-31.6318248310615
"OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-]",-23.6590399931637,-0.273718756051421
"COP(=S)(Oc1ccc(c(c1)C)N)OC",-11.2784984350338,-12.1571434830946
"[O-][N+](=O)[CH-]C",38.2399242248161,-8.00987622140956
"O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]",-7.86975715109834,-10.5928384423275
"COc1ccc(cc1)C=O",19.5513094298974,-31.077025230851
"c1cc2ccc3c4c2c(n1)ccc4ccc3",-34.3496705451451,-5.28017560580577
"Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC",6.71852902301328,-4.7391209424111
"Cc1cnc2c(c1)cccc2",9.14882867236546,-29.0783274172854
"COc1cc(N=Nc2ccccc2)ccc1N",-5.6551330857442,-10.0320326062004
"[O-][N+](=O)c1c(C)ccc2c1cccc2",-13.6990859885065,-24.4967413661375
"OCC([N+](=O)[O-])(CO)Br",22.5757142279934,-8.72149912383051
"OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",8.75080150759294,-38.9822326723069
"CCc1ccccc1O",17.921011165818,-33.9987729274137
"OCC(=O)Nc1c(CC)cccc1CC",-18.2731841495183,-4.48113842357167
"c1ccc2c(c1)c(OCC1CO1)ns2",-3.83884697236519,-25.3302448505093
"C1CCO1",-56.1460757266947,21.3615294843471
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC",17.3944881014832,27.9704172030341
"ClCC(=C)Cl",33.4665378153211,-9.12236880425715
"COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C",0.565579404308226,39.772196185867
"CN(CC[C@@H](N(C)C)C)C",-14.4284758059863,-45.2514607351824
"O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O",1.14078086968034,-14.0843315527277
"CN(/C=N/c1ccc(cc1C)Cl)C",-6.56179070350796,-18.6555336352207
"O=Nc1cccc(c1C)[N+](=O)[O-]",13.6853742489682,-29.9212835135536
"[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N",-9.57525713136379,0.819587461630243
"COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O",40.380586780364,7.44275690716626
"Nc1[nH]nc(n1)N",-43.3797441848289,-7.63293623240525
"Nc1ccc2c(c1)nc1c(c2)cccc1",-18.8815383794712,-19.8475227141767
"CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2",-21.4598244188574,2.3353880478456
"Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1",-3.95465887972987,19.9343461889038
"CCCCCCCCCC",-14.3936235752079,-43.7562134691974
"CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C",-0.282746737727942,26.028750211606
"NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C",7.49687225053248,10.5608570791697
"O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1",24.1264342271781,23.5825900047061
"BrC1C(Cl)C(Br)C(C(C1Br)Br)Br",21.0510710245422,0.841256536596746
"NCCNCCNCCNCCNCCN",10.1676283823629,2.06761430530085
"O=C1CCCCCO1",27.3028857947984,-35.9339949994796
"Oc1cccc(c1)Cl",53.0204398563547,-1.19267319749947
"Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3",-13.8726531705303,25.6980091703858
"O=Nc1cc2OCOc2cc1O",15.0355739642943,-24.5164439035232
"NC(=S)Nc1ccccc1",7.59311262513216,-39.9960879046598
"NCc1cccc(c1)CN",39.2596743046273,0.150765016516043
"NCc1ccc(cc1)CN",-1.95794013429392,-38.3537416299688
"CCCCC/C(=C/c1ccccc1)/C=O",-12.034928866856,-5.86813470671206
"OCCN(CC(=O)O)N=O",10.0850670905817,-44.1130796300538
"Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3",-26.0895069910733,18.452367697734
"CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C",7.06191645974339,10.986743586522
"OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C",-2.65952721014584,18.6714699311972
"C=CCc1ccc(c(c1)O)O",1.81073952083169,-36.9002167399517
"ClCC(=O)OC(C)C",29.531503662748,-28.0415606658466
"Clc1ccc2c(c1)nc([nH]2)C",13.9271920777044,-24.0099860298122
"Oc1ccccc1",32.2732940034953,-16.4751863871844
"CC[C@H]([N+](=O)[O-])[C@H](O)C",41.1648999811213,-0.308446682383678
"OCC(CBr)(CBr)CO",41.1744767309516,-0.31081258227958
"Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]",10.8276519033289,-19.9060696380086
"CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]",-16.6419798310474,-8.21710085245209
"NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O",39.1992659268084,13.367911917054
"[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]",-11.2760815581629,-0.0853108288884993
"[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C",-3.52513975775145,0.0971240131551148
"OCc1ccc(cc1)C#N",20.7888266961424,-28.1498693586241
"CCc1ccc(nc1)C",14.4838048250546,-34.7469496016029
"[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2",-1.71215331634803,-6.35498979202949
"[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-]",-25.3093583132306,1.92400987339148
"COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O",-21.5677698230222,10.2045330885992
"[O-][N+](=O)/C=C/c1ccccc1",7.36304672602636,-39.9583283066396
"CC(=C)[C@@H]1CC=C(C(=O)C1)C",-19.8122608583272,-35.1191835560331
"CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O",10.3810713516127,34.6377326870291
"OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-13.9369845419878,25.4999562054575
"Fc1cnc2c(c1)ccc1c2cccc1",-14.3900553335724,-21.7963559898118
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC",-3.12998491875581,-26.5785031210079
"CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1",-15.6024927609871,6.3603268026088
"ClCC(CCl)O",-19.1407129736926,55.0156600170415
"NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F",7.06613762189275,28.6493581077401
"CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F",34.5310751596939,19.4482566169614
"CCCC(=O)Cl",34.8762365074057,-17.5842913447727
"COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O",18.9229059587021,33.5070168077316
"CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC",8.06262650863971,8.63940346657352
"Nc1nnc(s1)S",-43.6713089899877,-7.54777807552536
"[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1",-13.1444556772876,14.1340024982623
"Nc1c(C)n(n(c1=O)c1ccccc1)C",-21.6439756425454,-26.8409398427897
"OC(C(Cl)(Cl)Cl)O",30.068671600405,-9.95243552200133
"COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2",-13.8405950165044,-1.94911528583331
"O=NN(CC(=O)C)CC(=O)C",38.0904454736843,0.432085379774739
"[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-4.78011485859672,28.4423786053504
"ClCC(=O)Nc1snc2c1cc(Cl)cc2",4.85628402828038,-15.0234611404272
"Cn1ccnc1S",-43.2950564918527,-7.68633987453194
"OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-]",-19.6581738101605,-21.9744784045021
"OCC#CCO",38.2028296599658,-18.2083095842441
"OC(=O)CCc1ccccc1",1.82392147670572,-37.3126098969983
"O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1",-33.8578044632052,-2.8211012175548
"OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C",5.78341072253026,0.625273838899805
"CN(N=O)CC",-19.0850032603212,55.6366857831915
"CC(COC(=O)CCCCC(=O)OCC(C)C)C",9.05439620134987,2.55029939790098
"Oc1nc(O)nc(c1)C(=O)O",22.0090893215656,-21.1432180318047
"C(COC[C@@H]1OC1)CCOC[C@@H]1OC1",-14.3256563478221,-42.8081348792702
"COc1nsc2c1cc(OCC1CO1)cc2",-1.70631533380361,-13.9299374581658
"CCN=[N+](CC)[O-]",31.6006278963759,-25.8633811854417
"CCCC(=O)Nc1snc2c1cc(Cl)cc2",0.109970394927103,-11.1258466271088
"Clc1cccc(c1)C(F)(F)F",16.9158556274348,-20.6278535340564
"Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N",-45.0649513862349,5.8098563442831
"ClC(=O)c1cccc(c1)[N+](=O)[O-]",37.3729039360593,0.571358143233691
"C=CCc1cc(OC)c2c(c1)OCO2",-15.7686916488631,-27.6551842932999
"Nc1ccccc1SCSc1ccccc1N",-35.7066348253732,26.0983980338772
"O=NN(c1ccccn1)C",21.1500279074946,-29.803540399298
"Nc1ccc2c(-c3ccccc3C2)c1",-21.07359239094,-20.4592563929682
"NCCCNCCCCN(N(N=O)O)CCCN",10.6237635018773,3.80004164601285
"[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1",-4.12238049386566,-10.9092861940684
"ClC=C(C)C",37.4000729192157,-14.4157103315285
"CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C",3.60944025571034,6.87912641495881
"CCOCOCC",-41.9425787097719,-8.2039228734221
"OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@]3([C@H]4C[C@@H]4[C@@H]3[C@H](C)[C@H]3N4C[C@@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O",41.9708530246332,6.1312474151262
"C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C",44.5315652054852,5.63987200020268
"c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1",-24.9724681127996,43.1701590475828
"CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC",-38.0890953803013,21.1839497350106
"CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C",-1.79289378830109,-14.8131571834775
"OCCN(C(C)(C)C)CCO",-45.061231322849,5.80731427135486
"BrCC1=C(Br)C(=O)OC1O",22.512778171813,-3.1494959112326
"COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",3.70977807909875,22.0296902780379
"CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C",-57.695248932896,-7.63181597390122
"CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O",-6.23209173755935,33.3802080072296
"CCC1(C(=O)NCNC1=O)c1ccccc1",-26.5257685098599,-7.00298088903141
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2",-20.4004772851404,26.7297749369387
"OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1",-22.7337143209264,7.00506118667996
"O=NN1CCC[C@@H](C1)C",24.9830009089374,-38.3589597482039
"CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N",34.9054503605718,16.8935324299107
"CCOC(C)(C)C",17.0003239205578,-38.0139692736524
"OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO",-0.319547488606582,23.6504307069171
"ClC(=O)Cc1ccccc1",17.0746471938952,-25.3339629880238
"CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O",0.604541399041516,38.5244670980908
"BrCC(=O)c1ccccc1",20.7603960842747,-7.77253434371397
"Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-]",-13.0032710845758,-24.3695179020062
"ONc1ccccc1C",19.9614450497049,-32.8166731745742
"COc1cc(/C=C/C(=O)O)ccc1O",-5.67902570600427,-27.1135324224456
"O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C",5.96150448203345,3.01987362833229
"Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1",-5.9885795111429,33.1747537859773
"O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1",-24.6180951390606,17.3820382192333
"C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O",2.39560968749209,45.5876507743684
"CCC(C)(C)C",26.5294546032508,-38.8423242258948
"c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1",-19.2887306864449,23.4443442347487
"[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-]",-19.5134266390365,10.4034738397906
"OC[C@H](CN(C[C@H](O)C)N=O)O",-10.1583571257577,-43.1926981690236
"CC(COC(=O)c1ccccc1N)C",-7.7392605898411,-16.8302968896684
"COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",3.73392828903181,22.0432143162001
"CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C",-5.3541150713466,44.4693953287377
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-20.9838414005376,25.9480760247114
"OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2",-6.37582726218569,33.8981369552629
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]",-12.7423214112584,34.517991819084
"COC(=O)C(Cc1ccc(cc1)Cl)N",-10.375018967746,-17.0152442376683
"c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1",-10.8224112061833,33.6321618426393
"OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1",-10.903881630518,21.1450083918824
"Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C",-18.2170416532845,15.3483087620179
"COc1ccc2c(c1)ccc(c2)CCC(=O)C",-13.7124773055123,-2.40869525782595
"CC(COS(=O)(=O)C)C",2.69252761680242,-44.0788071291521
"[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O",6.71360834861687,-22.1455884680857
"CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl",6.93901008555015,-7.6475436563515
"Cc1ccc2c3c1ccc1c3c(cc2)ccc1",-33.5311851620692,-1.64034272234668
"CN([N+](=O)[O-])C",37.6201658623666,-14.3106251070595
"Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",-35.7133954953482,26.1052004569918
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O",-19.7708763804921,18.4250416431459
"CCCCN(CC(OCc1ccccc1)CO)N=O",8.45658400626221,5.23124370727023
"Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",-0.465920994378999,-8.6577094753986
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2",-24.9580842170654,12.9540322137318
"OC1=C(O)C(=O)C1=O",33.3185273061685,-14.1996403087967
"ClCCN(c1ccc(cc1)CCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)N2)CCCl",40.444710208094,23.2083109093718
"Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1",-3.69663253324536,31.1842695628018
"ONc1cc[n+](c2c1cccc2)[O-]",4.16447737211229,-27.2087105216472
"CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",-20.2459478498693,14.1076218942996
"[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-]",-25.2191344918816,2.02673999157842
"CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O",-47.8702123102246,4.62603673868188
"[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N",-10.7724237778612,0.488931835666896
"OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O",-3.5422947127879,6.5392088729486
"ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC",11.4373514195957,32.7625065920495
"N#Cc1c(Cl)cccc1Cl",19.5142412631192,-15.4779089031288
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3",-33.3707682841751,1.24605386685901
"O=NN1CCC[C@@H](C1)Cl",26.1420179868131,-35.9949011765853
"Cn1c(N)nc2c1cc1ccccc1c2",-20.3624669041043,-19.1327404770508
"CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O",-20.0736177974107,15.2622786340642
"CC(OC(=O)CC(=O)OC(C)C)C",-33.5991339703226,30.8941534289356
"Oc1ncnc(c1)O",53.0205295924729,-1.17643587777062
"Cc1ccccc1N=Nc1ccc(c(c1N)C)N",-3.02388281247225,-0.122632433369225
"NS(=O)(=O)c1cccc2c1nccc2",-12.0733996755627,-20.9118210689981
"OCc1ccc(cc1)C(F)(F)F",5.79165482002723,-34.9465271707088
"Clc1cc(Cl)c(c(c1)Cl)Cl",18.1654367064699,-13.2582826499603
"Sc1[nH]cnc2-c1ncn2",22.5903899771344,-17.9417648718233
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C",-6.53902727109855,33.7416119729136
"Ic1cccc(c1)[N+](=O)[O-]",21.5305944570261,-3.9201183362639
"COC(=O)c1ccc(cc1)C(=O)OC",-6.03200491963827,-27.1590705901051
"NNc1nncc2c1cccn2",9.15198655216183,-31.209124079081
"O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O",0.842332559067847,18.0990875198068
"NNc1ccccc1[N+](=O)[O-]",15.4200632989567,-30.5987108754232
"Cc1c(N)cccc1Cl",-60.6421214829546,10.326360171482
"CCCC(=O)C",34.2865693222284,-23.9517173199234
"OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1",-17.5890836124857,16.6331178513223
"CC(=C)C1CCC2(C(C1)O2)C",-20.4807057417966,-34.6322865069782
"O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1",3.53997849434412,5.0946329715913
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1",-12.654861593178,34.7316724418491
"C/C=C/c1ccc2c(c1)OCO2",0.516855313162615,-34.4585245606829
"c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1",-6.78972352030681,31.399978733242
"CC1=CC[C@H]2C[C@@H]1C2(C)C",-22.3064007794825,-36.4330372994236
"OC1C=Cc2c(C1O)c1cccnc1cc2",-24.8764185402728,-12.2321818816053
"Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl",16.6832570669273,-14.1732038530468
"O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2",-55.9991255335034,21.9580433986835
"CN1CCN=N1",35.8107497323577,-16.2244750109128
"COCCCN",33.7179543650009,-24.6862087188961
"Clc1ccc2c(n1)cccc2",12.9339292072071,-24.1251267985792
"OC1C=CC2=C(C1O)c1cccc3c1c2ccc3",-31.6503980084517,1.99771026936704
"CCCC(=O)Nc1snc2c1cccc2",-7.37725377228877,-15.1363107976198
"CC1=CC[C@H](CC1)C(=C)C",-20.0142777924881,-34.9956179278533
"O=C(C(=O)c1ccccc1)c1ccccc1",-3.58358018870477,-14.7906319677966
"Nc1cccc2-c3c4c(-c12)cccc4ccc3",-33.3003154699413,-2.16762826325939
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl",0.0643124174517699,7.16266905076304
"OC(=O)COc1ccc2c(c1)cccc2",-8.9769219569088,-25.9784272479271
"C=COC(=O)C=C",38.040904392689,-19.1601406068778
"C1CCc2c(C1)cccc2",-60.3299185171484,10.5299078274091
"C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C",36.2234902240708,23.375195883363
"CCCCCCCCCCCCCN1CC(C)OC(C1)C",20.6992103371449,16.6713668836952
"Nc1ccc2c(c1)nccc2",10.5208802550747,-28.4845372549687
"[O-][N+](=O)c1ccc(o1)/C(=N/O)/N",9.36062663238514,-40.1571956217012
"c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2",-21.3573820310334,27.9940428909998
"BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-33.0181506395663,7.20532204136841
"CCCBr",27.2032330909592,-7.02775424404582
"O=C1NCCN1c1ncc(s1)[N+](=O)[O-]",5.78652583506077,-18.4693074991014
"Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2",-6.75346111666907,6.79996692311229
"CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC",22.2800073843621,21.4400564705887
"NCCO",38.8382853748145,-10.5503853270331
"CCCCCCCCCCCCCCCCN",-35.5831568711464,23.9515923216166
"ONc1ccccc1c1ccccc1",-13.3107709977671,-27.1944064526612
"COc1cc2nc3cc(N)ccc3nc2cc1N",-11.1715032571599,-2.27771650917802
"Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",-24.5215416970964,23.1550273737709
"ONc1ncnc2c1ncn2Cc1ccccc1",-13.3867772431753,-9.93354298302012
"Nc1nc2c(s1)ccc1c2cccn1",1.77465987140245,-24.3890051538268
"O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1",12.2348885746736,26.677484016425
"OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3",-7.37957021210918,30.2534659441896
"COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C",-20.3403667366532,13.1522092804807
"CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",14.0357899091505,14.8862967955455
"Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-26.3898983115829,9.46233042920512
"OC1C2OC2c2c(C1O)ccc1c2nccc1",-26.4566702428949,-10.2694460754981
"OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl",15.28872941592,-14.3188928640588
"C1CN1c1nc(nc(n1)N1CC1)N1CC1",-9.83284506917932,-11.1763920136633
"O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-]",-10.5014520888548,-3.06172918879938
"CCCCCCC(=O)O",-4.43197648509213,-43.4623867568498
"[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]",-7.49551803940111,8.39915706276357
"OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1",-5.98086841861172,31.49295927569
"OC1c2ccccc2Oc2c1cccc2",-56.7230593489634,13.1081527760833
"CCN(c1ccc(c(c1)O)N=O)CC",-20.5857325192633,-28.3180713580649
"COc1nsc2c1cccc2[N+](=O)[O-]",5.84629962264369,-19.7709900268492
"CN1CCC=C2C1CCc1c2nc(s1)N",-27.4061467359969,-8.1125739535687
"C[C@]1(N)CC[C@H](CC1)C(N)(C)C",-25.3370100305272,-34.2450918583224
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2",-18.1992024021879,27.4772145329314
"CC(CCCCCCCOC(=O)C(=C)C)C",9.35162135864606,2.12918302799231
"CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1",0.277645382405087,34.2941165434893
"[O-][N+](=O)c1ccc(c(c1)N)O",17.9135364411008,-28.1198618827635
"CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C",3.9500751835889,14.6548426283045
"CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC",-11.8671746517734,11.947980694306
"OC(=O)C1(N)CCCC1",25.4153716331909,-37.8244488119706
"c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4",-25.6422582109397,16.6134710520007
"O=c1c2cccc3c2c2c1cccc2cc3",-55.2358601036766,25.5378979177789
"[O-][N+](=O)c1ccc2c(c1)NCC2",7.43419287625708,-29.1214511125447
"COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",-7.1438630760452,6.8300544796143
"C1CCCO1",37.2216003739741,-15.7692622171998
"C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O",9.8908652489703,42.9505985815269
"OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO",7.67078654283783,13.5042105559026
"BrCC(=O)c1ccc(cc1)Br",20.7531664744993,-5.0588547898291
"CCCC(=O)Nc1snc2c1cc(C)cc2",-8.50330165209433,-9.25130623209261
"OCCCCCCC/C=C/C=C/C",-33.3441734364332,30.709472771874
"BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br",-40.1214860444631,-18.3766414243405
"OC(=O)/C=C/C(=O)CC(=O)C",7.63212008166589,-41.3602140219142
"CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C",-37.0306305277142,22.9729958273952
"C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C",12.7363188855269,14.479990281176
"Clc1ccccc1Cl",28.1753392386231,-13.6898831399605
"O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2",3.07733705945025,0.937391407605015
"ClCC(=O)Nc1snc2c1cccc2",4.9340728205609,-16.6347588720561
"ClCCN(C)C",34.4691961206382,-26.2790075684639
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O",-24.8002711139593,-14.5718492331628
"ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3",-8.89797792483578,11.8942492485808
"OCCOCCO",-42.2848546273024,-8.11700064328281
"CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C",-1.4711138510612,-1.05104294021114
"Fc1ccccc1",32.5575803642088,-15.6868045693171
"CC12CCC(C2(C)C)CC1(C)O",-25.1444411303694,-36.4430351032614
"Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O",-12.9823528276867,7.38874112338149
"C=CC(=O)OCCOCCOC(=O)C=C",-34.1318047906859,28.1070387637111
"OCCCc1ccccc1",0.713443025999389,-37.7495758699255
"OCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-31.7785242863195,1.89639846327609
"CCC(C1NC(=O)C(=C1O)C(=O)C)C",-22.5386640563652,-27.2786635712229
"Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-23.6234322010112,24.3481789711578
"CCCN(C(=O)SCC)CCC",-14.0188321849108,-7.30093188605878
"O=NN(C(=O)N)C",35.2908234549874,-16.1089951707713
"C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1",-45.0642718163601,5.8077617076029
"C[C@@H]1CNC[C@H](O1)C",52.9470652350799,-1.68662406138252
"N#Cc1ccccc1",29.9491523148911,-17.9386148619526
"Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2",-10.9531567420439,-1.05834184552341
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-]",-19.4699341551972,9.95711549916445
"Nc1ccc(cc1)O",28.2658174459762,-21.1448421567004
"ClCc1ccc(cc1)Cl",21.0100465730748,-19.1723477876515
"CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1",2.39571238739615,5.13352088277011
"CC[C@@H](NCCN[C@@H](CO)CC)CO",9.57030079257053,0.699131852233814
"Nc1cc(N)c(cc1N=Nc1ccccc1C)C",-3.00017185367916,-0.0908861755545865
"CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C",27.0350492601432,26.5434423611791
"[O-][n+]1cccc(c1)C1CCC(=O)N1C",-18.6658847280056,-30.9823989871891
"NC(=N)C(N=NC(C(=N)N)(C)C)(C)C",-14.7469031929479,-4.39139469694604
"Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1",3.55185287285897,-11.9209447146754
"O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-]",-4.67979119718459,-26.4758708383195
"[O-][N+](=O)c1ccc(c2c1cccc2)C",-13.7528013262052,-24.5671293570531
"C=CCc1ccc(c(c1)OC)OC",-16.0037852851913,-27.8577991880511
"[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1",-25.6479243869904,-13.1196683289909
"c1ccc2-c3c(Cc2c1)cccc3",-33.7642406419122,30.9970217416561
"COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O",-1.24012592208033,31.4549158007088
"Oc1nc(Cl)nc(n1)Cl",24.404226210252,-13.9982483800773
"C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O",20.0687576391524,48.9331227361674
"OC1COC(=C(C1=O)O)C",18.0687114856873,-30.002361445262
"Cc1ccc(c(c1)N)C",18.0950249596867,-35.1869521599325
"Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N",-0.0702106165175807,31.502435617816
"ClCCNCCCNc1c2ccccc2nc2c1cccc2",6.54417233256759,13.8979697371978
"Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1",5.00989725293173,-8.78153680097521
"CSCC(C(=O)O)NC(=O)C(SC)(C)C",-16.9720532262725,-3.13238128233962
"O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C",-7.41882375176369,31.9612789802199
"COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO",34.2841012837302,15.1553350373507
"CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C",42.6132893291674,6.31246477366496
"CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C",-11.1919228458397,10.4614286680942
"CCC(OS(=O)(=O)C)C",0.357365342354785,-43.2226844263168
"n1ccc(cc1)c1ccccn1",3.24117250950884,-33.867511392153
"O=C(c1ccccc1)OOC(=O)c1ccccc1",-2.73169986083896,-10.2704387696599
"O=Cc1cccc(c1)[N+](=O)[O-]",19.8211503815801,-23.878312813987
"Cc1ccc(cc1)C(C)(C)C",-20.089492055996,-34.2204103269303
"O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C",22.065828611381,21.2943588204933
"COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC",21.7726693902402,32.814607567414
"COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4",-8.26487645486285,26.6939476806163
"BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3",-11.5783621413304,29.4668170152076
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1",-19.4984200488349,22.6066007296401
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1",12.9370599458494,28.808995343113
"C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O",-26.6450524601498,10.8464553587167
"OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO",-15.0707313470223,4.327745604737
"CC(=O)CCl",35.4031802825128,-9.45755994966476
"O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl",2.20997024390637,-6.98328155607286
"Cc1cccc(c1)[N+](=O)[O-]",19.9084982744634,-28.7514537273407
"CN(CCC=C1c2ccccc2CCc2c1cccc2)C",1.02032954649546,37.1401407548228
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-]",1.94117880045087,-8.82180760566701
"BrCC1=C(Br)C(=O)OC1",22.5757873484815,-3.39953953326566
"ONc1cnc2c(c1)nc1n2cccc1",-9.36448786462937,-24.1903856680936
"Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",7.19553077027324,-18.0908980041559
"CC(C#N)C=C",-19.1503105745249,55.5039718993129
"O=C1c2ccccc2C(=O)c2c1ccc(c2O)O",-27.3011950171822,-14.2325691885826
"O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N",5.17612284900138,19.7094352745703
"Nc1cccc2c1c1ccccc1cc2",-23.2717758095193,-17.7369234898465
"Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O",-6.71859372842111,6.70158490689719
"CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C",23.6565590968641,24.1289076030315
"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-]",-12.7627149489528,34.4448313523986
"O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2",1.76057175989355,0.762824341696678
"Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O",-38.0552345232168,21.6329631044775
"O/N=C(/c1ccc(c(c1)O)O)\N",6.83710643754922,-34.6277778902671
"O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2",9.68478919243482,28.7295893124168
"CC(=O)Nc1ccc(c(c1)N)C",-7.99500404793589,-33.1651358738779
"c1cnc2c(c1)CCC1C2O1",8.9556202951214,-26.9975636072852
"CCOP(=S)(OCC(C)C)SCCl",-11.2216619515978,-12.8007123613828
"OC(=O)CNCP(=O)(O)O",9.28567566341265,-43.2993857572081
"C(C1OC1)Cc1ccccc1",-5.31441968491767,-34.1835552640615
"OC(=O)c1ccc(cc1)C",19.1562677173776,-31.1771022666327
"NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C",33.1696011156531,16.3966401410669
"ClCCC(CBr)Br",22.6799509173185,-4.5409315256066
"COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-]",15.9342668422187,-6.39520717257074
"CCOc1ccc(cc1)N=O",4.34603281844724,-39.1797093770398
"O/N=C/C1N(CCN(C)C)C=CN1C",-14.425524025828,-5.8453477079333
"ClC[C@@H](CBr)Cl",-18.8154340411607,53.8219427682781
"CC(c1ccccc1)Br",21.0412154283858,-7.82495779129444
"O=Cc1ccccc1Cl",23.9872494783691,-18.8027867606811
"CCCCCCCCCCCCN(N=O)C",10.4554763486468,2.76250726918303
"CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC",38.0478619489949,11.0698865681721
"Nc1ccc(c(c1)[N+](=O)[O-])C",11.9373703814071,-33.1594984240148
"ClC[C@H]1CO1",35.5960054786423,-9.26995662328436
"CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC",-53.7233431216584,3.52575838650187
"COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O",2.84007580988156,15.5351926818717
"COC(=O)C(=C)Cl",37.6116837969958,-20.1967662435384
"CNC(=O)ON(C(=O)NC)C(=O)NC",-7.70965245847001,-20.6515848340911
"COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O",-10.9506893447671,21.0904272246347
"ON1C(C)(C)CCCC1(C)C",-55.4495312264868,-5.51578985492655
"c1cnc2c(c1)c1CCC3C(c1cc2)O3",-23.3289652234806,-18.4566082149269
"Nc1ccc2c(c1)ccc1c2ccc2c1cccc2",-28.0924535848493,8.28324752928188
"CCCCOCCO",4.77732439673186,-45.1165599032005
"CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",30.5005794640419,22.2139268493839
"Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2",1.41900741198716,19.1892735065385
"OC(=O)c1cccc2c1nccc2",5.03054195940474,-26.5868354498154
"COc1ccc2c(c1OC)nc1c(c2OC)CCO1",-16.2064549242414,6.90087780563987
"O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C",35.0330336258993,14.9947980293861
"CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC",-14.4306184478743,8.05884427624796
"CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O",-20.0739074887405,15.2622229163612
"Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2",2.48559180000546,-8.91990504954467
"Nc1scc(n1)c1ccc(s1)[N+](=O)[O-]",7.23663809415616,-18.1452788808461
"O=c1ccc2c(o1)cc1c(c2)cco1",3.15873041006725,-25.3743655459189
"COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]",10.7473333550961,-16.2890575481693
"Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-2.60379290992923,-9.14848845008751
"COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O",-16.2084303891651,-25.6597263003909
"CCCCN(N=O)CCCC",38.0782769460866,0.435189761472347
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2",7.31441094356924,29.3964516930975
"COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC",39.7008626858656,14.1820640737598
"CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C",-36.7787491555436,24.3695373161847
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br",20.1012642527024,-8.05073443961673
"COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-]",-3.96656096142161,5.49547184131851
"Nc1ccccc1c1ccccc1",-11.7840799943882,-27.5509286723387
"CCc1ccc(cc1)C",14.1186888394668,-34.7934330885935
"Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-]",-13.478392021753,32.118563264528
"Fc1ccc2c(c1)c1ncccc1cc2",-14.4147551176956,-21.7364501510795
"OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2",-25.185464862891,12.7585513355717
"[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-18.9459844246685,9.27006627503803
"C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C",9.06753844010544,8.05002708492061
"N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O",-12.17196745255,-10.6691531881166
"Oc1cc(O)c2c(n1)cccc2",8.23726162257742,-27.9173792364103
"O=C(Nc1ccccc1)Nc1ccccc1",-24.4304526005357,43.8908944254104
"Cc1ccc2c(c1)nc(n2C)N",-13.4280333918167,-34.4518737748053
"CCOC(=O)[C@@H]1O[C@H]1c1ccccc1",-5.91654145112218,-23.8125833911038
"OC(=O)CBr",27.3668001780456,-7.00359897833169
"Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2",-4.11105430463009,10.3309859722556
"OCCC#N",6.23850184725279,62.3282605883319
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-]",-25.3070840054331,1.61019538233679
"CN(C(=O)Cl)C",37.3711937574981,-14.4678855982016
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",26.7515032894171,21.8459189536279
"Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl",2.9637066997379,37.7628624352185
"CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F",-1.88558806464681,27.4636511165001
"[O-][n+]1ncc2c(c1)cccc2",14.4293467842685,-25.9939905249149
"CCC(C(=O)NC(=O)N)(CC)Br",12.7762077715993,-7.29036100068291
"CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3",-13.5268456636753,32.2474042605115
"CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1",-9.66381797886232,5.30798160781667
"OCCCN(N=O)CC",4.55478125638081,-45.9816458569079
"Nc1ccn(c(=O)n1)CC(CN=N#N)O",-14.1641300437172,-30.419534939586
"C=Cc1ccc(cc1)C",19.0882487468061,-32.3662913975192
"O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C",1.66604384598685,41.1353215112415
"[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2",-27.4501919920976,9.13223035379031
"Nc1ccc2c(c1)nc1c(n2)ccc(c1)N",-37.2946982380966,-21.4322075539519
"Cc1ccc2-c3c([C@H](c2c1)C)cccc3",-25.3052084755732,-8.34267934385984
"Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N",-37.4777299355628,23.8605176155384
"COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C",0.93018416578462,28.1438280696061
"[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-]",-23.3744117829381,0.376152922288485
"[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C",4.46225516422648,29.9996580319079
"O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-]",0.713877663211096,-7.812294417854
"OCCCBr",6.49964389718982,63.1476073244104
"CCCOC(=O)C(=C)C",4.41283493710638,-43.949689686086
"Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1",-19.5120094071345,23.6663209903812
"CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC",-48.5932363729224,3.50233851597751
"[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]",-28.3736570985903,17.5936940242103
"CCC(c1ccc(cc1)O)(C)C",-21.4386219430011,-32.0788631192198
"OC(=O)C(Cn1cncc1)N",3.66263954008787,-40.9244751001275
"CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C",3.72947774979488,22.4465716279899
"c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3",-26.2534727834231,20.3072255624047
"Cc1c2ccccc2cc2c1cccc2",-56.7216117156937,13.1106855107684
"CCCCOC(=O)CCCCCCCCC(=O)OCCCC",22.2669262287292,9.6727587295939
"O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl",0.501823920427478,-5.56485220068
"C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1",-9.95553869518883,33.6505039720991
"CCCCCCCC(=O)CCc1ccc(c(c1)OC)O",9.97532503555373,8.59683477251831
"[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl",3.85701505700623,-16.5886435231406
"CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1",7.61783448791778,15.4586102778614
"CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2",-17.9391087311358,14.2983860578719
"ClC(=O)c1ccccc1C(=O)Cl",13.7530005786621,-17.1111677950622
"CCc1cccc2c1nccc2",-10.5723103088498,-32.7139610365769
"O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl",0.799663753923858,-17.0769991390995
"O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl",0.799721702112896,-17.076926446461
"Nc1ccc(c(c1)Cl)C",19.7548395298852,-26.0098400768432
"[O-][N+](=O)c1ccc2c3c1cccc3CC2",-16.1467420575872,-22.7592685714043
"Nc1ccc2c(c1)nc1c(c2)ccc(c1)N",-37.3020263406502,-21.4297620739751
"CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-]",-0.369608653994514,-14.5714106654759
"COc1c2cccc(c2nc2c1cco2)O",-19.8039952196528,-16.0992038278733
"OC1C=CC=CC1O",29.0101575556251,-34.3410097906551
"Oc1ccc(cc1)C(c1ccccc1)(C)C",-25.4583443916815,-4.3354520963463
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2",-24.6452233680942,20.7447849304769
"Ic1cc(Cl)c2c(c1O)nccc2",21.1746574295587,-3.47049000720124
"Fc1cccc(n1)F",53.0244794515235,-1.1515492807146
"Oc1ccc2c(c1)[nH]c1c2ccnc1C",-20.3946064351191,-20.0676016322535
"Oc1ccc(c(c1)C)Cl",21.9005215656926,-23.658111737554
"CCCCN(CC(=O)CC)N=O",-12.1399569788885,-42.9580084573542
"Oc1ccc(cc1)c1ccc(cc1)O",-9.57981107723734,-26.5779133320696
"c1ccc(cc1)c1ccccc1OCC1CO1",-8.65501418815473,-2.8918824161327
"COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O",-1.96837989552771,24.8518242283847
"COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O",-1.96844937512246,24.8524325229314
"OCc1ccc(cc1)Br",22.2547558685506,-8.14718066666341
"OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO",-12.8292743562396,10.9680332076271
"ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N",6.32745259274004,19.7943435322822
"Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N",-56.5859949823153,13.2097859239514
"Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C",-26.3802378098068,4.94992116436684
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-]",1.84897516093009,-8.94619529664648
"O=Nc1ccc(cc1)Sc1ccccc1",-2.70428184252603,-17.2657798241365
"c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2",-57.2783323919851,-7.20100632461638
"OCC(CO)(CO)CO",41.1657488292896,-0.30865642916178
"CC(=O)OC1C(OC2OC(C)C(C(C2O)OC(=O)C)O)C(OC(=O)C2CCC3C(C2)OC2(C43CO4)OCC(C(C2)OC(=O)/C=C/c2ccccc2)C)OC(C1O)C",39.2453729792364,8.7368877066332
"CC(CC(O)C)C",-41.260247213046,-8.4007870043562
"Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1",8.54593259168574,33.2789090984654
"Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C",-24.0232129278957,11.2223775635307
"COc1cc2c(cc1OC)nc1c(c2OC)cco1",-16.3461356649748,6.62735683750489
"CCCOO",6.12050710985596,62.1436103421601
"COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC",-0.641700603288521,21.7019345000124
"OCCCCN(N=O)C",4.67913097514421,-45.9815690669026
"CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C",3.86791274256859,14.9973590029479
"[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O",-17.0787162122698,18.740005989888
"Cc1ccc(c(c1)O)C(C)C",-14.1891652766291,-34.4784987588167
"CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C",37.8166783411653,10.8924934714627
"CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2",-2.52046300781867,-5.89349797772288
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC",-9.2553731438949,-8.34225081193813
"NNc1nncc2c1cccc2",7.58547780450319,-30.2286655372997
"ClCCOC(=O)C=C",30.6932507856715,-23.9490099292635
"Cc1nccnc1C",25.9254082461703,-26.0790340751117
"CNc1ccccc1N",17.816111921386,-34.2799180779448
"[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4",-13.0921359918661,23.5507224638901
"BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O",-48.2288969623915,4.15313588013937
"ClCCN[P@]1(=O)OCCCN1CCCl",-18.3850119240355,-9.12844111861027
"CCOC(=O)CNC(=O)CBr",16.8612460906876,-5.92455426548284
"Cc1c(C)cccc1O",-60.6419046429423,10.3265979186963
"CC[C@@H](CN)O",-18.8735443231777,55.9609660265982
"Clc1ccc(cc1)CC1OC1",3.4841388839611,-35.3104547666149
"COC(=O)CC(=O)C",30.8446695361846,-24.5051784933725
"CCN1CCN=N1",34.1468761909751,-24.3973192436684
"N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1",-27.2478328089042,-14.3619598398917
"c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1",-20.8415627418446,28.3692739794435
"OC(=O)CCCOc1ccc(cc1Cl)Cl",1.08543176531826,-14.7498068635281
"CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C",35.8133755518896,24.4153077494009
"CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1",11.5493395700885,6.65282314641944
"CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C",5.26672271648761,8.74685259118933
"CC([N+](=O)[O-])(Cl)C",30.584515211102,-16.0131029100044
"O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-]",-3.28493096495963,-6.67618342103689
"CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O",8.19037937389185,6.76854506804592
"Nc1ccc(cc1)S(=O)(=O)N",14.0763124815844,-28.4438306007373
"Nc1ccccn1",32.6743360974324,-16.6832347121273
"CCc1cccc(c1N)C",-10.2047334985323,-36.0557123075182
"OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]",0.89167918459431,-33.4426661517229
"COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3",-7.67187448493597,23.9022901903757
"ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC",9.75322053125763,33.9951712943016
"CCN(c1ccccc1)N=O",0.308073327087861,-37.145881922459
"O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-4.72010944019962,-1.92691092130737
"ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N",6.04330538960146,19.3177421092507
"NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N",-10.1088486069905,6.72784517082328
"Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl",-35.7454552669273,26.1670427431946
"CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",3.47800018733762,5.51022572393794
"CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C",-11.0913339374725,27.8883000375935
"CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C",-10.7466873782636,0.297675215649857
"CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C",38.0890245277836,26.1147218099989
"OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2",-3.95336237490928,24.3149497062705
"OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1",7.19096965781176,32.1104839026608
"COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C",1.77572615192433,12.2144546465093
"CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C",22.1647147136983,18.2548814586498
"Nc1ccc2c(c1)scn2",19.670890682257,-21.6567936438631
"CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC",-1.38686526405264,2.50678573502639
"OCc1cccc2-c3c4c(-c12)cccc4ccc3",-31.5598445981974,1.91922051958701
"O=NN(C(=O)N)CCCC(=O)O",0.00997121165253386,-41.260737149466
"c1ccc2c(c1)snc2",-43.2153008574037,16.1795864628268
"O=CN(c1ccc(cc1)/C=C/c1ccccc1)O",-5.34401085932481,-5.66038475202953
"CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2",-1.01655000487952,25.8869974144435
"Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-26.1201923388871,20.2264090505707
"CCCCN(CC(=O)C)N=O",-8.67828453865431,-43.049665440125
"NCC(=O)O",38.3629733251565,-9.51847127481504
"CCCCCCCCCCCC(=O)C",9.64514735112801,1.1317696430719
"OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O",-5.32758050340846,31.7748242120665
"COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C",25.5145405282457,25.8336940797415
"Nc1nc2c(n1C)c(C)cc1c2nccn1",-22.1311957944059,-13.325759497763
"O=C1CC(=NN1c1ccccc1)C",-9.68287311387333,-28.4765339959293
"CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C",6.75730611413048,35.3748117637377
"C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C",20.9451944420824,48.0255120704313
"O=C1CCc2c1c1ccc3c(c1cc2)cccc3",-30.7152638329892,0.242212590241721
"CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C",3.96539693964114,15.140885919866
"Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C",-2.07965587822381,0.787867114565662
"C1CCC=CC1",-44.1519342352426,14.3239862261744
"O=C(C1(C)OC1)NCc1ccccc1",-6.93464214433867,-18.1078238452956
"Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1",-26.1369026200422,18.5061375361707
"O=C(Nc1ccc(cc1)C)CC(=O)C",-6.88101979632046,-18.2236609766493
"COC(=O)C12Oc3ccc(c(c3C(=C2C(=O)CC(C1O)C)O)O)c1ccc2c(c1O)C(=C1C(O2)(C(=O)OC)C(O)C(CC1=O)C)O",33.8741478677906,12.2972830011026
"C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C",12.2290483170669,7.83274995152431
"C=CCOC(=O)C=C",30.6850234798846,-24.571283694321
"ClC(=O)c1ccccc1F",21.8366406716071,-17.9283066117864
"C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C",-14.8709978248243,4.61193560924525
"Nc1ccc2c(n1)no[n+]2[O-]",22.991208095836,-21.7998288690817
"Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",5.18509524442236,25.6632702615359
"Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",-24.284085466438,17.3235588830183
"CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C",9.51504932128934,5.79039310307401
"CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C",-17.8437229592178,14.541975619324
"O=CN(C)C",38.0127944278786,-13.7916645342995
"S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",-0.975778951801062,-9.58197822316766
"Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]",-33.2297403009379,3.84406282669553
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C",5.01120152093471,28.3778043456215
"CCN(N=O)C=O",-21.5763247733095,48.1690848225778
"ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl",5.49839623180534,-15.5977469996809
"O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2",-4.46710620058372,30.7132559575284
"O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl",0.630582184325405,19.978536438817
"CC(=C)c1ccccc1",17.9736179437633,-33.8186905261069
"OC(=O)Cn1c(C)ncc1[N+](=O)[O-]",6.85832378380427,-33.2024266272261
"CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1",-8.01864066585026,0.477531339540086
"CCCCOC(=O)C(=C)C",-3.95666698432251,-41.8654588069779
"COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3",-7.55710690577582,24.3462814843049
"O=C1C=CC(=O)C(=C1)C",25.9220649903695,-20.6866881467001
"ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl",17.0851702198207,-14.1218408117508
"C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3",14.1152298022237,39.1622948473697
"OC1CC2C(C1(C)CC2)(C)C",-23.8927494966089,-36.9847565159603
"Cc1cc2c(NC(=O)CCl)snc2cc1",2.65362327843767,-14.0247481366807
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC",26.6717319233216,21.9545399364181
"COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C",-1.48739861310758,33.574296631088
"CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC",34.7903978769225,19.2643284903343
"O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O",-3.96910527866261,31.1891799473099
"COc1c(OC)c2occc2c2c1ccc(=O)o2",-22.3195504629377,-9.00174974398952
"OCC1OC(OC2C(OC(C(C2O)O)C(=O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O",43.4288432742989,5.79230975613526
"N#C[Se]Cc1ccccc1",20.8697872824854,-7.80026187152967
"C=COc1ccc(cc1)[N+](=O)[O-]",7.07823560557945,-37.9825459725263
"CCC(=O)N(c1ccc2c(c1)cccc2)O",-14.5296942800704,-11.1157341021438
"COC=O",39.0182087910649,-6.98795266286541
"Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2",0.328025791669537,33.2068288998447
"[O-][N+](=O)c1ccc2c(c1)cns2",15.6327792219744,-20.1818027603935
"CCOC(=O)[C@@H](O)C",30.5434320277322,-26.6318269036032
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3",-8.14298070912669,23.5029034514755
"NC(=O)NCC=C",35.0717678899193,-21.9267410589903
"CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1",19.2395690858492,27.0086932446776
"ClC(c1ccccc1)Cl",21.2590110780715,-18.0782690326742
"c1ccc2c(c1)c(CCC1CO1)ccc2",-15.8752859486442,-10.7915438093786
"O=NN1CCC(=O)CC1",27.8224358638122,-35.1151941732182
"Cc1ccnc2c1cccc2",8.1492371409399,-28.7449096458427
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2",-24.6444990036211,20.7445409196316
"NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N",-38.0728254189553,22.6958710581374
"CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C",30.056331426189,21.8892783241893
"C[N+]1(C)CCOCC1",24.9730717234118,-39.3453946536678
"CC[N+](=C1C=CC(=C(c2ccccc2S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O",-48.7458185663005,3.17507041906948
"OCC=O",38.9031407341691,-7.09654816096429
"O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3",-16.4795381810753,28.6030442747839
"OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O",12.1414337948695,25.1688981567793
"[O-][N+](=O)c1cc(C)c2c(c1)cccc2",-13.5945262848954,-24.6610842414138
"O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C",25.3865012442145,25.8062247251583
"O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-]",-33.6292901875273,4.39968629617697
"O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C",22.4661921326289,21.1660608585088
"CC(C(=O)O)Cl",34.4050203681251,-12.8268514526479
"CC(=C)C(=O)OCC(C)(C)C",-13.6028297862879,-39.3856295433165
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1",-10.3131681810161,33.7791752913347
"COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-]",6.69830952809266,-4.77989827840937
"C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C",26.8311962799539,34.1193537720735
"CC1(OC1)c1ccc(cc1)Cl",5.93330175906775,-30.0988284364563
"C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O",-7.81137424790321,18.5190218913553
"O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-25.0828125799858,43.0282637093959
"CCCC[C@H](CNC[C@@H](CCCC)CC)CC",-35.6439997192343,23.7296082079158
"CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1",-12.5382278905468,-14.7017548816546
"CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C",10.3466169722383,13.1343601458076
"[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3",-33.2499854820553,3.64215410495427
"CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO",27.033183553096,26.5331205983829
"CC(Cc1nccs1)C",2.72948388587947,-43.6976359220359
"[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C",-13.0551156307087,8.08595952393047
"BrCC(=O)Nc1ccccc1",19.8711608412753,-7.47862753288571
"Nc1[nH]cc2-c(n1)ncn2",23.9513407178374,-21.7486276468793
"OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C",-41.6841950921939,-19.1086413910712
"COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",-3.07243418537735,21.8371536368861
"OCC(=O)N(c1ccc(cc1)Cl)O",0.669351304279457,-32.7118771244485
"O=C/C=C/c1ccc(o1)[N+](=O)[O-]",9.021849974468,-39.8888854603257
"NC(C(=O)O)CSCCCl",1.03428282837136,-41.2698505780938
"Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-25.418538014107,21.6043326534221
"OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1",-13.7648871622301,25.6211254782627
"CCOCC=O",36.4733198472743,-19.0145513841271
"Brc1cccc(c1)c1ccccc1",15.9300943384976,-7.41949043711329
"c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1",-26.1633613907996,20.0519104249958
"[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O",-5.2327907679806,-37.1683901675536
"O=C/C=C/c1ccc(cc1)[N+](=O)[O-]",2.79529148011114,-34.8054670759192
"O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]",2.33634028340391,-9.50812793694547
"ClC/C=C\Cl",6.34626948309791,62.564959846342
"S=c1ssc(c1C)c1cnccn1",6.80692210468438,-18.9749605378447
"N#N=Nc1nc2c(n1C)c1cccnc1cc2",-21.1242970688686,-15.3832248349514
"COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C",-2.0059615057718,30.6401876821766
"[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-56.3062332016941,13.3972737899941
"CCC[C@H](C[C@H]([C@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@@H](CCCCCC[C@@H](C[C@@H]([C@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C",38.4770301596941,10.2502640234472
"CCC(COC(=O)CCCCC(=O)O)CCC(=O)C",9.76308989882841,4.65234307228781
"OC(=O)CC(C(=O)O)N",28.4385544963441,-27.7112334467881
"BrCCCBr",6.55031643105075,63.3106070419379
"CC(=O)C=C",38.3655556676175,-10.9972216921081
"O=C1CC=C(O1)C",-43.2848723581398,-7.67233262778428
"NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]",2.18707570101487,-14.95379596545
"[O-][N+](=O)c1ccc(c(c1)N)C",12.0015942667316,-33.2607865240789
"OCC(C(=O)O)N",32.8926091210247,-21.3337078701508
"OCC(=O)O",38.1200634458016,-7.9909299307389
"COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O",30.1444833902244,14.3947894914092
"C1CCOCO1",-44.1519157239982,14.3239865569011
"Cc1ncc(nc1)C",26.6397822347412,-24.998307740291
"Clc1cc2ccccc2c2c1cccc2",-15.2720974815072,-20.0797261844195
"c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1",-25.8546803212326,10.7646786302382
"C/C=C/c1ccc(cc1)OC",-1.51109202957016,-36.2351637227191
"[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3",-33.0157355522712,3.51725511124415
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O",-21.4030524309084,9.12661340966678
"CN(c1nc2c(n1C)ccc1c2cccn1)C",-22.1882779946835,-5.65226230261287
"CN(CCCN1c2ccccc2CCc2c1cccc2)C",1.23680878449132,37.3941851752345
"Cn1cc2c(n1)c(ccc2)[N+](=O)[O-]",5.23829122852243,-30.4250073420663
"c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3",-27.278588095873,18.8306853935995
"CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C",10.412824629086,13.3018656624471
"C=CC(=O)OCCCCCC(C)C",-14.959406324472,-43.7429306184495
"O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-]",10.7249720250067,-20.0051690275595
"Cc1ccc2c(c1)ccc1c2cccc1",-23.0775557940255,-17.0549140848768
"OCc1ccc(cc1N)[N+](=O)[O-]",8.32172544661038,-33.5374883956304
"Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1",12.1655395053499,11.654065488107
"COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC",13.8372690724122,16.0312427277236
"CCC(CC(CC(Cl)C)Cl)Cl",-5.90868687031694,-22.0276114184943
"Brc1cc2cccnc2c(c1)C(=O)O",15.9514743674453,-8.53801727841248
"[O-][N+](=O)NC(=N)N(N=O)CCCCC",-12.0705609047052,-42.5683497403366
"CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C",15.7046442776788,25.2472563646467
"OOC1(C)c2ccccc2-c2c1cccc2",-56.6469110543994,13.1645269418918
"Clc1nc2ccccc2nc1Cl",12.2887373574422,-17.4635195961878
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2",-20.0613559869892,18.0026442424187
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",-36.5459320652019,25.2550564718722
"[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]",6.67905836177479,-22.1423016872448
"CNc1snc2c1cccc2",9.55104913582611,-30.6027228435995
"O=C1CCC(N1)C(=O)N1CSCC1C(=O)O",-17.4361830706444,-9.42278633231722
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3",-44.3701043420747,13.8221855512237
"CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-3.6597036176555,23.8258937385214
"O=NN(c1ncn(c1C(=O)NC)C)C",-15.7699693689634,-28.9954473580092
"COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C",35.7138282901887,13.0174690667445
"OC(=O)C/C(=C/C(=O)O)/C(=O)O",-55.8535067351532,-5.90933333571693
"OC1C=Cc2c(C1O)nccc2",5.19173575298771,-27.8413768789857
"OC1C=CC2C(C1O)O2",27.7507900327484,-35.1349756578774
"O=C1C(=O)C2(C(C1CC2)(C)C)C",-23.3457993475326,-37.0996535754219
"Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",-6.73424793161658,3.95104023295715
"ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl",40.5442799004331,23.2647830898686
"ClC(C(=O)C)Cl",32.3322773612152,-10.3101002414338
"C[C@H](CN(C[C@H](O)C)N=O)O",38.0835452566654,0.433681976700908
"O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O",3.35500718504035,-23.123816527079
"CCCC(=O)OCc1cccc(c1)[N+](=O)[O-]",-7.32605205217022,-12.4911258501609
"CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C",4.14944531758951,15.1867032238475
"OC1OC(=O)C(=C1C)Cl",-39.5007650560952,-37.6319661056735
"c1ccc2c(c1)[nH]c1c2ccnc1",-33.7959802137076,31.024249267418
"N[C@@H](C(=O)O)CS",32.6757809488468,-21.2557587478381
"ClCc1cccc(c1)[N+](=O)[O-]",15.4050976316155,-23.0415117410988
"CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC",16.189429317894,16.6795280605053
"O=CCC(c1ccc(cc1)C(C)(C)C)C",1.7796427049875,-0.973827653218982
"O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-25.4169730768827,20.5583029217901
"CCc1nc(N)nc(c1c1ccc(cc1)Cl)N",-18.9695619408422,-4.1195605734204
"O=C/C(=C/c1ccccc1)/Br",20.1947572243919,-7.6072101596658
"COC(=O)CCCCC(=O)OC",-9.38786830607522,-42.2077791308601
"OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-13.5274038633209,32.7459316058517
"CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C",-24.8616142042775,43.3292949878955
"Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]",-11.6893576926416,-0.849689627504153
"Oc1ccc2c(c1)ccc1c2ccc2c1cccc2",-28.454770672132,7.87136334432667
"O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C",1.60471524666038,-0.72984962336117
"Cc1cc2ncccc2c2c1n(C)c(n2)N",-24.2991826656823,-9.26289975608836
"Clc1cc(Cl)nc(n1)Cl",23.9327892112796,-14.0393806702657
"[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O",26.9130944786321,17.9022631504597
"CCOc1ccccc1[N+](=O)[O-]",-0.408156243151039,-35.8683959353218
"c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3",-26.9245612825489,9.19454480884086
"C=C[C@H]1CO1",38.0454525120747,-11.0345054222096
"S=C(NC1CCCCC1)NC1CCCCC1",-24.4585451812653,43.8531700355874
"CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC",9.02523571722184,36.9218903196207
"CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC",-6.61694579965578,9.77175975060904
"Oc1ccc(cc1N)S(=O)(=O)O",11.4757529994077,-21.348413399226
"CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",39.9312042889467,14.759048359823
"CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C",9.26992923089919,33.1351511560922
"Clc1cc(Cl)c2c(c1O)nccc2",12.195764486689,-15.5438185976769
"OCCc1c(nc(n2c1ncn2)N)c1ccccc1",-15.0069352136753,5.84946900225164
"Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br",20.6023307491884,2.12926338220104
"ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl",17.4595145169683,0.160864927003406
"Nc1ccc2c(n1)c1ccccc1cc2",-19.829631858549,-19.7242863415339
"ClC(=C1OC(=O)C(=C1Cl)Cl)Cl",17.6110746528775,-12.9068799784646
"C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C",19.811655269038,49.0136854818036
"N#Cc1ccc2c(c1)n(C)c(n2)N",3.99923379089412,-28.4710007684505
"N#Cc1cc(Br)c(c(c1)Br)O",22.4467868962061,-3.10390138315514
"CC(N(C(C)C)N)C",-21.8831958270585,47.5398432811902
"CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O",10.9954502719011,37.4192099762562
"C=C1CC(=O)O1",-56.072895292571,21.6606917352065
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O",-11.8529770445399,5.65070690906891
"CCCC[C@H](COCCCN)CC",9.67307129351068,0.856666571069397
"OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-]",-16.8721288081288,-1.06785649139866
"O=NN(C(=O)c1c(NC)ncn1C)C",-15.7581883252949,-28.990921226393
"C[Si](O)(C)C",55.6889714953353,-3.01345594155916
"[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-]",15.0211074985144,-22.3968030529653
"COc1cc(ccc1N)c1ccc(c(c1)OC)N",-13.7175876330374,2.36316965081986
"CCOc1ccc(cc1N)N",-1.66867979052202,-36.5651588470577
"[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-]",-25.4641784789696,2.97807196123943
"O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O",19.8865902443399,48.9286885051162
"Cn1c(N)nc2c1cc1cnccc1n2",-18.6002348832927,-21.7046790939831
"c1ccc(nc1)c1cccnc1",3.21066170266209,-33.9464458670828
"CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1",4.10883932289865,10.8810015801134
"COC(=O)c1ccc(cc1)CN(N=O)C",-10.4554377099227,-17.1366820191154
"O=CCCC(N(C(=O)OCC)N=O)c1cccnc1",-14.5978045978824,5.0174871547961
"O=C1CCC(N1C)c1cccnc1",-17.9952278368236,-31.6965952037343
"Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O",-24.2312598240474,3.60823154922057
"OC(=O)CCC(=O)O",34.7695269642096,-20.6507193555453
"Nc1cc(Cl)c(c(c1)Cl)Cl",18.8802585268962,-14.0116876069415
"CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C",22.0294982130708,29.4181660148295
"CN1CCN(CC1)C",25.0938645329359,-39.0315055250275
"O/N=C(/c1cc(O)c(c(c1)O)O)\N",3.67747966135206,-30.9682997083469
"CNC",4.06174566187472,63.2357494433109
"Brc1c(C)c(Br)c(c(c1Br)Br)Br",21.0759742039518,0.80540350485374
"[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3",-24.951151480508,-14.4102171009356
"OCCCN=N",35.8712139435213,-18.2689960433973
"OC(=O)C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F",18.7091753585109,2.95353138660822
"c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3",-24.6080697951963,17.3392190019327
"OCC#C",38.9125909480321,-7.04324546077647
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-]",-21.3646982799645,16.7778627884439
"OCCCCN(CCO)N=O",-8.61347955139668,-43.0273891071243
"[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2",1.98207886119924,-11.6560137411581
"OCC(Cc1ccccc1)CN=N#N",-21.0440900986226,-25.0927227398367
"Brc1ccc2c(c1)C=CC1C2CCCC1",-27.2727167101192,-1.07792554356271
"Cc1nsc(c1)N",-43.2957994598235,-7.68376909671047
"CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C",0.870675105296473,-15.3786853229868
"OC(CN=N#N)Cn1ccc(=O)[nH]c1=O",-14.1085360675211,-30.3910337003999
"O=NN(c1ccccc1)c1ccccc1",-36.8804598175379,-21.6320169604223
"S=C1SSC2=NCCN12",21.2462140292708,-15.5275709473265
"COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1",-45.0635118392277,5.81051378256466
"Cc1ccc(cc1)CC1OC1",-5.15287015072723,-34.5926467600492
"O=C1CCCCCN1",26.46002403971,-36.7907456197237
"Nc1nc2c(n1C)ccc1c2cccn1",-20.3530666008205,-20.2042690479412
"CN(N=O)C[C@H](O)C",29.5849806867247,-30.5916494572007
"Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]",-33.2121589329351,3.90877765391754
"C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1",-13.5853777591489,31.1681452506069
"OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2",-5.13747720326695,22.8954824135149
"CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C",-37.8308812231754,23.2970927765367
"ClCCOC/C(=C\Cl)/Cl",10.1394150233689,-40.9568655667949
"O=Cc1cccc(c1)c1ccccc1",-11.5702406550991,-27.1021797118922
"CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O",-21.8184883625635,-26.9990299269666
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",-5.90519513785683,9.29607751962891
"COC(=O)CC(=O)OC",-39.4320347630544,-37.6443020617859
"Clc1ccc(c(c1)N)O",23.8169554091709,-20.061580540371
"Nc1sc2c(n1)cc(c(c2)C)C",-43.722608388037,15.2296886431004
"SCC(C(=O)O)NC(=O)C(S)(C)C",-17.9455727761184,-28.2281425085596
"c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2",-18.2505809851213,23.3087151400734
"Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2",-4.19657576236627,10.1687476844632
"Cc1nc2c(nc1C)ccc1c2nc(n1C)N",-21.5127245100341,-7.17339014244735
"[O-][N+](=O)c1ccccc1N",21.8760852469027,-24.9420953313045
"c1ccc[nH]1",37.0279250447441,-9.45350844645808
"Cc1nc2c(nc1C)ccc(c2C)N",-19.3852714087898,-25.9965912751237
"COC1=CC(=O)C(=O)C(=C1)C(C)(C)C",-22.7979192467856,-26.9652425180132
"[O-][N+](=O)c1cc(N)c(c(c1)N)C",8.70493668339856,-34.4954631804939
"O[C@H]1C[C@@H](O)[C@]2([C@H](C1)[C@@H](C)C[C@@H]1[C@H](C2)[C@@H](C)C(=O)O1)C",2.51805182241884,45.7559451565736
"N#Cc1cc(c2ccncc2)c(nc1O)C",-18.9304051121542,-16.3499383592445
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",-44.9524661623748,12.1609241083977
"OCc1ccc(cc1)NNC(=O)C",-5.07332974763802,-29.8982126737317
"Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl",-57.2754063048716,-7.19704295460831
"CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1",-18.3625143346062,26.614148854334
"Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O",26.8688403621816,19.6130985025592
"NNc1ccc(cc1)[N+](=O)[O-]",15.5501453008001,-32.5378317034486
"CC[C@H]([C@@H](CO)C)C",-3.06933908479931,-45.8904823466231
"[O-][n+]1ncc2c(c1)cccn2",19.6687196906865,-22.9347062895046
"Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N",2.95790409781147,-8.77534422684215
"[O-][n+]1cccc2c1C=CC1C2O1",8.8024924907992,-26.4213086129257
"CC(=O)Nc1cccc(c1)O",3.64035914723435,-38.3632580653113
"O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1",13.2648424770976,23.0073002179889
"Oc1ccc(cc1)/C=N/c1snc2c1cccc2",-2.1428894484265,-8.71564232493997
"O=Nc1ccc(cc1)C(=O)C",15.2590060084396,-32.6032909444719
"OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C",10.4938565397781,7.97037376000697
"OOC(c1ccccc1)(C)C",-10.1345600847681,-35.9527134413189
"Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N",-21.6864273659337,9.35752236000726
"OC(=O)CN(CC(=O)O)CC(=O)O",-23.8536868930161,44.6757982181238
"COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C",40.1252704571425,7.72811428761482
"C[C@@H](c1ccccc1)CCc1ccccc1",-13.5215484731005,1.86703543014037
"Nc1cc2nc3c(nc2cc1C)ccc(c3N)C",-28.411942298746,1.70256535430841
"CS(=O)C",-14.8987933189439,56.6753818738866
"CNC(=O)c1ccccc1",6.42862587804908,-39.4224400435007
"O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-]",3.35470927209096,-15.5589592726344
"COCCOC",34.8418465887859,-22.3915940502082
"Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1",-18.0389893724011,22.5958766320577
"COP(=O)(O)O",34.6705885547374,-11.0436959212653
"CCCCOC(=O)C",5.92777941097334,-45.021006131309
"ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl",18.7941442139817,0.746102022006709
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2",-16.0690872990292,28.6475687157965
"OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F",-7.98735447611963,0.0230179642331302
"ClCc1ccc(cc1)OC",14.7461687045185,-33.2999426600161
"ClC(C(=O)C(Cl)Cl)Cl",-21.8803650552888,47.5443160287041
"O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-]",-22.9755671439922,0.528760568853038
"CC[C@H]1CO1",36.0935782203162,-16.3278213142986
"Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C",-14.0722013370613,16.6335168696575
"C=CN=Nc1ccccc1",7.20465439503805,-41.1619106609569
"CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2",-13.9147129875235,16.6565611712733
"CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4",-10.2359613641918,28.5410266668174
"Oc1ccc(cc1)/C=C/C(=O)c1ccccc1",-4.10618191231245,-10.2547004096785
"O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl",-3.6703064813263,5.23233704302337
"Oc1ccc(c(c1)O)O",26.1882073331357,-20.6915740189494
"CNC=O",38.7549580086305,-7.6778915177196
"Fc1cccc2c1ccc1c2nccc1",-14.4215141658736,-21.7244399850979
"O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]",-33.7622631925332,0.733471089067881
"CC(C(=O)NCc1ccccc1)NCc1ccccc1",4.68063953468363,5.64324541349565
"O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2",-22.2371468019277,-1.23306446873098
"[O-][N+](=O)c1ccc(c(c1)C)C",11.0978551017858,-33.9871240873644
"Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N",-12.5320161062363,21.1957252985546
"COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O",17.6626769943488,31.7554629240742
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N",7.31268516148202,28.9279437956668
"O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",-45.0644838545989,5.80998160957169
"Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1",-13.5894508033474,31.1417675008605
"C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3",-2.49174181018635,34.4419688185004
"CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C",7.04197537319071,6.32286617148791
"O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-25.1372215330562,20.8646422497074
"Clc1ccc(c(c1)C(=O)O)Cl",17.9714118524508,-17.2757524859004
"CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1",29.4740634857567,24.4188341551504
"[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3",-33.1796443897663,1.33846035571479
"ClCc1ccc(cc1)OC(=O)C",1.78632011566544,-34.3995173259634
"Oc1[nH]cnc2-c1cnn2",25.1010478745134,-19.7934846278042
"Nc1ccccc1O",28.1199013317893,-21.2905186903274
"O=NN1CCSCC1",28.7614651608799,-34.3589117933555
"CC1(CO1)C=C",33.0513324668558,-18.8113602766458
"CNC1Cc2cccc3c2c(C1)ccc3",-27.3104515394344,-8.15866991160026
"Nc1ccc2c(c1)cc1c([n+]2C)cccc1",-24.855784223859,-8.22177360991486
"Oc1cc2ccccc2c2c1c1ccccc1cc2",-28.5117519280482,8.39395084300404
"C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO",1.02826935736039,39.9801879672874
"Nc1ncnc2c1ncn2Cc1ccccc1",-13.828208215568,-11.0012629252889
"Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N",6.32262575998661,15.9400843231034
"CC(CON=O)C",34.8759973411143,-26.5688575306088
"ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl",7.83981372702328,26.9648645994404
"CCOC(/C=C(\CCC=C(C)C)/C)OCC",9.1832190712341,4.43354146805626
"CCCc1ccc2c(c1)OCO2",-8.46067548886822,-32.7810943153163
"OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O",21.0495446401012,29.1682905948192
"CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC",-9.72411948380585,28.7638530229962
"Nc1ccc(c2c1cccc2)N",3.68878382168044,-27.6932493759396
"Cl/C=C(/C(Cl)Cl)\Cl",28.9246390666222,-10.3081804044938
"CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C",-12.1369416067382,-3.77087819305434
"ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O",1.88866282043901,7.41720396128865
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O",-21.6364513420982,9.36513425854827
"Oc1cccc(c1)O",53.0115642390225,-1.23311751051984
"CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1",-3.89245426937257,23.9519319749893
"Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N",-13.1265037133016,14.2406214148631
"O=Cc1ccc2-c1cc(ccc2C)C(=C)C",-23.7546302734284,-4.71134968740728
"COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-]",-25.0743659097012,2.09827648046619
"OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O",19.247746977393,48.5322593073051
"OC(=O)c1c(Cl)cccc1Cl",17.1783641885853,-15.4451338376469
"O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N",13.399258659911,20.4232198606764
"CC(=O)Nc1ccc(cc1)C(=O)O",0.782377045756741,-33.8513939455065
"[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",-39.3599492048958,-20.4535315273009
"[O-][N+](=O)/C=C/c1ccco1",29.4105796146273,-23.5878078731022
"COC1=CC(=O)C=CC1=O",22.8412682100835,-24.7163344540121
"O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1",-4.12770259032194,-18.8486549803228
"CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C",-7.91555581579144,-1.87746060807121
"C/C=C/c1ccc(cc1OC)OC",-16.1549809026435,-27.8408129870374
"BrCC1=C(Cl)C(=O)OC1",22.3000172174835,-8.81965271505468
"[O-][N+](=O)c1ccc2c(c1)c(C)ccc2",-12.9935565250524,-24.4346851406363
"ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl",-18.5018235157083,-8.99517843766338
"N#CC1(O)CCCCC1",25.4101212570042,-37.6516741961922
"ONC(=O)c1ccc(c(c1)O)O",6.93481593265041,-35.2945939575843
"CC(CC1NC(=O)CNC1=O)C",-18.0219102030952,-32.7947119631758
"c1ccc(cc1)/C=C/c1ccccc1",-4.05065319552038,-17.0478181778019
"[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",0.467762587102574,17.7346705761669
"Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",0.673247170563187,16.4029377658909
"Brc1c(O)c(Br)c(c(c1Br)Br)Br",21.081289059531,0.799288019255743
"C[C@H](COC(C)(C)C)O",-5.8664684356044,-45.373189418513
"O=C1N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)CC(=O)N([C@H](C(=O)O[C@H]([C@@H]1NC(=O)c1c2-c(oc3c(n2)c(ccc3C)C(=O)N[C@H]2[C@@H](C)OC(=O)[C@@H](C(C)C)N(C)C(=O)CN(C(=O)[C@H]3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1N)C)C)C(C)C)C",44.4789899666509,5.63949739922144
"O=NN1CCCCCCC1",-19.3622314082664,-36.7310231296582
"Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O",-37.7246898911292,-21.1736257377121
"O=C1NC(=O)NC(=O)C1(O)O",22.6041828376219,-20.3071868232025
"OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C",-23.1939204283522,0.344859577381339
"CC[C@H]([N+](=O)[O-])CO",29.3492908074487,-32.2809937971557
"ClCCNc1ccc(cc1)CCCC(=O)O",-11.6703237099115,-7.80663184606451
"Cc1ccc(cc1)Cl",25.7853566991798,-19.7549841919551
"OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O",-25.221198610066,42.8506827877093
"Fc1cc2cccnc2c2c1cccn2",-13.3229352044612,-22.1826772173496
"Cc1cc(C)c2c(c1N)nsn2",3.06874000812704,-28.7231478902697
"ONc1cccc(c1)c1ccccc1",-12.3144493533737,-27.3167584814932
"Nc1ccc2c(c1S(=O)(=O)O)cccc2",-13.9844814792662,-19.616106086653
"OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",-5.1560259681007,5.10132226092168
"OC(=O)CCCc1c[nH]c2c1cccc2",-12.2466826176833,-14.9111248224085
"C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1",-56.0013124087357,21.9498344509722
"Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]",-33.1885294784604,3.87196565171671
"Clc1cc(Cl)c(c(c1)Cl)O",18.3454672299732,-14.3059196531303
"Cc1ccco1",34.8222247496256,-15.1697878826494
"C=CCNCC=C",-42.0589016891664,-8.16641550326357
"[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O",6.37118561601263,-22.8116311737901
"O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2",-25.5608725119479,-7.13950383055905
"CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3",0.105438418952694,34.3726423558592
"CC(=O)c1ccc[nH]1",29.0038739270387,-21.4198691453114
"COc1cc(N)c(cc1N)OC",-8.34086267734699,-35.3415492442958
"c1ccc2c(c1)Sc1c(O2)cccc1",-56.0091380321766,21.9188636521991
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1",-3.35754320609689,33.0031459519569
"COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O",-20.3428030930523,13.1612199331076
"C=Cc1cccnc1",28.4711824414304,-21.757045303489
"O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C",5.05812129840833,17.2040975250683
"Nc1ccc2c3c1ccc1c3c(cc2)ccc1",-33.5656698694348,-2.36483224104455
"CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O",22.288486220927,9.71594713640966
"OCCSN=O",35.4291611753751,-11.854064738154
"O=NN1CCNC1=O",30.8089638648478,-15.7466494414888
"CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O",0.339217209018675,38.4788111438875
"C/C=C/Cl",35.9921324491923,-7.96624984055766
"Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O",29.0359793816172,15.8002604888802
"[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1",-3.45055469688612,-29.1685607785121
"c1ccc2c(c1)c1sc3c(c1cc2)cccc3",-30.5366921481586,-2.03010596360467
"[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-]",-9.97395264202633,-0.785900918021026
"c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1",-29.0780840499308,9.19169392773678
"CC([N+](=O)[O-])C",36.875955538992,-15.8481210083272
"OCC(COP(=O)(O)O)O",9.20836918653184,-43.3055562876654
"O=C(c1cc(O)c(c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O",38.111527961706,8.44085053722853
"CCN(N=O)CC",-21.5702585018055,48.1575802724076
"CC(=O)c1ccc(cc1)[N+](=O)[O-]",14.1112024763984,-33.2373226671876
"COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1CC2C3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O",34.4372708003276,11.8903479491059
"COC12OOC2(C)Oc2c1cccc2",-14.7467657063598,-25.0708311539058
"COc1cc2c(CCNC(=O)C)c[nH]c2cc1O",-13.7466780833656,2.07412119023042
"O=NN(C(=O)N)C[Si](C)(C)C",-17.732693986186,-35.305669272873
"BrCC(CBr)Cl",-18.7728411473387,53.6969290837053
"Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",-5.43901661281255,-11.0287436553254
"CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C",-11.0909386852331,-8.87318045526948
"OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O",8.56410122730812,-32.4522637432329
"O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2",-18.138037079749,26.9274109247755
"CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C",-8.03941583878542,-7.43226314302512
"C1COC1=O",37.5022195126217,-8.08193759914324
"NC(=O)c1ccccc1O",19.6798780358319,-28.6542380545962
"CC1CCN(CC1)N=O",25.0261135841931,-38.4029594594469
"C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C",25.1664538454288,25.5737310621101
"CC(OC[C@@H]1OC1)(C)C",-4.79883330165657,-44.805793309679
"Clc1ccc(c(c1)Cl)C(=O)Cl",17.4699458587162,-14.9177595043436
"Cc1ccc(c(c1)C)O",18.3620940075139,-34.4399470708858
"CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",-11.2987755080638,10.7649781822815
"NCCCCCCCCCCC(=O)O",9.33006194443367,-0.106812963250714
"NCCCl",36.3027273352351,-8.80016238247214
"[O-][n+]1cccc2c1c(O)ccc2",-55.8536068328551,-5.90949829771305
"CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC",3.7403293000082,5.23333909823348
"Cn1cnc2c1c(=O)[nH]c(=O)n2C",3.12252440791945,-28.871370974595
"CC(CC(=O)Nc1ccc(cc1)O)O",-6.94859263389859,-18.2286093997124
"OC(=O)c1ccc(cc1)[N+](=O)[O-]",16.8369027087172,-24.008617744105
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C",20.3936515277539,48.8635483980459
"O=C1CCCCC1=O",29.0028049252181,-34.6534916641572
"CCC/C=C/C=O",-42.2866859141616,-8.09558737184939
"[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",-5.13696979613435,10.3545620221792
"OC(=O)C(CCl)Cl",29.0641722442165,-12.5446039620837
"C=CC=O",38.8677857556751,-7.08226624256217
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br",9.30686082033093,-6.56927686605904
"CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O",21.4720754449702,18.5990173686585
"OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I",22.0932708105983,3.59200441158047
"O=C1OCCN1P(=O)(N1CCOC1=O)Cl",-36.8603526213455,-21.6433474132658
"ClC1=C(Cl)C(=O)OC1",-55.2396969987293,25.5238952336255
"Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-]",4.36398475497216,-8.92475045285083
"NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F",1.11395298610591,-16.0018711359201
"COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC",2.69669901571894,8.5750253934683
"COC(=O)c1ccco1",29.4101843785161,-23.1640981318547
"OCc1ccc(cc1)O",22.655146409093,-27.8202070921738
"CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC",13.2860014743306,22.8712353188494
"c1ccc(nc1)c1cccc(n1)c1ccccn1",-38.1563987351843,-20.8780263334316
"Nc1ccc(cc1)/C=C/c1cccc(c1)Cl",-3.84193519004116,-10.4987792846111
"Clc1ccc(cc1)S(=O)(=O)C",15.0847774996328,-20.8524858236432
"C[n+]1cccc(c1)OC(=O)N(C)C",-6.22748152718811,-28.5019568228564
"CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O",11.9514455287543,13.3729116646916
"c1ccc2c(c1)c1c(cn2)cnc2c1cccc2",-56.5281231666164,13.2496185985098
"COC(=O)Nc1nc2c([nH]1)ccc(c2)O",-4.8550705302092,-26.0931314624594
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO",-16.8408228424539,0.963251576451828
"CCN(c1ccc(cc1)N=Nc1ccccc1)CC",-13.7975190457941,3.2291054556509
"CCOCCOC(=O)/C=C\c1ccc(cc1)OC",-7.75705320598503,-5.23123074361335
"Nc1nc2c([nH]1)cccc2",20.3319216653099,-26.7986324511327
"OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N",-12.319111876297,-15.2109900468319
"O=C(OC(C)(C)C)CN=N#N",-3.51905766646488,-40.4826731823798
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1",-17.3528110387546,-18.9586642883611
"[O-][N+](=O)c1cccc(c1N)N",15.496768469666,-30.1805942039755
"CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",-12.8227486383061,11.446694517235
"OC[C@@H]1CO[C@H](O1)[C@@H](I)C",20.8900070554677,-4.0531185962601
"Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C",-24.9643264415805,-4.08105499010662
"CCCCCCOC(=O)C(=C)C",-12.7922083521713,-43.1959050483214
"CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1",3.38632224553232,5.79780988939152
"O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O",-5.39490611551621,44.6350486838107
"Nc1ccc(cc1)Br",22.7768074549148,-8.28817723094481
"[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",-2.39730639973811,-5.78872576115981
"Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2",-11.3281062680681,27.750978142485
"Nc1cc2c(c3c1cccc3)ccc1c2cccc1",-26.6593823626445,9.87588359074885
"CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C",0.819592592926618,5.72195789926984
"NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",6.94349649715487,-7.86519946453451
"Cc1ccccn1",31.1449978430901,-18.7230168889669
"Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2",-4.13894392651573,10.3374603889633
"CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O",21.2324595543207,17.7076507909996
"Cn1c(N)nc2c1cc(cn2)c1ccccc1",-14.3893428369916,-10.0480984317067
"Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2",-25.9551155220213,7.26692465471471
"CNCCCC(=O)O",30.2679076842113,-30.5307758064571
"O=C/C=C\c1ccccc1",7.23160067914131,-40.0082319715126
"OC/C=C/c1ccccc1",4.95434799470504,-39.3918764505182
"O=C1CCCO1",34.9393224987112,-14.3526191193725
"Cc1ccc2c(c1C)c1ccccc1cc2",-25.0056470280875,-6.27554848448906
"OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C",13.6877805826983,12.9084026465732
"Cc1cn(CC(CN=N#N)O)c(=O)nc1OC",-12.5501451437672,-9.89077017226478
"[O-][N+](=O)NC",38.4248457496515,-7.98882235945729
"CC(=CCC1CCCC1=O)C",-12.8137678392336,-41.1635292470211
"Fc1ccc2c(c1F)cccn2",12.4595352950549,-24.7088088138874
"Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O",3.00613808547922,-21.2594797480608
"CC(c1ccc(cc1)O)(c1ccc(cc1)O)C",-37.7737216444064,-21.168986605544
"Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2",-13.8371763598521,25.1446717969056
"O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O",41.1973765242484,24.2103917976589
"ClCCSCc1ccccc1",-2.04964347114658,-31.5178913819925
"ONc1cc(C)cc(c1)C",14.3061000535336,-37.2380224469162
"Fc1cnc2c(c1)c(N)ccc2",8.11614588632439,-28.0783002560933
"ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC",11.6454509933804,32.6675552146402
"C1CNCCO1",-44.1519213125508,14.3239056188363
"Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2",-6.63274838076836,2.53652314348315
"O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1",-27.945690407781,8.75171450547016
"S=C=Nc1cccc2c1cccc2",3.10449882617531,-25.4673604307986
"CNC(=O)Oc1cc2ccccc2c2c1cccc2",-15.3688696808727,6.95776304760198
"Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O",-14.0766304743826,20.2403830505895
"c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",-17.495564543864,23.1828300796193
"Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",6.48158658819075,-7.3304804804803
"OC(COc1ccc(cc1)NC(=O)C)CNC(C)C",5.87428692160786,3.51159893019199
"O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C",-37.8117760239492,-21.1996670500893
"OCC1OC(OC23C=C(C)C4(C(C3C(=O)C(C2)(C)C)(C)O)CC4)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C",37.1333973428957,11.9187882744123
"CO/C(=C\C(=O)O)/C(=O)C(=C)C",-3.06653577043533,-35.8803251257925
"CO/C(=C\C(=O)O)/C(=O)C(=C)C",-3.0665346871658,-35.8803138736415
"O=C1CCc2c1c1c(cc2)ccc2c1cccc2",-31.1991764852644,1.62982879193861
"CCCCOCCCC",-39.1003492919629,-37.707746077602
"CCNC(=N)N([N+](=O)[O-])N=O",10.0297557009947,-43.6695921679843
"CNc1ccc2c(c1C)nc(cn2)c1ccccc1",-11.8067706659957,5.07313899625745
"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",-41.0207205483145,-19.3610996252881
"Cn1cnc2c1c(=O)n(C)c(=O)n2C",-15.0078981457421,-25.686349347771
"CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1",-8.20681525205132,35.0921256776904
"CC(=C)C",-14.8978019842094,56.6752757040573
"O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C",-22.7680506469998,0.763349499562944
"O=Cc1ccc(cc1)Cl",24.2329983119931,-19.0300179499954
"CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-]",-7.31110191327443,-13.0738275178179
"O=C(C(Br)C)NC(C)(C)C",16.9987939100557,-7.33780326105156
"OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C",40.2196225133356,24.3769538530672
"Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-]",-13.4882880734985,32.0452070241484
"OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2",-2.3250879216376,34.5248457779052
"Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",-26.2434358582891,19.8842821449088
"Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3",-20.667714268445,28.4666406090994
"NNC(=O)c1[nH]c2c(c1N)cccc2",-12.3233208688213,-28.8211522904483
"CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC",6.40404122463713,33.4963141154553
"C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C",-38.2441372381095,-21.5816194762705
"CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC",16.0921819527183,29.847352185708
"CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C",22.5669631598803,40.0102678157076
"CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC",20.0452035795996,20.5244758390876
"CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC",-3.18603098756732,13.9097611271415
"Clc1cc(Cl)c(cc1Cl)Cl",39.2833507212658,0.144971344904687
"Nc1ccc2c(c1)[nH]c1c2cccc1",-14.401297346715,-23.0380481708181
"N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C",5.10111272345875,17.5321614050494
"[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3",-14.2941468006824,29.9196449623192
"CC(=C)C1CO1",33.1060225273978,-18.7961923322645
"CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F",3.93796987038829,16.6442101172423
"O=C1c2ccccc2-c2c1c1ccccc1cc2",-30.8144658426188,-1.21685156724847
"C[C@]12CC[C@H](CC1)C(O2)(C)C",-23.6505961808955,-35.817982520106
"CCN(C(=S)SSC(=S)N(CC)CC)CC",-2.56031996481547,3.48139783472889
"CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F",-9.78724149114233,21.1105997192499
"BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]",16.0616095809291,-9.27476277317454
"Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O",-27.7504670540368,1.00917680927939
"CN(c1[nH]cnc2-c1ncn2)C",7.42556850790857,-33.8259991474344
"ClC(C(C(F)(F)F)(F)F)Cl",20.26473376581,-12.9807224655437
"O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1",7.07886956118489,8.133864197281
"Nc1cccc2c1nc1cccc(c1n2)N",-18.7468265978735,-18.1894471265639
"ClCCN(C(=O)NCc1cnc(nc1N)C)N=O",-8.75612295575978,-6.52689403003587
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1",-25.9869160351151,11.0455583092562
"C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1",23.1504454808059,-38.3430219143622
"COCCOCCOCCOC",-11.9321899125038,-43.7710097394219
"OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O",43.486779136279,5.77744975822018
"COC(=O)C(CSCCCl)N",-2.37658616405098,-32.7393858299284
"c1ccc(cc1)N=Nc1ccccc1",-2.84094011169314,-19.2383296357632
"Nc1ccccc1Cl",27.2986396617068,-18.2963193117607
"ClCCOP(=O)(OCCCl)OCCCl",-36.4755930966918,-21.8172478145025
"OC(=O)[C@H]1[C@H]2[C@]3([C@@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O",4.73306505587572,46.2453009074079
"CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC",37.8448530521486,16.3971419224809
"Clc1ccc2c(c1)c1ccccc1o2",1.54087430716334,-24.3336501275037
"OC(=O)COc1ccc(cc1Cl)Cl",8.13020470408119,-17.5129738322072
"CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2",-22.208043244796,-7.16844220660953
"CCCCCCCCOc1ccc(cc1)C(=O)O",4.51019124188701,2.9097460397457
"Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1",-19.1761531231752,16.8022557907194
"N#CCc1cn(c2c1cccc2)N=O",2.85036907499259,-25.5591890650299
"CC(CC(=O)C)C",-41.5010127554674,-8.3235189760991
"OC(=O)COc1ccc(cc1)Cl",8.34049213366626,-38.2324311476594
"COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC",-45.0337495739957,11.9080927576648
"ClC(=O)c1ccc(cc1)C(=O)Cl",12.9254715385638,-19.1605331039522
"CCCCCCCCC(=O)OCC=C",-12.7013040481635,-6.37078236693278
"Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl",7.67886247929133,24.444364420193
"OC(=O)c1cccc(c1N)O",15.4907077355347,-30.2754442249482
"ClC1c2cc3ccccc3c3c2c2c1cccc2cc3",-28.529211566508,15.8285783184983
"COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2",4.65368525117898,24.0830111482585
"c1ccc2c(c1)ccc1c2cccn1",-13.7516873037473,-22.5936731943179
"ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC",9.56860442676239,33.2622705390341
"C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O",-14.5509623215789,-5.94910049387865
"ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl",-39.3920206989784,-19.88708263882
"COc1cc2cccnc2c(c1)[N+](=O)[O-]",-12.1950570401169,-25.8609339032533
"[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C",6.07881836107067,0.990439713647874
"CN(CCN(c1ccccn1)Cc1cscc1)C",5.37690187789969,8.60156463252779
"CCOC(=O)C(=O)C",30.8398329587737,-24.7185608181951
"Clc1ccc(cc1)Br",23.1268031043095,-8.30330845963281
"CCC(=O)C",35.9261759343572,-16.4280614851919
"COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O",40.5711759937335,7.25634602636803
"O=C1CCc2c(O1)cccc2",10.3170136118547,-27.719089621152
"N#C/C=C\C#N",37.4593121028765,-7.01421260583785
"Brc1ccc(cc1)C(=O)C1OC1c1ccccc1",9.66525317700811,-5.50450239017503
"OC[C@@H](CI)O",-18.7646230248251,53.6827174912365
"CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC",-41.2823432381556,-19.2715980399257
"COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N",-21.4518166767615,-4.21394404627113
"Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",-9.89243356557115,10.0726755519558
"c1ccc2c(c1)Oc1c(O2)cccc1",-56.0091307866495,21.9186125971308
"[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",7.09589852124047,-21.6531363332047
"Cc1cccc2c1ccc1c2cccc1",-23.2671813468083,-16.8322827380666
"Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O",6.73585412034733,24.455647846723
"OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1",-15.5503247432867,20.8035745198515
"OC(=O)c1ccccc1N",19.488213887951,-28.4384041083506
"OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC",33.5455475181001,15.907120959141
"[O-][N+](=O)c1cccc(c1O)N",17.5216352617007,-28.2738908150452
"COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C",-7.90857378674405,35.1242647803849
"CC1(C)C2CC3C(C1C2)(C)O3",-22.7304103098581,-36.3510612424576
"[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1",-25.377814905472,-12.6404499448393
"CC(=O)Nc1ccc2c(c1)cccn2",-8.94160018734004,-26.8134269665625
"Oc1cccc2c1C(=O)c1cccc(c1C2=O)O",-27.3855700333494,-14.1951332949683
"OC(=O)C1CC(N(C1(C)C)O)(C)C",-25.2205821911849,-35.2546145358895
"OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO",2.19016736431782,37.786189365437
"CCCCCN(CCCCC)CCCCC",-24.4787336451693,43.8218648490343
"COc1cc(OC)c2c(c1)OC1C2C2OC2O1",-21.4839657925297,-10.0673711405951
"Clc1nncc2c1nccc2",18.4618887388197,-19.2655000065462
"CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C",21.055237428624,19.0856387372678
"Cc1cccc(c1)C",52.9778946571089,-1.44889148658569
"O[C@@H](COc1cccc2c1cccc2)CNC(C)C",5.99732337606928,4.57101220097077
"OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2",-14.9039771313982,21.3386423285808
"Clc1ccc(c(c1)[N+](=O)[O-])N",16.5373092856082,-21.2412179325435
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC",-10.0464784204787,-7.04525844322619
"BrCc1ccc(cc1)CBr",20.7673963404246,-5.07781406729156
"O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl",2.27932675152798,-10.0465093460053
"OCC(=O)[C@@]1(O)[C@H](C)CC2[C@]1(C)C[C@H](O)[C@]1(C2CCC2=CC(=O)C=C[C@]12C)F",21.6576604266098,47.8570019775587
"Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2",27.4864552155528,25.0438043057096
"Clc1nncc2c1cncc2",18.370581905826,-19.2651563921902
"Sc1ccccc1",29.9470341649306,-17.3524721652757
"Clc1cccnc1",32.6548725266352,-14.6207111373573
"Clc1ccc(cc1)SCc1ccc(cc1)Cl",2.09586575771291,-11.519654042517
"C/C(=N/O)/C(=O)C",33.8694515601703,-18.9895326311343
"NCCCN(CC)CC",-10.0138463312766,-45.2333452996439
"N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F",18.3828289801591,29.5866284102014
"COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-]",12.9136062654861,-11.376886586047
"O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2",-16.9573812086015,21.3996779189433
"CC(C(CBr)Br)Cl",22.7793197842489,-4.58645075815108
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O",-47.1201409542717,5.36811479493102
"CN(c1nc(nc(n1)N(C)C)N(C)C)C",0.644898885575703,4.15766030044616
"C1CCCCC1",-44.1518855923468,14.3239860343725
"OCC(C(C(C1SCCN1N=O)O)O)O",-17.5333144833179,-7.8555724491494
"CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C",-44.9542944785397,12.1609934038976
"c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1",-19.4775391336755,23.737501114869
"Cc1ccc(cc1)N=NN(C)C",-5.55097814320451,-29.5162185062425
"C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C",9.28984321892737,14.1021934810923
"Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",-33.2363515364759,3.87306856814778
"O=NN(Cc1cccc(c1)C#N)C",-6.57492996681694,-33.0883806094114
"Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4",-18.6603648530889,22.8247252850029
"Clc1ccncc1",32.6383939290468,-14.6249975844294
"C[C@H](COC[C@H](O)C)O",-39.2157515810184,-37.6875286374243
"CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3",3.08786237929775,23.1972477777239
"O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2",-14.2335243910734,24.319197029635
"NC[C@H](N)C",35.5212811733003,-25.575361236714
"CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O",-10.950834491947,0.784093369623911
"OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1",-21.269808243856,20.2735884579727
"OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N",-3.69100313298408,8.43270801641516
"Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1",-13.5382415593425,31.1942840512331
"OCC1OC(OC(C(C(=O)NC(C(C(C(=O)NC(C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCCN(CCCNC(=N)CC2CCC(CC2)Cl)C)C(O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)C(C(=O)N)CNCC(C(=O)N)N)c2c[nH]cn2)C(C(C1O)O)OC1OC(CO)C(C(C1O)OC(=O)N)O",44.4174423036214,5.6399976126641
"CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O",-48.7632969138571,3.11248583862352
"Fc1cccc2c1cccn2",13.9763209289589,-26.0284209971305
"Clc1ccc(c(c1)N)C",19.2216047871232,-27.4206250033258
"O1CCOCCOCCOCCOCCOCCOCC1",-54.8670135999361,26.8281251252025
"OC(COc1ccccc1C1CCCC1)CNC(C)(C)C",13.7353250130188,13.3399567986483
"C1OC(=O)C=C1",36.7571563704518,-9.90020192760547
"NNC(=O)CN(c1ccc2c(c1)cccc2)C",-13.9443857553979,-2.29180008141253
"COc1nsc2c1ccc(c2)[N+](=O)[O-]",5.88067114509531,-19.6024225451979
"CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C",30.8064218245774,22.9714695079974
"[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3",-5.30335609286007,30.4032764972506
"CCC(=O)C(=O)C",35.6206520803191,-22.4519605733424
"CCCCC#N",34.316543414622,-23.3337385152745
"ON(c1ccc(cc1)Br)C(=O)C",17.0780745562851,-6.85973766315958
"ONc1c(C)cccc1C",10.4299445071545,-35.1680184211451
"Cc1cc(O)c(c(=O)o1)C(=O)C",7.53014938137219,-31.7237745033248
"c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1",-28.1697060184082,9.31726799590382
"CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C",10.1285888563982,8.20824381036695
"BrCc1c2ccc3c(c2cc2c1cccc2)cccc3",-21.2485349310261,20.2409643310862
"C1Cc2c(C1)c1ccc3c(c1cc2)cccc3",-30.6275178398355,0.468114771436459
"CC(C1CCC2(CC1)OC2)(C)C",-25.1448192460504,-34.4689593103255
"[O-][N+](=O)c1ccc2c(c1)cccc2C",-12.6326917505565,-24.4247467643774
"COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC",23.5215512947481,33.5254907902249
"CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C",9.16074103526632,9.44346075213287
"CC1c2ccccc2-c2c1cc(C)c(c2)C",-25.3083857467242,-4.42224723939307
"Cc1c2ccccc2c(c2c1cccc2)C",-56.6259153941225,5.44483082261646
"OC(=O)Cc1c[nH]c2c1cc(O)cc2",-10.9937401574185,-25.3550600787716
"N#CSCSC#N",-43.7045232515817,-7.53688125002917
"Nc1nc(C)c2c(c1C)[nH]c1c2cccc1",-24.7503511549465,-7.71002038326833
"[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-]",2.01495951555494,-8.71272866521799
"[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O",-10.910891830377,-15.3848967525361
"COc1ccc(cc1)/C=C/c1ccc(cc1)N",-5.94662461756558,-6.23039809421415
"Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-]",-13.4932772435625,31.9461949851599
"O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1",-7.3694470928689,8.04915838325336
"O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1",-28.6811153051663,13.8903765259635
"Cc1ccncc1",31.2603550025486,-18.7748744636224
"NCCC(N)C",31.3712111800085,-31.2989792650471
"CCCC(C(=O)O)CCC",-55.2298696292689,-5.31707531999906
"CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",-17.8256523553437,21.2299155434204
"CCSCCOP(=S)(OC)OC",-2.92590155201114,-21.713556019367
"CC(COS(=O)(=O)c1ccccc1)C",-8.30192346416653,-15.4272722901601
"N#N=NCCC(c1ccccc1)c1ccccc1",-44.7657768409393,12.7416827662444
"[O-][N+](=O)c1ccc2c(c1)cccc2",6.11635190273951,-28.0540272050241
"CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C",5.90419974277458,34.6233269712492
"CCNC(=S)NCC",-21.8819465553477,47.5424192931271
"CCCC[C@H](CO)CC",-9.9305318591801,-45.1104763256079
"ClCCNC(=O)Sc1[nH]cnc2-c1ncn2",1.75789636753952,-14.825462624714
"CCCCCCCCCCCCC=C",9.91689745840853,1.82687011630267
"N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N",-9.24954415082391,12.2684124196611
"O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1",-5.65049056967729,1.00715667013768
"CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O",17.8733380369126,31.8921613631366
"CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C",4.35624839800115,30.5921928281771
"[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1",-16.2672879730917,-20.2955555774881
"CCON(C(=O)c1ccccc1)OC(=O)C",-9.94131890303504,-10.7262216246268
"Nc1cccc2c1cc1ccccc1n2",-19.361678720039,-19.7761162552623
"O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3",-28.4913687731542,15.5579598296009
"Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br",12.3075279403875,-3.066700979341
"O=Cc1ccccc1",29.526084560133,-18.6544576912152
"CCCCCCCCCCCC=C",-33.2109356453499,30.6013390012557
"CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O",19.3175023989459,17.1941351716323
"CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C",-17.2307814544504,13.6816902972378
"CC(=O)OCc1ccccc1",2.17257632778224,-38.7815499385464
"OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO",3.66971101247528,5.21035105742735
"COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-4.57238659804314,-1.1429470523127
"COC(=O)c1ccccc1C(=O)OC",-13.2781969888291,-28.7247897099207
"BrCc1cccc(c1)CBr",39.2807126020136,0.145618557120488
"c1ccc(cc1)[Se][Se]c1ccccc1",9.51964830857415,-6.73854918931682
"Clc1cccc(c1O)Cl",-60.6454774565789,10.3222508264569
"Cc1cc2cc3ccccc3cc2c2c1cccc2",-26.201561338546,9.85447683464634
"ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl",4.89904165280748,-9.41218678645339
"OC(CO)CN=N#N",33.742429143542,-23.5143099396272
"Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",-45.0649209404378,5.80985741111241
"CCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-28.2670018490699,9.66900201461964
"O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F",-17.1622258924916,18.572758185575
"O=C1NC(=O)[C@@H]2[C@H]1CC=CC2",-43.2152750556537,16.1811195343345
"CN1CCC[C@@H]1c1cccnc1",-18.1994466982748,-32.0636562137925
"Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O",-26.4200389978757,-15.0991444428145
"NC(=S)c1c(Cl)cccc1Cl",16.5020282915053,-15.3316662432479
"CC(=O)N(c1snc2c1cccc2)C",-17.9428286704362,-22.1306150787278
"c1ccc(cc1)/C=N/c1snc2c1cccc2",-2.41053172246379,-9.55695469793629
"c1cc(OCC2CO2)c2c(c1)cns2",-3.9520742770639,-25.2213360516411
"OCNC(=O)NCO",-21.8809177790417,47.5441427491892
"CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-18.4959208953792,-13.0866061844909
"CCNCC",5.96645131028071,61.8258838134702
"C1O[C@H]1C=O",37.6673304595181,-8.02211075179571
"COc1cc(ccc1NC(=O)C)NC(=O)C",-15.3498746608823,-12.7765571076657
"CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C",-40.7675521044157,-19.4697588239352
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3",-19.2410962869392,22.4865839555226
"CN([C@H]1C(=O)C(=C([C@]2([C@H]1[C@H](O)[C@H]1C(=C2O)C(=O)c2c([C@]1(C)O)cccc2O)O)O)C(=O)N)C",29.0198901491341,34.964321155005
"CC1(CO1)C1CO1",32.0727914068236,-20.2545889949143
"ClCc1ccc(cc1)C",18.933516530409,-30.6971426722572
"COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2",-1.24307784717443,22.0986130625908
"CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C",21.8627136394227,37.282928229005
"CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C",8.52013887077123,12.9236236679558
"OC[C@@H](CBr)Br",-18.7754883057994,53.704782332361
"Nc1ccc(c(c1)O)[N+](=O)[O-]",17.9161901693606,-27.9952366576767
"ClCc1ccc2c3c1-c1ccccc1-c3ccc2",-32.8228952027745,2.27974579827765
"Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O",30.4650291863854,13.9569092082232
"Nc1ccc2c(c1)nc1c(n2)cccc1",-18.2638865601648,-20.5006459904053
"O[C@H](C(=O)c1ccccc1)c1ccccc1",-14.1539282265865,-11.2780895991274
"OCCOC(=O)C=C",30.7997232603965,-24.6055659203222
"CC(=O)CCC(=O)C",30.339527842558,-29.6730510291915
"[O-][N+](=O)c1cccc2c1cccc2C",-13.7528915066733,-24.5658096306984
"OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O",43.3100009050788,5.7866409722045
"O=NN(Cc1ccccc1)Cc1ccccc1",-37.7481201991811,-21.1710517017158
"COc1ccc(cc1N)NOS(=O)(=O)O",-4.84865830425639,-22.7908837675727
"O1CCN(CC1)Sc1nc2c(s1)cccc2",-0.148890717757265,-10.996938135846
"CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O",-12.0511779461269,25.3594037504642
"NC(C(S)(C)C)C(=O)O",25.4177663874632,-38.3894018431072
"O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C",10.176008804939,9.76407191937293
"O=C1CCCCC1",28.7458076665092,-35.2011977265859
"ClCCNC(=O)N(CCCl)N=O",-2.22017863028647,-32.8612279785121
"c1ccc2-c3ncsc3CCc2n1",3.26673023268075,-25.425515126379
"COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br",-1.4836303348461,12.7959397302046
"O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3",-8.97032353734576,11.2580142399398
"CC(c1ccccc1)Cl",17.7638562555479,-30.927634937253
"CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C",3.93504645109369,14.4960935429417
"N1CCc2c(C1)cccc2",-60.3309546648976,10.5293155339773
"CCCCc1cc(C)cc(c1O)CCCC",-45.06419860158,5.81027369718742
"C1CCC2C(C1)c1ccccc1CC2",-28.0224507502599,-7.87186136686298
"CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C",27.3797595138382,32.6909174355156
"COC(=O)C(NC(=O)C)CSCC(Br)C",11.1135710037335,-4.68694388282571
"OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO",7.24376250491302,11.052270054389
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C",4.30293989364309,15.9497554159436
"ONc1ccc(c(c1)[N+](=O)[O-])C",8.2729770105685,-33.4191042172662
"COc1cc(C=C)ccc1O",0.366987857710287,-36.1356357640426
"CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O",10.1192181036266,7.62979539035683
"CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC",9.97310335147215,8.96876872525141
"COP(=O)(OC)O",55.1406387992477,-1.50590903559901
"[O-][N+](=O)c1ccccc1C(=O)C",9.69321398198262,-32.2875332596594
"Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C",-1.85313190616522,-7.73049594357934
"OC(c1c(C)cccc1[N+](=O)[O-])O",1.46933464168049,-22.0340760458988
"Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1",-17.5862420418132,12.2575883369323
"Oc1[nH]nc2c1cccc2",21.4546132194656,-22.9459720855908
"CN1CCNCC1",27.2164062034702,-36.5544881018977
"O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2",9.61453801806922,28.7616918083181
"c1ccc2c(c1)ccc1c2ccc2c1ccnc2",-30.7494792719906,-0.4602128356647
"[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",-38.3989536426493,22.311080629084
"Cc1ccc2c(c1)cccc2",6.6424585978438,-28.7634133040532
"[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1",-26.0565815194984,-10.673710526692
"CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",27.1153623693426,25.5261142196503
"CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1",1.95324720082929,13.0262810815988
"OCN=N",38.9956634701199,-7.05521182637591
"CN(C)C",-14.8988121620874,56.6753927240061
"NC1CCCCC1",26.3170013936167,-37.1132840908038
"CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl",-57.4094383549432,-7.33957979805246
"CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC",-2.48336683161037,3.52050714684274
"COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC",4.02409873060552,10.7624935607179
"O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1",31.4500935070933,12.7647463013096
"C(C1OC1)CC1OC1",30.4071680902566,-29.8062365659737
"CCCCCN(CCCCO)N=O",36.7023376813689,0.67216014261967
"CC(=O)Nc1ccc(cc1)[N+](=O)[O-]",1.27153660379965,-34.3523354464255
"Clc1ccc2c(c1)cc1c(c2)cccc1",-16.6301698173979,-19.875790273613
"[O-][N+](=O)[CH-]CCCC",30.4254172633127,-30.2087833967726
"Cc1cc2c(nc1N)[nH]c1c2cccc1",-20.2155935350608,-19.1127049030595
"COc1ccc(cc1)CN(c1ncccn1)CCN(C)C",8.60741882081021,12.8925017098429
"CC(C(=O)N)Br",26.7982553291474,-7.24741775333173
"Nc1cc2ccc3c4c2c(c1)ccc4ccc3",-33.5692174365337,-2.47809124371222
"NC(=N)N",-14.8978223064292,56.6752928343762
"OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-]",-12.0089366428188,32.9842375136739
"NC(=O)CI",25.2219868931908,-5.86561824869355
"Nc1cc(N)c(c(c1)[N+](=O)[O-])C",8.64635209225741,-34.4526404477272
"CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-7.89363921270713,-11.0194959229034
"CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C",1.18636118418462,40.0793407156365
"O=Nc1cccc(c1)C",23.7079124798809,-26.2690360347546
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1",-8.77338692114334,5.44986202725568
"OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C",-4.47371337823398,44.1537005448109
"OC(=O)c1occ(c1c1ccccc1)c1ccccc1",-15.5933760160651,8.05178899160333
"O=C(c1ccccc1)Nc1snc2c1cccc2",-1.80614055410604,-8.06632892873525
"[O-][N+](=O)c1ccc(cc1)Oc1ccccc1",-3.15540362444476,-17.5169503969702
"CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl",5.32301173756897,-13.7479840876603
"O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C",-8.20482459961297,-9.74518601866035
"Fc1ccc(c2c1ccc1c2nccc1)F",-14.9658793554069,-20.7029932638885
"CCOC(=O)CBr",23.5934514050843,-7.67677019435373
"Cc1ccc(cc1)O",25.8550093054814,-25.5502557400215
"COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",2.32176574872725,-20.5388685214847
"Cc1cccc2c1c1cc3ccccc3cc1cc2",-26.2086328486712,9.85292339087134
"[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-]",-11.2226178781831,0.949511524522893
"Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1",-54.8858016045429,4.07852747623873
"CN(c1ccc(cc1)N)C",-2.09499091870204,-38.3027937174266
"N1[C@@H]([C@H]1c1ccccc1)c1ccccc1",-34.1296176017296,28.0626010627542
"COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]",4.59434321519881,30.7069109097117
"[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2",-25.3357973103207,-13.7247035430331
"CCCCN(CCO)N=O",-5.93094715103031,-43.1126226394034
"O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1",-28.2891006992543,7.0126247345443
"OC(=O)C(=O)O",36.9645369167263,-7.34530720426932
"CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C",6.43917651376361,2.7978090938766
"O=C1CCc2c1cc(C)c1c2ccc2c1cccc2",-24.7126147911742,11.1779012933474
"O=CCCCC=O",-42.6797644294379,-7.92501579234538
"OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2",33.1743034133026,16.3977840315513
"NC(=O)OCc1ncc(n1C)[N+](=O)[O-]",-2.80475932541723,-28.9864947400386
"OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C",-2.80606541376007,43.6771184331494
"ClCCN(CCCl)C",-21.8818666552631,47.5425243012328
"O=C1C=CC(=O)c2c1cccc2",10.8703786438776,-25.3704853148388
"OC(=O)Cc1cccc2c1cccc2",-13.2420544029673,-25.9586224605202
"O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C",21.5901221109558,47.8858470232197
"CNc1ccc2c(c1N)nc(cn2)C",-18.514253843784,-26.2482137840854
"CN(C(=S)SSC(=S)N(C)C)C",-1.77756519101601,-22.4024958270081
"OCc1ccccc1",26.0330523470214,-25.6436883351082
"Oc1c2c(ccc3c2OCCO3)nc2c1cccc2",-26.1616910560402,4.37746809658428
"OCCCNC(=O)C(C(CO)(C)C)O",-14.3602966618894,-5.6945451233095
"BrCC(C)(C)C",22.9397463504164,-9.03665231130915
"CCCCN([C@H](OC(=O)C)CCC)N=O",9.70445007734811,-0.540609506599703
"OC1C2OC2c2c(C1O)cccn2",3.27521514301125,-27.328654279178
"c1ccc2c(c1)c(ccc2)CC1CO1",-18.5681943472908,-25.2562610067831
"CC(=O)Nc1cnc2c(c1)cccc2",-8.75917760250756,-26.7748021581931
"CCC(=O)n1ncc(c(c1=O)Cl)Cl",8.7046169003346,-16.6697115458856
"Clc1nncc2c1cccc2",17.3734566203274,-19.3693046449197
"Cc1ccc(c(c1)[N+](=O)[O-])N",11.9807774052443,-33.1178053698452
"CCN(c1ccc(cc1)N)CC",-20.0622004755649,-29.0086420808832
"CC1CCCC1",28.4447479862519,-35.7035452781199
"Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O",-2.56319511908601,32.1003808656148
"O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-]",-11.9910896568964,33.0371448679683
"c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3",-26.490389437695,17.673387006596
"CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O",-10.9597551719772,-5.4981634593403
"COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1",5.09676666943124,28.6539316033701
"O=NN1CCSC1C(C(C(C(O)C)O)O)O",-17.6138816061336,-1.5157616021477
"CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl",-3.0798928340571,4.07731706078308
"CC(=CC1C(C1(C)C)C(=O)O)C",-22.2682787218479,-29.9212571235398
"Clc1cc(Cl)c(c(c1Cl)O)Cl",-55.4552893072262,-5.52151426712168
"COP(=O)(NC(=O)C)SC",1.25263688686889,-44.1647221560513
"c1cnc2c(c1)ccc1c2cccn1",-11.9612835665035,-23.402488051279
"COC(=O)COc1ccc(cc1Cl)Cl",4.30184594036798,-16.514307722802
"Oc1cccc2c1c(O)c1c(c2)cccc1O",-56.5902895345888,13.2077034872105
"OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F",-8.10887081643149,-0.515164345762727
"O=NN1CCNCC1",28.3009022739398,-35.0226031496135
"BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-33.0424221743877,7.16438514010673
"CC(Cl)Cl",-14.8987981657514,56.6753126829681
"[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O",-5.52874054069615,-16.5679421342137
"O=C/C=C\c1ccccc1OC",-1.88997710420631,-35.4506282034464
"CCNc1snc2c1cccc2",0.928700116374241,-30.5838093291353
"O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C",-14.5498260297873,25.4575817405658
"CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C",4.76230034321309,2.52178132624037
"CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2",-15.1033578591274,6.98960238380987
"C=C[C@H](c1ccc(cc1)OC)OC(=O)C",-14.3951461513653,-14.6957550369737
"C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O",-20.3211265160422,-11.6039631811174
"CC(=O)C(=O)C",35.2931448038123,-15.4479541295365
"CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3",-24.2199406836301,-0.056759957947436
"OC(=O)/C=C\C(=O)O",38.2319398746008,-19.2021819995781
"O=C1CCCC2=C1C(C)(C)C(C2(C)C)C",-5.75064475559348,44.6874355005907
"ClCCCBr",6.52301347099275,63.2138451778072
"O=c1cc(n(n1c1ccccc1)C)C",-18.7121770297246,-26.0656804562139
"CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1",-7.67421694757157,32.2103373132638
"Cc1cc(C)cc(c1)O",15.8003259251715,-37.1715924841581
"Clc1c(Cl)cnn(c1=O)S(=O)(=O)C",12.5277911083145,-15.3683171911807
"C1CCC(CC1)NSc1nc2c(s1)cccc2",-4.00174816543268,-2.96219744983769
"OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O",-25.8967612910429,-3.53726157301304
"COC(=O)C1=C(C)C(OC1=O)(C)O",-10.4681706925085,-34.148765280425
"Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",-2.83802099069243,-25.5430153126341
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C",3.91704212244595,14.6145823864517
"Clc1cc(Cl)cc(c1)Cl",23.0213883672784,-14.3805345441619
"CCOP(=S)(SCCl)OCC",38.0874708431702,0.432942759941571
"Oc1cnc2c(c1)cccc2",12.6959863140741,-26.8552728020197
"CCCCCO",31.3529126907021,-30.4481365014472
"OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O",-11.0764312215458,27.5024771821422
"Oc1ccc2c(c1)cc[nH]2",20.1294692541629,-26.7300533654267
"COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC",-56.2910666000531,13.4061676577616
"CC(=O)NS(=O)(=O)c1ccc(cc1)N",-7.27616921594028,-24.7909699935143
"OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O",15.6721853978502,23.3071464659302
"O/N=C/C(=O)Nc1ccccc1",2.65845952279294,-38.5734289375483
"CC(C(=O)NCc1ccccc1)Br",14.044116794152,-6.13000173825012
"c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2",-27.2712869489082,18.8267521572225
"Oc1c2ccccc2nc2c1cccc2",-56.7237796281997,13.1075940962852
"CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C",6.50392731642611,15.4011595971716
"O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C",-19.7818130860711,15.6583140551285
"Nc1ccc(c(c1)[N+](=O)[O-])O",17.6541926265418,-28.179409673654
"O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O",-34.0962600399814,-3.69214649679677
"Oc1ccc(c2c1nccc2)S(=O)(=O)O",-12.9097589967281,-20.2624042567416
"CCC(C(N(C(=O)C(C(C)C)NC(=O)C(N(C)C)C(C)C)C)C(CC(=O)N1CCCC1C(C(C(=O)NC(c1nccs1)Cc1ccccc1)C)OC)OC)C",40.9465801601058,6.99286900791633
"O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl",7.32519836757297,-12.5314071084776
"Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1",-17.6752959129956,12.0187845501886
"Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl",5.28497246815263,19.5429023333464
"CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C",7.10536310940664,7.71721860981282
"O1CC1Cc1ccccc1",4.74217545771893,-38.4494733718154
"N[C@H](C(=O)O)CS/C(=C/Cl)/Cl",10.536889337634,-17.2605366313249
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",-8.34522354892456,-2.98626978994118
"CCC(=O)Nc1ccc(c(c1)Cl)Cl",5.24509982271357,-16.6810805484848
"Cc1cccc2c1c1ccc3c(c1cc2)cccc3",-26.1245160143921,10.6625226824651
"CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",1.42951687028606,-12.0734908419821
"[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N",-0.677674064727234,-9.60293826276668
"Cc1cc2n(C)c(nc2c2c1nccn2)N",-22.0439664918679,-13.3499685782816
"O=C(N(C)C)Nc1ccc(c(c1)Cl)C",-8.6784466224525,-15.9445949026326
"O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4",-18.6862004548497,24.4123846075324
"ClC[Si](C=C)(C)C",55.1408250749846,-1.50595480972402
"c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2",-26.3325944469253,20.4392741156969
"ONc1cccc(c1)C",20.1232138061681,-32.0587125393071
"CCNc1nc(NCC)nc(n1)Cl",-56.2396900118031,-6.25374294434791
"C1CC2CCc3c(C42C(C1)O4)cccc3",-27.8932383944991,-8.0451647610401
"Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O",-53.7676986623622,3.54938249111767
"Fc1c(F)c(F)c(c(c1Cl)F)Cl",18.2332046468479,-13.2440405252309
"C=Cc1ccc(cc1)N",20.2089725146076,-31.2332116050699
"COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC",36.6909904584903,12.2869336679924
"OC(C(F)(F)F)C(F)(F)F",-22.8707754210184,46.0853544589266
"[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-]",0.585741903428697,16.0853084949434
"CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",-37.710664071169,-21.1776590041951
"Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C",-8.36125223813814,7.9547117618779
"C/C=C/C1OC(=O)C=CC1O",1.05971638423571,-37.2261164230615
"[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]",6.68274169321081,-22.149925420117
"C1CCSCS1",-44.1519129115283,14.3239858297594
"CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C",25.7647937932491,22.0387116195184
"Oc1c2ccccc2nc2c1cco2",2.79591858998999,-25.3148041757172
"CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C",6.3047812378779,16.1231285490477
"[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1",-24.7611442313552,-14.2157451255819
"C(Sc1ccccc1)CSc1ccccc1",-3.47328496207401,-8.57232987605267
"Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C",-0.0683515238673586,-10.5214182277754
"Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",6.76032461322122,24.1416839848494
"[O-][N+](=O)c1ccc2c(c1)cn[nH]2",15.0054277305932,-24.6685804549782
"ClC(=O)OCC1c2ccccc2-c2c1cccc2",-24.9797648287261,1.92222744029453
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2",-13.423341973251,27.0329106610523
"O=NN(CCCC(c1cccnc1)O)C",-13.1492121823873,-7.94542175338306
"O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br",21.7564861542211,2.96245146345178
"O=NN1CCN([C@H](C1)C)N=O",24.2587364768296,-38.7589515221779
"c1cccnc1",-44.1519119015238,14.3239897686284
"ClCCBr",27.3431120218148,-6.9969292492419
"c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1",-11.7255983436107,34.1931595886932
"ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",6.92387683755497,-21.4631472896827
"N#CCc1ccccc1[N+](=O)[O-]",13.4655217410488,-29.9315783391058
"NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O",9.36900864150261,6.20162657161597
"OCCC(CCC=C(C)C)C",-14.4064116578185,-44.9957707006415
"OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-27.7122957776366,3.31635836065082
"CCOC(=O)C",36.7008752402391,-19.1128301218477
"CC(CN(C(=N)N[N+](=O)[O-])N=O)C",-8.60622909837214,-43.3802090927147
"OC(=O)Cc1c[nH]c2c1cccc2",2.30834102145821,-27.3963600391308
"O=C1C=CC(=O)C(=C1)Cl",28.2432917247039,-14.4554374276768
"ClCc1ccc(cc1)[N+](=O)[O-]",16.8417243663499,-23.7333404353933
"CCC#N",38.5902790593203,-7.93599893758071
"CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C",-12.7831580787376,19.6701638581898
"O1C=CC2C(C=C1)O2",29.6081625448395,-18.5312521044901
"Nc1nc2c(n1C)ccc1c2nccc1",-20.1297115386564,-20.2823031881737
"COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC",36.8311239131829,12.2491610794914
"CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C",1.41466510670237,23.3524059248995
"O1OC2c3c(C1c1c2cccc1)cccc3",-47.1201056528104,5.36891856322097
"ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3",-19.7575727883402,27.8665321092515
"CCC/C=N\O",34.5659369736912,-22.7863283940593
"COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N",-8.87274975693076,13.4987329867793
"CSC(/C=N\O)(C)C",19.741599457411,-35.12287582529
"ClCC(=C)Br",27.2546649973241,-7.10189829176717
"c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4",-25.927524843688,16.8094035975957
"BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br",13.042549611808,-3.11753238617518
"c1ccc2c(c1)scn2",-43.2193728927278,16.1797308789503
"COCCOC(=O)c1ccccc1C(=O)OCCOC",0.741868872693786,5.52690445497993
"COC1OC1(C)C",32.2942964236439,-28.4025631604527
"OCC1OC(O)C(C(C1O)OP1(=NP(=NP(=N1)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)(OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)OC1C(O)C(O)OC(C1O)CO)O",-53.391388446744,3.39432426705847
"CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F",-0.193668966442521,-13.3284232132096
"CC(OC1OC(=O)C(=C1Cl)Cl)C",8.72198906855689,-16.3162015964038
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC",-1.05112168995662,-31.8772990528828
"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C",35.3455865910747,24.120010381909
"[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl",4.09517854564636,-7.52512617932253
"O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O",-17.6409780769342,-1.18744191124927
"Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C",-6.51682572878196,-2.98893453415163
"BrCc1cccc(c1)[N+](=O)[O-]",20.5558185971584,-7.80229723651559
"c1ccc2c(c1)cc(cc2)[C@@H]1CO1",-10.9875843011836,-24.9639661033262
"CCCCCCCCCCSCn1cc[n+](c1)C",11.2169720024077,4.08955079093043
"[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-]",-19.3345660326664,9.49411546197755
"Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N",-29.7747801901951,-2.78526812300518
"Oc1ccc2c(n1)ccc1c2nc(n1C)N",-22.1344035846635,-15.4052474049621
"COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC",5.37653129863671,-10.5269453454246
"CC(Br)(C)C",55.6889623744102,-3.01340776368847
"CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C",4.74267316421708,14.8401179092029
"CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1",-25.5544890291305,-9.9275897919159
"COc1ccc(cc1)/C=C/C(=O)c1ccccc1",-5.08681568598715,-5.30331947682095
"OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C",20.8566997354827,47.8734696815945
"NCCCN(C)C",5.41646361241827,-46.4466062915468
"CC(=O)OCc1c2ccccc2c(c2c1cccc2)C",-15.3396777801457,18.6339587436445
"CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC",-3.46844843913272,29.4582826170215
"COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC",-38.084095353473,21.1162656399489
"O=C(OC(C)(C)C)OC(=O)OC(C)(C)C",-34.0912157762441,28.0185252636186
"O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-]",4.35365589225514,-16.2283691442916
"COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O",-22.0703279081097,10.4632202897899
"CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O",-4.96841101991146,34.3790262259804
"CCOC(=O)c1cccc2c1nccc2",-6.36562843091453,-15.191124147344
"CCN(c1ccc(cc1)N=O)CC",-20.0556426774842,-28.9834423096024
"OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",-37.8371566812619,23.2074898189651
"[O-][N+](=O)c1ccccc1[N+](=O)[O-]",16.1253381210667,-21.7382723869175
"CCCC[C@H](COC(=O)CCCCC(=O)O)CC",10.5623579061376,4.1432300222294
"C=CN1CCCC1=O",28.9007208370153,-33.5654247020966
"O=c1ccoc(c1O)C",-60.6439851765142,10.3220026073687
"Nc1ccc2c(n1)cccc2",10.5725502414968,-28.5069838521787
"C=CCc1ccc2c(c1)OCO2",0.449715667099237,-34.3949672500145
"O1CCOCC1",-44.1519229201657,14.3239884672198
"Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O",-0.553818326742012,32.7631453902643
"OC(=O)C(Oc1ccc(cc1Cl)Cl)C",5.0652518661839,-16.0557378703241
"CC(=O)OCN(N=O)CCCl",1.53495150631337,-41.314511646064
"COC(=O)CC1OC(=O)c2c(C1)cc1c(c2O)c(O)c(c(c1)OC)c1c(OC)cc2c(c1O)c(O)c1c(c2)CC(OC1=O)CC(=O)OC",34.8526578602086,12.8936428982425
"Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1",-26.0098292023282,7.24977449809828
"Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N",1.14683181433779,-9.97965406325495
"CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2",38.3695249074556,25.6689877994211
"CCOS(=O)(=O)c1ccc(cc1)C",-7.24468232647106,-24.8729036047159
"CC(=O)OC(=O)C",-43.2503087983612,-7.69828038909996
"Oc1ccc2c(c1)c(N)c1c(n2)cccc1",-23.2048682196528,-14.8984392729633
"O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1",-9.2813807714573,8.50404444097095
"COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C",-13.9196643885628,24.953329398622
"Oc1ccc2c(c1)OCO2",21.7170919090485,-22.8453210074836
"c1ccc2c(c1)nccc2",-60.3328394549018,10.5279592656804
"NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]",-18.4962460622519,-12.8409029485947
"CC(=C)C(=O)OC[C@@H](CBr)Br",20.5060395061342,-4.86734235107
"CC/C=C/[C@H](C=O)CC",-4.46067604108819,-43.3186064877943
"ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-19.5569763330597,28.4146991901934
"C1CCC(CC1)NC1CCCCC1",-33.1828932675785,30.571267958524
"CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1",-20.0897374572882,15.6127149418674
"NNc1ccc(cc1)C(=O)O",14.661034030133,-33.4175734562515
"CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC",-0.065212617067702,28.743084454493
"CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.26460847984625,-22.102511489071
"OC(COc1ccc(cc1)CC(=O)N)CNC(C)C",5.88184442823473,3.44528295524514
"N#Cc1cccc(c1)C",23.6227709436316,-26.3696321622844
"CCCCC/C=C/C/C=C/CCCCCCCC(=O)O",12.0038803675728,4.11734881038519
"COC(=O)CCl",-19.2571036546001,55.1997042518934
"Clc1cccc(c1)C(=O)O",21.7043854543919,-19.0824217314064
"Clc1ccc(cc1)Cl",28.3882229360473,-14.1341101996299
"OCc1cc2c([nH]1)c1ncccc1cc2",-19.3726924388352,-20.2122042811624
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC",14.7853341315916,28.6552454257788
"[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1",-24.6767656609281,-15.3065839490271
"O=Cc1ccc(cc1Cl)Cl",19.2922177069236,-15.7142578601305
"Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1",-3.44232513369535,33.3020053073883
"ClC(=O)c1ccccc1Cl",19.225232948747,-15.6435065819146
"ClCCCN(COC(=O)C)N=O",-2.46447443840804,-32.7433815224625
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2",7.14152716984192,29.3741165840739
"COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3",-0.793992723306301,33.2932662365272
"CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C",4.89275531153828,25.4695431510318
"BrC[C@H](Br)C",25.2603183237449,-5.80185364357836
"Nc1cc2nc3ccccc3nc2cc1O",-18.2581683442645,-18.864973695419
"Cc1cccc2c1cc1c(c2)ccc2c1cccc2",-26.2490530038331,9.17377866570386
"BrCCC(CCBr)(CO)CO",-45.061198902096,5.80731485965609
"OC(=O)C(Cl)(Cl)Cl",30.0231634624134,-9.78048536385522
"OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-21.4546753218841,16.9560308906082
"O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]",-3.33290290942543,-5.62264157566557
"Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",30.3885524905865,13.9905925811623
"CCCCCCCCCC[C@@H]1OC1",9.35105439262269,-0.126454626048581
"ClC1OC1CBr",26.993723244522,-7.08106921735465
"Cc1ccc2c(c1C)cccc2",-12.3114265453731,-33.6102832616928
"Nc1ccc(cc1C)c1ccc(c(c1)C)N",-14.1826992272435,-2.49933938207144
"CCC1(C(=O)NC(=O)NC1=O)c1ccccc1",-26.51649567097,-7.11545969842115
"[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1",-21.5886322880842,-18.46001598329
"ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O",-41.0538182153366,-19.344808709174
"O=C1CCc2c1ccc1c2ccc2c1cccc2",-30.702072554689,0.249484449673651
"c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1",-44.9524102768006,12.1608164160398
"O=Nc1ncn(c1c1ccccc1)C",-11.8384211962053,-27.3930424596763
"OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O",20.3565043282888,48.8302533966755
"O=CC1=CCC(CC1)C(=C)C",-19.7985571618504,-35.2665413541376
"Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl",14.4793311885394,-11.9565437180388
"OCCCO/C=C/C=C/C=C/C=C/C=C/CC",-35.6380914115687,26.0584494258039
"CC(Nc1snc2c1cccc2)C",-6.50573389994399,-24.9239025355683
"COc1ccc(cc1)CC1OC1",-7.80667737782029,-33.4702137627624
"NNc1nncc2c1nccc2",9.14121907084852,-31.1673918882628
"CCN(c1cccc(c1)O)CC",-19.8557880183292,-29.2628547573522
"OCNC(=O)C=C",35.8084485603311,-20.3238741317257
"COc1cc2nc3cc(N)c(cc3nc2cc1N)OC",-12.5829190661663,5.41520227753768
"[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C",-20.4228759071785,-8.62211461957849
"[O-][N+](=O)c1cccc(c1O)c1ccccc1",-18.6749727583366,-16.7235567463071
"OCc1ccc(cc1)[N+](=O)[O-]",15.632793764877,-32.3558046080933
"O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl",4.46435397186831,-8.42274244773312
"COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2",-17.6745398603399,13.7788842368416
"CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",-5.25968898786716,-18.3257022772165
"CCCC(=C)C=O",31.4177222318738,-28.7138759581705
"CC(N)C",-14.897869257496,56.6753018497682
"CCCCN([N+](=O)[O-])CCO[N+](=O)[O-]",-12.0982136951513,-42.5035498918188
"c1ccc(cc1)c1ccc(cc1)OCC1OC1",-14.6141519426609,-10.464838587956
"Nc1sc2c(n1)c(C)ccc2",9.73308660425859,-30.3751859627872
"Cc1cccc(c1)c1nc2c(o1)cccc2",-3.95452213622724,-12.7724768238505
"CCn1c(N)nc2c1ccc1c2nc(cn1)C",-21.8265861475987,-7.08635262209265
"O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1",3.489061764266,10.245209874462
"O=c1c2cc3ccccc3c3c2c2c1cccc2cc3",-29.9646693703842,10.1632062204394
"COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(C(O5)C)OC)C(C(O4)C)OC(=O)C)c(c(c3c(c2C(=O)C1OC1CC(OC2CC(OC3OC(C)C(C(C3)(C)O)OC(=O)C)C(C(O2)C)O)C(C(O1)C)O)O)O)C)C(=O)C(C(O)C)O",43.7756041735619,5.77658020769748
"CCn1c(N)nc2c1ccc1c2cccn1",-21.6411263008421,-12.2606389965114
"FC(OC(C(Cl)F)(F)F)F",26.8244708065105,-13.3621501012062
"Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl",12.2296795495364,-10.8283084324682
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F",-5.56817488271137,10.6527734870792
"COc1cc(N)cc(c1N)OC",-45.0634998860277,5.80755742268342
"ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl",0.543766811804138,14.5176145307818
"CC(Cl)(Cl)C",55.6889884098754,-3.01345450479422
"CCOC(=O)[C@@H](C[C@](C(=O)O)(C[C@H](C(=O)OCC)C[C@@](C(=O)O)(CC)C)C)C[C@](C(=O)O)(C[C@@H](C(=O)OCC)C)C",38.3895643996912,10.475700962432
"Clc1ccc(cc1Cl)C(Cl)(Cl)Cl",13.8890016352452,-15.1622462870449
"O=NOC(C)(C)C",35.3228655229023,-27.2158212973586
"O=Nc1ccc(cc1)O",28.3666034102087,-18.9557545446142
"NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1",-24.8483856825045,-11.1424700034366
"C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C",23.3808917478448,37.5039176252069
"CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C",-14.898907488306,-0.876482939156044
"OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O",-21.6545033544026,9.26687398642246
"Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl",4.38876448065027,-8.81420608311348
"Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C",-17.2564100360864,5.2299136258245
"CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3",2.28694057095433,22.7111974794942
"CCNc1cc2oc(=O)cc(c2cc1C)C",-21.8516045729729,-6.48536733326704
"O=NN1CSCC1C(=O)O",21.9820216121613,-21.7830238216576
"CN(c1ccncc1)C",17.7371628694989,-34.6457764708963
"Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",-3.2307419407587,21.6006005932504
"Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C",0.552607222741014,30.0486995100852
"OC(=O)CS",35.4404548355134,-8.28440855214867
"CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC",-48.6886140293099,3.28695586850037
"O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-]",11.0741543000247,-19.7407917115819
"NC(=O)C[C@H]1CO1",35.3640225069484,-19.3958475074944
"COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O",13.2383342617363,12.201255540723
"O[C@@H](c1ccccc1)C#N",20.4086653526693,-28.7806020078071
"CC(=O)Nc1ccc2c(n1)cccc2",-8.62672611569446,-26.7445579097828
"OC1=C(C)CCC1=O",-55.2396368892302,25.523950075771
"CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC",40.5914713959578,15.0553272080515
"Clc1cc(Cl)nc(n1)N",23.996520124997,-14.3059516985078
"[O-][N+](=O)c1cccc2c1snc2Cl",13.1340983499467,-17.1566435161694
"CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC",-38.1344100708961,21.5586579876879
"CC(C(=O)NCc1ccccc1)Cl",-4.48975580712585,-27.2094608021443
"OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C",-23.0165688263675,25.5619229711523
"NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1",-0.504421545361064,27.1079625253646
"OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N",-37.4620379298177,23.8324859504714
"C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C",-15.1524776502873,-12.9009195769321
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-]",-25.2387961935027,1.21415222763255
"OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C",37.2293082901471,25.0712221077142
"CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F",-9.89030085067094,21.1992563144025
"OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3",-18.3814834762833,28.2782865689007
"Clc1ccc(c(c1)O)Cl",21.6927327650193,-15.8771020645915
"[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]",2.35599019389445,-8.73800036483789
"CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H]([C@@H]3[C@@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO",39.6473051511975,9.32621072854423
"CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCCCC(C(N)C)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C",38.5192771793088,10.1655960882769
"OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O",41.9346434629086,6.17925215485233
"C1CC2OC2CCC2C1O2",23.8563076512854,-38.8964803418255
"O=Cc1cccc2c1nccc2",7.8649967891595,-27.6613904310699
"[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N",16.0999749672273,-8.94302399407795
"Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O",-39.5341106822701,-19.8854832935768
"Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O",-10.9128086128144,-15.6746882010016
"Nc1ccc(c(c1)C)C",18.0105393729077,-35.241552546404
"O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C",38.2202756708938,25.7796469468748
"OC(=O)c1cc(O)c2c(n1)cccc2",2.64770754446365,-25.5305772354525
"N#N=NCC(C(C(C(C(=O)O)O)O)O)O",-16.6030675377243,-33.3217090928025
"CCCCN=NC(OO)(C)C",-9.8457897493404,-42.29892845941
"[O-][n+]1c2ccccc2nc2c1cccc2",-56.7248683881805,13.1068256553858
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2",-28.6718722104563,14.0245598820437
"CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2",-10.908631741921,28.05505123956
"COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C",28.1042985169836,19.4287524679759
"CC([C@](C(=O)O)([C@H](O)C)O)C",38.0843267863099,0.43371980054493
"OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O",1.1378628029287,19.3053790050885
"NC(=O)C12OC2C(NC1=O)(O)c1ccccc1",-24.2018876969379,-13.3192793162785
"Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]",-6.24261718994335,6.9510325443776
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O",-20.2673907487785,15.6107074752302
"c1ccc(cc1)c1ccc(cc1)c1ccccc1",-23.0852956537646,-1.81156145355025
"CCCC[C@H](COS(=O)(=O)O)CC",-14.4231292342907,-6.75926182104328
"c1ccco1",37.2543257168159,-8.33154254255284
"c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3",-24.8871880958185,22.6416270120354
"OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",6.47677563591645,20.0350985241662
"CCOC(=O)N(CCCC(=O)c1cccnc1)N=O",-8.0103560109607,-2.33875748088795
"CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3",-8.84005693071133,13.4328584309859
"CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C",1.06673372237614,40.0805182952618
"Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O",-28.8684081372185,-2.80081994639044
"BrC(C(=O)O)Br",25.5885478110543,-5.82646714304359
"OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C",1.2567626799135,18.7554589257382
"NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl",10.9921335429593,34.165733746606
"C1CCNC(=O)N1N=O",28.6973119097956,-34.506176101861
"S=C(Nc1ccccc1)Nc1ccccc1",-24.4343911270591,43.8865444225584
"CCCC(=O)c1cc(O)c(cc1O)O",-14.7357962483519,-29.2560363091034
"CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C",3.77670236520209,15.0925057933672
"CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C",40.5648924475423,24.3010943914853
"CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C",35.6604242213105,24.0816647445609
"O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2",-20.4430504000922,15.5155258114937
"COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C",12.8070707682897,28.1212144108351
"O(Cc1cccc2c1cccc2)CC1CO1",-13.9439427520232,-9.5356292401722
"[O-][N+](=O)CCC(=O)O",35.0125728337034,-20.1652125656455
"[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-20.0531110429175,27.7900530292621
"O=c1n(CC2CO2)sc2c1cccc2",-8.60433584970551,-24.0801381707454
"O=CNc1ccc2-c3c(Cc2c1)cccc3",-23.9272222397646,-14.9848690801196
"CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C",-48.4329793158799,3.82653389110356
"Nc1cc([N+](=O)[O-])c(cc1C)N",8.62573595448149,-34.4326660128436
"Oc1ccc2c(c1N)cccc2",4.56389153765733,-27.6642029036562
"COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O",-17.6183815572894,18.318511116575
"OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C",0.1239454112139,-5.40682580733024
"CCn1c(N)nc2c1c(C)cc1c2cccn1",-24.273144779929,-5.28958551964787
"C[n+]1c2ccccc2cc2c1cccc2N",-25.0923278043497,-7.67551679213396
"ClCCN(c1cccc(c1)/C=C/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC(=O)N2)C)C1)C)CCCl",40.4132410371747,23.1306968876975
"CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C",3.50826330187148,13.8560071929319
"OS(=O)(=O)c1cccc2c1nccc2",2.60273678900917,-23.8391260600018
"c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1",-56.0012169674129,21.9497757570382
"NCCCCC(C(=O)O)N",-6.01898247038759,-43.2354428100442
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3",-24.193518795772,8.31966797497126
"COc1ccc(cc1)C(=O)C1OC1c1ccccc1",-6.07805975032813,-0.864445177502829
"FC(C(C(Cl)(F)F)(F)F)Cl",20.2654736358574,-12.9806007554143
"COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3",-7.66814738498507,23.916597773628
"O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3",1.61442631385363,40.1172856391937
"Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C",-45.0338490996714,11.9080373803054
"Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",-33.2364393958657,3.92926809131815
"CN(N=O)CCCC",5.67161706068326,-46.1016711286477
"COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O",11.570031846743,30.9036414290399
"O=Cc1ccco1",33.696903936163,-14.5892951584008
"CCN(C(=N)N[N+](=O)[O-])N=O",10.0334306710474,-43.7804441480246
"Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",12.8879672853669,-11.2334446695508
"Oc1cc(Cl)c(c(c1)Cl)Cl",18.8672315064009,-13.8763465861047
"CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl",3.03163359611414,31.5587010995303
"ON1CN(Cl)CN(C1)Cl",23.7978094567683,-16.1927824206388
"CCCC[C@H](C=O)CC",-6.54705943565201,-43.5309401864366
"COC(=O)C1=CCCN(C1)N=O",0.180710049497446,-37.2887847644246
"OCCN(C(=O)Nc1ccccc1)C",-7.96383172375754,-17.6747107482018
"CCSCCSP(=S)(OC)OC",-2.86907611693224,-21.6565403556018
"O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C",-20.5674754367254,15.5629363502598
"OC(COc1cccc2c1cc[nH]2)CNC(C)C",5.32872889413854,3.36082180202034
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"CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1",19.657281833693,31.5812542495052
"O=C1C=Cc2c3c1cccc3ccc2",-11.9218701305452,-22.1934439149502
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"CCOC(=O)C(=C)C",30.5026510142665,-26.4235066063587
"CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2",41.0216085629718,25.0152036161072
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",-9.71623613561032,-2.67935295386393
"CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C",-10.5610787995319,24.1764084450845
"N#Cc1ccc(cc1)[N+](=O)[O-]",20.4221740538646,-23.430117343043
"CC(Nc1ccccc1)C",-4.41042552928308,-39.5941786618993
"O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1",-17.0594911090393,21.3692902518236
"CC(=O)n1cncc1",29.8696946506707,-20.3991938389157
"O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C",-27.0017429371125,-34.7136513541078
"Nc1nc2c(n1C)ccc1c2ccnc1",-20.3608618850584,-20.1276338033935
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"COc1cc2c(cc1O)CCN[C@@]12CSC2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2N([C@H]([C@@H]1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4",40.6799002455778,7.05333201220101
"c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3",-28.1249274670954,7.82571463707687
"BrC(C1=C(Br)C(=O)OC1)Br",22.3227729342188,-2.56190525037456
"CC1(CO1)C(=O)N",32.5604365636743,-19.2478778693098
"c1ccc(cc1)Nc1ccccc1",-33.6969606790726,30.9757657004427
"OCc1c2ccc3c(c2cc2c1cccc2)cccc3",-19.4872777868158,15.8764253200118
"Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-]",-7.90915390499333,8.92509781553543
"C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-]",-7.86530871015889,-24.0599956125489
"CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC",-41.5428519786791,-19.1705881917203
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"O=CNc1ccc(cc1)Oc1ccc(cc1)Cl",-1.57049440886996,-11.8496749472769
"ClCC1=C(Cl)C(=O)OC1O",19.3126178862816,-15.2719565673002
"[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl",14.4659267917797,-13.1441182166298
"[O-][N+](=O)c1c(O)ccc2c1cccc2",3.08132687166479,-25.1522156669077
"CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC",-1.49322419460189,2.64910915560766
"Nc1[nH]ccc2-c1c1ccccc1n2",-13.1805608740637,-23.4028951586316
"O=NN(CCCC(=O)c1cccnc1)C",-8.13935082650151,-17.4663341510652
"CCOC(=O)C(C(=O)C)Cl",6.09562218261519,-42.1147531227248
"O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C",-26.107806480585,-2.67106952157827
"C1CCC(CC1)N=C=NC1CCCCC1",-33.9210828055584,27.7435042925802
"CC1CCC2CC1C2(C)C",-22.9565108953686,-36.2163347747657
"[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1",-27.3644064079302,6.04868843272622
"CCOc1ccc2c(c1)C(=CC(N2)(C)C)C",-22.2998286812553,-4.25147152516896
"C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C",1.9714277103616,22.3695257025542
"CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1",-44.6156332078744,13.1667523626661
"Nc1ccc(cc1Br)c1ccc(c(c1)Br)N",12.155782519888,-3.68649345511984
"CC(Cc1ccc(cc1)C(C(=O)O)C)C",-16.164575335064,-5.68322430818946
"CCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-10.1051277005591,31.9078714289003
"Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-]",2.55685421044625,-11.2818259813283
"CNCC(c1ccc(c(c1)O)O)O",-14.6156884911366,-31.2358891705756
"Cc1cnccn1",32.791409771282,-16.7501480757942
"c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1",-55.123213996118,4.22176079778624
"c1ccc2c(c1)ccc1c2nccc1",-13.679730039506,-22.6550613024287
"c1ccc(cc1)Nc1ccc2c(c1)cccc2",-5.51335236227003,-5.14765578331581
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO",7.95267112429334,7.33081160078692
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"Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C",1.76715021952605,45.2847272628975
"CCC(OC)(C)C",55.14067807675,-1.50598282220345
"CC/C=C/C=O",36.1410619173726,-18.8811215898825
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"CCOc1cc(C=O)ccc1O",-1.64252413724789,-35.3551972978861
"CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C",8.51680964861681,33.1439101464594
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C",4.12354154749528,15.4912756312443
"O=NN1CC(=O)NC1=O",30.3530865338502,-15.4932167927245
"Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",-10.6029492435639,0.382328670840387
"OC(=O)CCCCC(=O)O",8.44861091374418,-45.027920632794
"C=CCN=C=S",35.7278284002017,-11.907152088477
"COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O",20.2367072879156,30.3714747428242
"COC(=O)CCC(=O)OC",7.27358819528895,-43.2228332924667
"COc1ccc(cc1)C(=O)/C=C/c1ccccc1",-5.03306275897565,-5.28059814156862
"Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C",-7.95708437456079,22.4454593211695
"OOC(N=NC)(C)C",29.5312451649819,-30.1748264809259
"O=C(Nc1ccccc1C)CC(=O)C",-7.36205241587886,-17.9418571698048
"CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C",29.172586859925,22.6287157518822
"Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C",-7.20617992450321,34.8078709810728
"CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O",4.34205365549917,5.45446669725945
"CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC",-48.7458064218064,3.17536579879004
"CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C",9.57812865262543,13.8956294597622
"O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3",-28.5183716388596,16.0075920968505
"O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",3.66375342496936,21.8804532138626
"O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C",-4.24609102786058,43.9797496164559
"Brc1cccc(c1)[N+](=O)[O-]",22.3632143678285,-8.33521906149801
"Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O",-0.659729282573937,32.944064864216
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",34.3483963654702,19.5147079213185
"Cn1c(N)nc2c1cc1ncccc1n2",-18.5785630876755,-21.7524380742647
"COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2C3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2",37.4161312081759,15.271338179738
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl",4.73086914704081,26.3011381566826
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl",4.73054752588226,26.3008583410241
"OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3",-24.4899121236436,23.1406643160642
"COc1ccc(cc1)C(C=C)O",-7.93151687898248,-33.4849438279937
"BrCC(=O)N(Cc1ccccc1)C",14.0588292311776,-6.15107297007806
"Oc1ccc2c(c1)cccn2",12.6615311233476,-26.7780527660422
"CCO[Si](OCC)(OCC)C",38.0754478072814,0.436023194573098
"O=CN(c1ccc(cc1)c1ccccc1)O",-17.4946951635947,-17.3736674459662
"OCC1=CCN2[C@H]1[C@H](O)CC2",-19.3956565438971,-36.4284202745593
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2",1.46160274376307,13.6374230784901
"CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O",5.11466724039636,31.3055642482836
"CCN(C(=O)N)N=O",35.610337334322,-22.9524678521247
"[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-]",-38.2487079415736,22.4179957171463
"Cc1cccc2c1cc1ccc3c(c1n2)cccc3",-26.1498571198705,7.64963518858539
"c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1",-14.1123005548384,29.9555684110287
"O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C",3.33813163416115,3.25011209402306
"NC(=O)OC1CO1",38.0936353318493,-18.2872219399609
"Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",-4.69236236326196,8.84743682539248
"[O-][N+](=O)c1cnc(n1C)C",19.3303272639908,-28.0031229909375
"CCOc1ccc(cc1N)NC(=O)C",-16.1945185296107,-27.7501847807731
"CN(Cc1ccccc1)C",-4.3841217062482,-39.6934648442066
"C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C",-26.2366798504317,-3.02646513609127
"CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O",11.0909946164866,3.97590583721889
"O=C1NCNC(=O)N1",53.0168730794589,-1.19741557190018
"ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@@H]1[C@H]2[C@H]2C[C@@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl",18.498823015065,0.377171909813422
"CNc1ccc2c(c1C)nc(c(n2)C)C",-19.4257069725783,-6.95423420124578
"ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC",-2.40099222875002,22.7508362001671
"OC1c2cc3ccccc3c3c2c2c1cccc2cc3",-27.3501966583827,17.5320077893258
"COC(=O)c1oc(c(c1Cl)Cl)N",11.3884803982112,-16.8338821473373
"C1CC2=CC3C(C=C(C1)O2)O3",-44.6135862282935,13.1715179780463
"CC[N+](=NC)[O-]",-19.1503702746429,55.5568332241039
"O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1",-0.105063470356394,-8.64875405323239
"CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-]",-16.4493420539864,-12.4733000123765
"c1ccc2c(c1)c1ccccc1c1c2cccc1",-31.4651057177032,1.97406650047387
"O=CCC1CC(C)C(O)/C=C\C=C/CC(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)CC)OC(=O)CCC)OC)O)C",42.4061324858792,6.41587488793592
"OCc1c(N)cccc1[N+](=O)[O-]",9.48409919284225,-33.9314516738693
"[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-]",13.5069337333869,-21.5350008033178
"ClCCOCCCl",-42.799387202708,-8.32263470197518
"O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]",2.22114141327875,-14.7656963475027
"Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2",-17.8806859822891,15.8896681405443
"[O-][N+](=O)c1cccc2c1nsc2",15.0148822429212,-19.2154127583009
"[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C",1.72531852094044,-21.8606303040707
"CC(CO)Cl",35.2376576525116,-13.7986565787521
"CC/C=C/C=C/C=C/C=C/C=C/OC",-7.77179671865101,-18.57813755529
"CCCCCN1C2C1c1ccccc1-c1c2cccc1",6.15400806410791,13.5332489388901
"CCCCN(CCC(=O)C)N=O",-12.2203119187829,-42.9816505815913
"Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-24.2809261776707,23.4792643917183
"COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",-19.2936689421095,13.5063926925601
"[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4",-28.6823632548949,15.4006862916437
"ONS(=O)(=O)c1cccc2c1nccc2",-13.0904280543802,-20.0810834396225
"COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O",12.5124080585284,30.4015243102372
"O=C1c2ccccc2C(=O)c2c1ccc(c2N)N",-29.7703114331961,-2.78274562807566
"O=NN1CCCC[C@H]1C",24.831487037656,-38.4401184374388
"Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O",-3.81931959798786,5.64125675738227
"ONc1cc(ccc1C)[N+](=O)[O-]",8.16315341205771,-33.5755515007495
"Cc1cccc2c1nn[nH]2",19.810384640782,-27.2420979751513
"[O-][N+](=O)C(C(O)C)C",-21.8810660646027,47.5438877947605
"CC(=C)OC(=O)C",-42.7670373102576,-7.89107756117606
"NCCNC(=O)c1ccc(cn1)Cl",-3.29044563158938,-29.2995619280943
"CN([C@@H]1C(=O)C(=C([C@@]2([C@@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C(=O)N)C",28.9552143676158,34.9670507769123
"c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1",-26.2990526872519,17.1738088561291
"CC(=O)Nc1cccc2c1-c1ccccc1C2",-23.2736020294616,-2.87167302550555
"Cc1c(C)c(Br)c(c(c1Br)Br)Br",21.0966163442217,0.705761642162762
"ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl",-9.00768252356314,16.711671519743
"ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-9.7375422124399,-2.74233986868792
"O=CN(c1ccccc1)O",20.8185760044081,-29.3529526012926
"CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC",22.2287135325593,9.63858102915099
"Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1",-16.235561338361,18.6651785722869
"CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@H](C2=CC(=O)C(=C[C@]12C)Br)F)F)C(=O)COC(=O)C",36.8689865127531,15.2142790171931
"CC(=C)C(=O)OCCO",6.75484421167999,-44.2926959614584
"OC(COc1cccc2c1OCC(C2)O)CNC(C)C",9.5677102382766,7.58906789227534
"Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO",-22.3152411846518,-23.7347217235567
"Clc1cccc(c1)c1nc2c(o1)cccc2",-2.17057370211667,-16.1522240122442
"Nc1cccc(c1)O",53.0052276797642,-1.27333784531424
"CCOS(=O)(=O)c1ccccc1",0.997375843812541,-30.6833679211528
"COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",15.3555823461581,27.8908152340798
"Fc1cc2cccnc2c2c1cccc2",-14.4020775683098,-21.6679010642325
"N/N=C/1\N=NC=C2[C@@H]1C=CC=C2",7.3372668760292,-29.5042917221131
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl",6.67189510901072,-21.3167984517257
"CCC(C)C",34.9650972758614,-26.0895406011892
"[N-]=[N+]=NCCC(C(=O)O)N",9.92104094387057,-44.5881326520627
"NNc1nncc2c1ccnc2",9.16046006783858,-31.1942902606511
"[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]",37.3742104322192,0.571172505470388
"Nc1cccc2c1C(=O)c1ccccc1C2=O",-27.1391076686197,-14.2325512682024
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-]",8.24098111998691,24.9318769655141
"Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O",20.2499323657699,2.65271890153243
"Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1",-13.9504108841534,22.412658401047
"CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC",10.9113034296512,33.5163719381435
"COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C",-4.71196496767208,-1.72155152796712
"O=c1oc2cccc3c2c2c1cccc2cc3",-34.3195870333931,-5.09154224627285
"NC1=N[C@@H](CS1)C(=O)O",24.2868775151649,-20.37276685216
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I",21.3781740188001,-3.70177883313324
"Nc1nc2-c3cccnc3CCc2s1",-13.4518390645723,-22.2806643288565
"Nc1c(C)cccc1O",-60.6420024047675,10.326466765183
"Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-25.4326597774455,21.6649145479555
"[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-]",-23.7133577135499,2.75621830092372
"OCCOCCOCCO",-4.44503031382179,-42.5798784421571
"CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC",-41.4220149120818,-19.2162606768313
"CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",35.2664854103715,24.2103032747428
"CCCCCCCCCCCC(=O)NCCO",10.8513648014988,3.43157440230239
"CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C",3.7058954327372,46.2328961545625
"Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3",-24.1383282412794,23.6607792583438
"CNc1ccc(cc1)N=Nc1ccccc1",-4.72755000463969,-14.2172656074884
"Nc1cc(C)c(c(c1C)[N+](=O)[O-])N",-12.2769085142753,-35.1465204772581
"CN(C(=O)Nc1ccc(cc1)Cl)C",-5.46362738341133,-28.5191328603637
"[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]",-10.7427978945945,-30.290800851818
"CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1",29.3185404750721,24.990705902945
"ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl",-57.280267011076,-7.2027765156581
"C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1",17.6667775174462,35.8154489287523
"ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl",17.984214812229,-12.7726380687549
"CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",27.1575793019096,18.2440909972365
"CN(c1ccc(cc1)/C=C/c1ccccc1)C",-4.56262802308174,-1.44983277575497
"Nc1cc(nn1C)C1CC1",3.47105027393738,-39.8410459643227
"OC(=O)[C@H](Oc1ccc(cc1C)Cl)C",-14.9422776389971,-27.9302777986761
"OCCCCN(N=O)CC",-5.87112405537496,-43.0781366746771
"O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1",6.98429214067773,8.21557224083941
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1",-19.1464549204368,29.78459611599
"CCOC(=O)C(=C)C#N",30.403614515786,-24.7948420859651
"OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]",-6.72370410231585,9.8503097545971
"Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-]",-4.19378823441781,-3.15253447234974
"CC(N=C=NC(C)C)C",-39.2469957586925,-37.6828214166216
"Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl",-3.9286786465917,-10.6645649619366
"c1ccc(cc1)Nc1cccc2c1cccc2",-6.45653442775735,-4.51208024398942
"N#[N+]c1nc[nH]c1C(=O)N",27.7467288449081,-20.2902109415928
"c1ccc2c(c1)c(OCC1CO1)ccc2",-6.32042462540258,-14.4811504733353
"Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2",-7.91496477067795,11.1007351697335
"O=C1NC2(C(=O)N1CCN1CC1)CCCCC2",4.92098448009206,1.20753829938189
"OC1C2OC2c2c(C1O)ccc1c2cccn1",-26.5185907593626,-10.1727310743451
"OC[C@@H](CCl)O",-19.1229226618218,55.3118695470901
"CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C",20.5938948954522,26.9441948039126
"CC(=O)c1ccc(c(c1Cl)Cl)Cl",12.6508006872951,-15.4849492344411
"Cn1c(N)nc2c1cccc2",8.55678866961147,-29.8332819815872
"OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O",3.01478882833035,15.6189862469701
"c1ccc2c(c1)cc1c3c2cccc3C=C1",-34.3194389702685,-5.19545792964902
"O=Cc1ccc2c(c1)OCO2",15.3382740836002,-25.3388241135479
"COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4",-17.7649401879104,18.7565809697838
"CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C",3.32714396679485,7.75976258366029
"CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC",11.6528051622166,33.2420501042301
"BrCCCCCCCC(=O)O",14.6200945376409,-5.97446127020398
"Nc1ccc(cc1F)c1ccc(c(c1)F)N",-18.0250908241732,-17.8233895975299
"O=C(c1ccccc1N)OCCc1ccccc1",-5.23975869887634,-3.4585607650801
"Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O",-6.39142717422707,23.9207961714498
"Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2",-8.40256773444487,7.78721320900682
"OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-18.3793824209063,28.5305838563191
"OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C",-14.2973139771167,21.6069858638822
"Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N",1.04584312918394,-9.99555560936014
"Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl",4.06803492232333,-7.59324447183389
"Nc1cccc2c1snc2Cl",15.5837714361419,-18.3649825176651
"c1ccc2c(c1)cc(cc2)OCC1CO1",-5.89063407644174,-14.8142912430459
"O=NN(CCN(C)C)C",-4.91798373697454,-45.0762504910707
"Cc1ccc2-c3c(Cc2c1)cc(cc3)C",-34.1183379531661,28.0481335502655
"COC(=O)c1ccccc1",7.20635739069732,-39.9567707099576
"O=NN(Cc1cccc(c1)C(F)(F)F)C",-5.46572399290946,-22.6944811146875
"O=Cc1cccc(c1Cl)Cl",19.5135225648867,-16.2894028836656
"CCOc1ccc(cc1)NC(=O)N",-7.49126802095175,-34.160880766863
"OCc1ccc(cc1[N+](=O)[O-])N",8.33255542948241,-33.3389062057997
"O=CN(c1ccc(c(c1)Cl)Cl)O",11.8464470566945,-17.8449226854043
"Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N",7.8161236913113,29.3825103846296
"Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",-33.2362580716447,3.87248775593895
"O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C",3.55218852296237,46.0996835079374
"N#N=NCC(Cn1cnc2c1ncnc2Cl)O",-0.926787382811201,-14.6355642382953
"O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2",-12.3345717360157,33.8667859493709
"OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2",-15.6827969458679,20.1704316227044
"[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C",-24.4798333779199,-4.01845833361415
"COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl",3.47573525652036,-8.92737887091534
"CCC1OC1c1ccccc1",-5.1605971549058,-34.2522365157291
"CC(Oc1ccc(cc1)Nc1ccccc1)C",-12.9233552805092,-3.03118003278737
"[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1",-1.1436191322559,-31.5444654912082
"O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O",-10.627198554227,36.3530647930924
"[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2",-19.3658179669042,22.5421426284042
"OC(=O)Cc1ccc(c(c1)O)O",4.14964839140843,-35.1026026709251
"ONC(=O)CNC(=O)c1ccccc1",-4.26485943867412,-28.7492784072074
"CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N",-1.04807260150393,17.824827995082
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2",-17.080832289051,24.5583186203587
"O1CCN(CC1)SSN1CCOCC1",-9.90187872951259,-8.99208199780115
"CC(C(=O)N(c1ccc(cc1)Cl)O)C",-10.1855783500563,-16.961142507157
"OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO",-2.43793280085822,22.7461425241123
"OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2",-0.121810932357511,29.1468365524633
"CCOC(=O)CNC(=O)C=[N+]=[N-]",1.79696627409474,-40.6233805913088
"Nc1ccc2c(c1)ccc1c2cccc1",-22.5911887280678,-17.9872069197448
"C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2",-33.594379044779,30.8886738441542
"Nc1ccc(cc1)Oc1ccccc1",-3.48117474337221,-18.0072314034967
"NCCCN1CCN(CC1)CCCN",9.46334512937561,1.03758369265827
"CCOC(=O)N(C)C",7.11048755714614,-44.7397690796829
"Cc1cccs1",33.4096049954435,-14.809574656067
"Nc1ccc(c(c1)C(F)(F)F)Cl",13.3561567095099,-20.462592590919
"CC=C",4.06174607070178,63.2357667278206
"BrCC(=O)Nc1ccc(cc1)C",16.7330609364718,-6.74858558545641
"CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C",-5.95076563491446,-17.4252856322147
"COc1cc(CNC(=O)C(Br)C)ccc1OC",10.7720844064033,-4.49087583193031
"Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2",-24.6614512803505,17.4939048373553
"[N-]=[N+]=NC[C@H](C(=O)O)N",28.7856965762761,-26.9347786111941
"CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C",-3.89456620221043,-1.14418662527446
"CC(=O)NC(C(=O)O)CSCCCl",-4.9278216644367,-22.2677176328391
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]",-28.9292499645754,14.5175860661991
"CCCCCCCCCCCCCCCCCC(=O)O",22.309320059776,9.76343207103341
"[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-]",2.41106341627123,-7.30273909421173
"CCc1ccco1",30.2440828634823,-20.9371716205514
"Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1",7.02970521585962,-8.72001484243554
"OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O",16.5367743970103,9.62486404710486
"c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2",-5.12366768354049,29.7599212518476
"N#CC(=Cc1ccccc1Cl)C#N",9.47491374780215,-19.6711435660371
"Brc1ccc(cc1)C1OC1C(=O)c1ccccc1",9.66349080138188,-5.52723568478462
"ClCCN(P1(=O)OCCC(=O)N1)CCCl",-18.4366460905989,-9.29158493191384
"BrCC(c1ccccc1)Br",21.7548453072132,-4.57258573005003
"O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2",-54.8663601124025,26.8308394233778
"[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C",-11.5956940502864,25.6145403340693
"Cc1c(N)c(C)c(c(c1C)N)C",-21.4887105979774,-31.4329717580761
"c1ncc[nH]1",37.3681374089956,-8.26828576040933
"Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2",-9.84973343567545,10.1918835892923
"OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3",-10.2085902882577,31.9251257380736
"BrCC(=O)c1cccc(c1)OC",16.7668833292911,-6.86151071205546
"O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C",-7.09608357837437,32.0866205897216
"CC(=O)Nc1cccc2c1ncc(c2)F",-12.6890974731814,-27.2781446196787
"Nc1ccc(cc1)/C=C/c1cccc(c1)N",-5.69589017285376,-8.951855696165
"CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",-5.37438324796558,-18.1611000176569
"O=C1C=C(O)c2c(C1=O)cccc2",6.44148710303604,-26.2522148352812
"O=C1C=C(O)c2c(C1=O)cccc2",6.44148710320306,-26.2522148608678
"Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3",-25.0313667424478,-34.0198021154786
"[O-][N+](=O)c1cc(ccc1C)C(=O)O",6.07342670496333,-31.6894963620125
"ClCCN(c1ccc(cc1)CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)N2)C)C)CCCl",40.5063221554476,23.3125548075696
"On1nnc2c1cccc2",23.6719834646349,-21.5248312253106
"CCc1c(Br)c(Br)c(c(c1Br)Br)Br",21.0614818725738,0.876789931186162
"O=C1C=CC(=O)C=C1",32.0594173717408,-15.6324072039801
"Oc1cccc2c1cccc2",9.77803039979989,-27.8420786986305
"Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O",-27.9297710795924,1.74986592955988
"O=Cc1ccc2-c1cocc2COC(=O)CC(C)C",-4.48262912158808,1.03160430405444
"O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2",-16.5167636148731,28.6823122159192
"CCCCOCCOCCOCc1cc2OCOc2cc1CCC",14.2880393710761,14.6867461550777
"Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C",-40.9058206780564,-19.3890496030461
"ClCC(CCl)(CCl)CCl",41.1671498509127,-0.308984407030588
"OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3",-28.3011823218929,6.27248326101679
"C=Cc1ccncc1",28.4756169693969,-21.7977472873118
"CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl",12.3507792781917,24.4214205988075
"COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",-11.2775327076263,-12.0373534467719
"CC(NCC(c1ccc2c(c1)cccc2)O)C",4.55554196604107,1.93395962505098
"N[C@@H]1CC[C@H](CC1)N",24.8947865165819,-38.6708871987738
"ONc1nc(N)nc2c1[nH]cn2",13.6874976942468,-31.1383433470808
"[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1",-26.6124142023285,-14.7689887075056
"NC(C(=O)NCC(=O)O)CS",0.411006712581265,-41.0852565312907
"CNC(=O)ONC(=O)C",30.4060100495055,-25.2225345041438
"Cc1ccc(c(c1)N)[N+](=O)[O-]",12.0191296829881,-33.1969386095163
"Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2",-14.4972587464816,28.3670033727596
"Fc1ccnc2c1cccc2",13.9765093662122,-26.0282910403236
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC",6.20860143139181,33.3444188131847
"Cc1cccc(c1O)C",-60.641881366723,10.326632461315
"COCOC",6.14881319100374,62.1782390450955
"NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1ccc(c2)N=N#N)N=N#N",16.4813427556522,28.7902175530113
"CCOC(=O)CNC(=O)C(Br)(C)C",13.924821903749,-6.0776969955985
"Oc1ccc(nn1)O",32.6013823905355,-15.5319095815794
"Cc1c(C)cccc1N",-60.6418408356158,10.3266097882599
"Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",13.6648463601873,-21.5130907824738
"N#Cc1ccccc1C",23.401840230225,-26.6502766524476
"COc1ccc(cc1)CC=C",-1.66862045376784,-36.262668941011
"COc1cccc2c1C(=O)c1c(O)c3[C@@H](O[C@H]4C[C@H](N)[C@@H]([C@@H](O4)C)O)C[C@](Cc3c(c1C2=O)O)(O)/C(=N/NC(=O)c1ccccc1)/C",35.9175651063794,12.1642907164917
"CCOC(=O)NNc1nncc2c1cccc2",-6.78439846594328,-11.9879203936285
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC",-7.74434786913857,-11.5767497505766
"CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C",21.7639171206777,47.6188475498283
"OCC(CO)O",-19.0757910616737,55.5928988110314
"O=Nc1ccc(cc1C)OP(=S)(OC)OC",-11.2463516323978,-12.137211271506
"O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C",6.14647567691988,0.816103489643695
"O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1",-8.52885356043742,11.6735347191877
"CN(N=Nc1ccc(cc1)Cl)C",-2.80760262350727,-30.8666254229668
"CCCCCCCCCCCCCCCCCCCC",20.7392366338355,16.5015055902445
"OC(=O)c1ccccc1Cl",21.5434887268889,-18.1476775663142
"NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C",16.0066217257663,28.3386333220871
"CCCC/C=C/C=C/C=C/C=C/C=C/OC",-11.2906946907564,-6.37466373657921
"CCCCOS(=O)(=O)C",4.77046142545997,-44.5560454849297
"[O-][N+](=O)c1ccc2c3c1CCc3ccc2",-16.1477588811767,-22.7681883477065
"Nc1ccccc1",31.006115190495,-18.6692124571523
"Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1",-32.693895787494,4.28209784412059
"CCOC(=O)N",37.1697362250959,-18.632146508892
"c1ccc(cc1)CN1CCN=N1",-5.4607509546875,-33.8995308809885
"O/N=C/C1N(CCS(=O)(=O)C)C=CN1C",-16.399595222347,-7.40344403845474
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N",-17.4122491921942,-7.75797080477063
"Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2",2.7180909549257,-9.65980660406889
"CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1",3.77397134972535,14.6997309706757
"O=NN1CCCCCC1",24.8663119240528,-38.4862117253177
"Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",-32.9513577160267,4.39050737671679
"FC(c1ccc(cc1)Cl)(F)F",17.7517359736093,-21.0258503450741
"O=CC(=O)C",37.9857615561927,-8.01597414734203
"Clc1ccc(c(c1)Cl)[N+](=O)[O-]",18.4901677230424,-15.4525744751079
"CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C",32.2395845907032,15.7306422086484
"CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",18.1704824907662,31.1075875981843
"CCCCCCCCCCCCc1ccccc1",11.7875642984732,4.0748889877192
"COCN(c1c(CC)cccc1CC)C(=O)CO",-7.344010093604,18.9390695013451
"CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C",6.88614246444303,41.9684239370958
"Clc1cccc(c1)[N+](=O)[O-]",22.2958238978291,-18.772935079501
"OCc1occ(c(=O)c1)O",22.9536272962286,-24.8830622031136
"Oc1ccc(cc1)Cl",28.5590462327454,-17.1160110728513
"O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1",-3.57321477487196,-7.78595893214384
"ONc1ccc(cc1)Cl",23.8113580763744,-19.9513991630433
"O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C",4.9065302852048,-0.120199937258681
"Clc1cccc2c1oc1c2cccc1",1.55571884683845,-24.3074645132501
"[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl",16.3139195295795,-13.5826210407025
"CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O",-23.2203198737902,-1.8090014723249
"COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC",-38.0987025295937,21.1556765314837
"O=Nn1cc(c2c1cccc2)CC(C(=O)O)O",-18.6279460796844,-12.0270832727476
"COC(=O)Nc1nc2c([nH]1)cccc2",-3.39866178638389,-28.8561131693095
"ClCc1cccc2-c3c4c(-c12)cccc4ccc3",-32.8661858363105,2.35930354754899
"CCCN(N=O)CCC",41.1652091966799,-0.308520439511052
"c1ccc(cc1)CNc1ncnc2c1[nH]cn2",-5.76705473432309,-10.0916748415522
"OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2",12.5008043718998,-26.5738195433701
"CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C",42.4150792662895,6.25688220145658
"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F",17.3338882538151,27.9494526911346
"Clc1cc(N)c(c(n1)C(=O)O)Cl",13.819708001602,-16.7832843056611
"COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C",-2.06043482305074,17.5109485993355
"COc1cc(OC)nc(n1)N",-55.4565053702298,-5.52405025483901
"Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C",-14.849965258204,-17.4956980994193
"O=C1NS(=O)(=O)Cc2c1cccc2",5.23606802337275,-25.6909607671777
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O",-2.17253382645984,17.5375426637853
"COC(=O)c1ccccc1CS(=O)(=O)N",-16.1606214711803,-15.3133039551278
"CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C",13.3968131551327,21.8399281380721
"OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1",11.8935516460212,14.9779309606521
"Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C",0.46181345757508,19.614954999813
"Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O",27.6885899790407,19.203979292352
"BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl",-7.65957684100518,15.8575348402301
"CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC",8.90044079355859,16.1812402578958
"CCCCc1c(=O)nc([nH]c1C)NCC",-13.5183481859006,-5.080790700971
"CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C",9.53811104399182,15.4419853066628
"CCOP(=O)(SC(CC)C)SC(CC)C",-45.0646413151006,5.81005686162057
"ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl",5.98478835140898,-11.5978100155844
"Cc1ccc(c2c1cccc2)C",-12.2661641033494,-33.533408553833
"CC1=CC1",38.0986631957524,-8.86115200410067
"[O-]C(=O)Cc1cccc2c1cccc2.[Na+]",-13.4526279196729,-24.7981858398749
"COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C",42.5727411204621,6.18809260600269
"CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C",42.3669735828035,6.25576045461256
"CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2",20.7941915433182,19.3942452487812
"CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O",12.6560572906382,11.9123217215723
"CSC(=O)c1cccc2c1snn2",6.10848235898199,-19.7601262267267
"OC(=O)c1cccc2c1snn2",15.1175184164307,-19.0498081644441
"OC(=O)c1ccc(c2c1snn2)O",13.7193232886377,-17.8483828118878
"Oc1cc2nnsc2c(c1)C(=O)O",13.6425311466273,-17.7854522299064
"Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1",0.690479543872418,-8.86251761279257
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O",4.52806629354064,29.0505595815029
"OC(=O)/C=C\C1C(C1(C)C)C(=O)O",-14.8159096135995,-31.1990018992566
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C",-2.69207687628636,9.92127652578099
"COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C",-2.81623414441082,9.34460324986008
"Oc1cc(=O)[nH]c(n1)N",28.7112715139232,-20.0140854014279
"CCNC(=O)C(OC(=O)Nc1ccccc1)C",-10.0864534350179,-6.87752966205527
"Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C",-0.733360800531425,17.3406763128245
"Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F",7.1612348705295,-4.92446466916434
"CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC",4.13640334412366,27.905653254444
"N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O",3.59516473276868,27.6781373461563
"OCC(C1OC(=O)C(=C1O)O)O",8.55654681168068,-32.4865173324229
"C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C",41.102120652909,6.86482221478835
"CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC",-6.64791154919171,20.3897992413367
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C",-1.32231386411358,19.2177798385799
"CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C",13.9672816622625,24.399920549636
"COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC",-1.35159608933741,19.3682069143641
"CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+]",-27.7494720695842,-11.4068020135254
"CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C",-27.7886997303782,-11.0171889725966
"COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",4.87169192162622,31.7782460911148
"COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C",-6.94829524043851,19.6828304134305
"CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O",-7.45539807532063,19.0126011732743
"Fc1ccc2c(c1)sc(n2)O",19.1014389407381,-20.0723413267277
"Fc1ccc2c(c1)sc(n2)C(O)C",5.58381698461492,-18.6853841938821
"Fc1ccc2c(c1)sc(n2)C(=O)C",6.32193353820526,-18.7080441789279
"CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C",13.4186837585061,22.0044363788041
"C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C",-6.39473406208702,10.0829137620202
"O=C1N(OCC1(C)C)Cc1ccccc1Cl",-8.55847642631566,-8.84805046556103
"O=C1NOCC1(C)C",35.4771907311442,-27.969840791399
"COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C",-6.14228626134051,10.0325064626896
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl",-3.27114959816416,9.16047337950984
"Clc1ccccc1S(=O)(=O)N",14.808571592368,-17.8564850113754
"O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N",1.1503903452086,-5.72733797443741
"Clc1ccc(c(n1)C(=O)O)Cl",18.3667362992275,-17.1205538144697
"CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C",5.83655603369616,14.7638467758414
"CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1",-6.83440339034999,-10.5155348470343
"O=S1CCOC(=C1C(=O)N)C",9.84163610199388,-33.1238538838904
"OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C",5.06523688032022,-16.0554646632449
"Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F",0.733177996204304,16.6627110482532
"OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F",-0.151083851248488,-6.78040816262935
"Nc1nc(NC2CC2)nc(n1)N",-3.26920612606236,-33.7342743725372
"CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-]",-40.9221375708252,-19.4869700544698
"Clc1ccccc1c1nnc(nn1)c1ccccc1Cl",2.80432977871334,-7.3568166571491
"CCNC(=O)NC(=O)/C(=N/OC)/C#N",-3.74950384504632,-31.6223911728098
"O=C1NCC[n+]2c1cccc2",8.99149994573839,-27.1757063832629
"CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O",17.4499061920868,35.846680578678
"CC(=O)O.CCCCCCCCCCCCNC(=N)N",10.6163692758121,2.97299134250306
"Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl",-2.12073591171884,21.3158952431627
"COc1c(Cl)cc(c(c1C(=O)O)Cl)O",5.01475141944178,-20.844888091024
"N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1",10.8729396326833,33.720370712366
"NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C",17.2521405673031,28.6294782366707
"CCOc1snc(n1)C(Cl)(Cl)Cl",10.3243326655747,-16.2416183469262
"CCOc1nc(ns1)C(=O)O",9.42372713244132,-40.1455952556157
"O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1",5.23684401267565,22.6187952379001
"N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F",-7.81276677201223,-0.107059407269787
"NC(=N)c1c(F)c(F)ccc1C(F)(F)F",3.95871220531428,-21.4942676883275
"NC(=O)c1c(F)c(F)ccc1C(F)(F)F",4.23195583551371,-21.5217163175841
"O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O",4.57488503299916,19.4937252831974
"O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1",5.24574308554591,22.6124378653061
"OC(=O)C1CC1",35.3663316638001,-14.9463496600714
"OCC1CC1",36.268643277578,-16.2392680785321
"CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",-8.49512043983389,19.4710816044359
"OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C",-8.36743000305451,19.5041589248536
"OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O",2.56992588975348,31.7080931851112
"Cc1nc(Nc2ccccc2)nc(c1)C1CC1",-8.06110781281538,-2.4501273830743
"Cc1cc(nc(n1)N)C1CC1",-0.988528340075671,-36.9478761353839
"Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1",-7.91568424761515,-2.05958448092973
"OCc1nc(N)nc(c1)C1CC1",-7.47209849000057,-35.2659032620407
"Cc1cc(nc(n1)O)C1CC1",-0.490263653966465,-37.0307647697521
"OCc1nc(Nc2ccccc2)nc(c1)C1CC1",-7.91165293431218,-2.01650761410012
"COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl",12.1804495456748,28.1187952217744
"COCCN(c1c(C)cccc1C)C(=O)CCl",-11.5497010416704,16.5248292578995
"COCCN(c1c(C)cccc1C)C(=O)C(=O)O",-11.5609587485572,16.5168779988228
"OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O",-6.51680947183988,20.5096519445617
"COCCN(c1c(C)cccc1C(=O)O)C(=O)CO",-11.4192169860887,16.6377918589211
"CCOc1cc(ccc1OCC)NC(=O)OC(C)C",1.58488434183587,5.34805184705936
"CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C",9.23131596367061,32.6560853445482
"CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC",-0.608851373983744,26.8739797137193
"O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1",9.66544892246459,32.9264457577475
"Oc1cccc2c1OC(C2)(C)C",-17.8651742975791,-35.080524530901
"CNC(=O)Oc1cccc2c1OC(C2O)(C)C",-15.8131843007156,-2.64870943752415
"COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+]",-47.1185562249307,5.36170803293545
"COc1cc(OC)[nH]c(=O)n1",-55.4563819498286,-5.52399133466162
"COc1cc(=O)[nH]c(=O)[nH]1",23.3700206154459,-24.5631870995586
"COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O",6.29512043771472,27.3482856861519
"COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+]",-0.123838833151299,-6.81328429519115
"COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O",-4.81186103358253,4.02270890290509
"COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+]",4.20320679015026,22.8058918104555
"Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F",3.58977947739317,-7.24685440676328
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC",15.0010880052957,16.1580176586496
"CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C",-10.3017611892114,24.1179088841357
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC",9.5229427302534,35.8251246513579
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC",9.45460172092143,35.7066177308681
"CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C",10.5270008971702,9.50598753173927
"CCOc1nc(NC(=O)N)nc(n1)NC",-7.6713998467035,-20.5098184433775
"CCOc1nc(NC)nc(n1)N",-3.45326752226096,-33.4632604755748
"CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O",-2.20818285555424,17.403427577112
"CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC",-2.9553104686621,15.8191765571259
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O",-3.74021241933993,13.1613785604305
"CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O",-3.13179946918751,15.1316471290576
"OC(=O)c1ccccc1S(=O)(=O)N",7.20355978344954,-23.7469013953435
"CCOc1nc(N)nc(n1)N",4.98181081158583,-42.9048173521594
"CCCSP(=O)(SCCC)OCC",-45.064331383798,5.80776681502015
"N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1",5.25348152651027,-7.80932389737958
"COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC",10.6986567815546,-10.4723181845711
"OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O",12.6585454337395,-11.2104475084318
"COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O",11.0605631828207,-10.6237555380735
"COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",4.86991875145837,31.7785582952932
"N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br",8.06570399373614,23.0432935406477
"CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O",8.20897288690895,23.1144562250393
"Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl",7.71915100312824,22.7839613568055
"CNC(=O)C1=NN=C([CH]1)Br",22.091915851549,-7.85809858958777
"N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1",-26.2104269436354,0.348675474608261
"OCC=C(CCC=C(C)C)C",-13.6188557860948,-45.5885060094047
"CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C",7.99032280611974,22.9826787749328
"Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C",7.90435734610655,22.8911427706678
"Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C",-2.89345128297021,8.32152931365008
"Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1",-26.3084160457732,0.226255497493855
"CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC",14.4138234182819,23.9342216599012
"Nc1cn[nH]c(=O)c1Cl",-60.6456377498432,10.3221613613319
"Cn1ncc(c(c1=O)Cl)N",19.9151914098064,-25.5944931028328
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2",21.8014815615062,26.7087886358044
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2",21.8989631970353,26.6739544543605
"O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",21.7308958266796,26.7536461944702
"Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2",21.9161160763865,26.6775689788646
"ClCC[N+](C)(C)C.[Cl-]",26.2668693842081,-39.058455451456
"COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N",18.9293694168294,27.9370255751493
"OC(=O)c1ccccc1C(F)(F)F",9.38367862247138,-22.69381234454
"NC(=O)c1ccccc1C(F)(F)F",8.38972019388888,-23.3753576478513
"CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",-1.37296125874568,17.8200399359095
"OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",-3.86276203645223,13.1587204067853
"Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O",-2.44723264201618,5.65440155079374
"OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",-4.21552263321817,13.0880781400309
"OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",-3.53677259881301,8.96579601473312
"OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl",-3.3442230945046,8.92709305295301
"OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",-1.07440105643769,17.8461929524307
"FC(n1c(C)n[nH]c1=O)F",23.6943876823599,-22.6183028979631
"OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl",-2.6332520967188,5.98092731725337
"COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",-2.38455615747622,5.52604064307335
"OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O",-2.71520565773704,6.0889054042176
"Clc1cccc(c1)NC(=O)N(C)C",-5.54196699584493,-28.2916141349375
"CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C",0.796089848144462,-17.1815581551231
"CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC",15.5309148175449,16.4424625634555
"CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC",9.40481112969699,36.2788510512175
"CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC",15.7042456455826,16.6472091097601
"OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O",-19.2972723904639,-0.628413636023948
"OC(=O)CC(C1CCCS(=O)C1)CC(=O)O",-19.3110082137732,-0.739942381048935
"CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C",-12.0136097611168,14.9295452954946
"OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C",-17.5299369247182,0.458264257802851
"Clc1[nH]c(=O)c(cc1Cl)Cl",39.2827337363584,0.14512173851833
"COC(=O)Nc1nc2c([nH]1)cc(cc2)O",-4.85727127572736,-26.0544538037606
"CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C",13.8019508230664,9.36529669794056
"CC(c1ccc(cc1)C(C)(C)C)O",-23.6043985097507,-24.4897901412692
"O=c1nc[nH]c2c1cccc2",14.3240426327287,-26.0315961307284
"Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C",12.277036286405,25.188239745397
"CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C",5.81450087941572,14.8768736084003
"O=c1ccc(c[nH]1)C(F)(F)F",22.3322719489108,-21.8774612227595
"Nc1ncn[nH]1",37.0234243818094,-10.2977538317839
"N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F",-19.4760394362074,-14.4708068979813
"OC(=O)c1cccc2c1OC(O2)(F)F",10.2455723230442,-21.0098306951465
"N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F",-19.3274946557303,-14.1501149507371
"NC(=O)C(c1cccc2c1OC(O2)(F)F)O",-12.68388916734,-19.3243470811959
"N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F",-24.1636776322406,2.15283602997653
"N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O",-22.9667327661959,3.87439761844314
"OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O",4.73311600879461,46.2460591774276
"[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2]",13.9910205636521,-26.050672962555
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F",1.03593110581691,19.2980264169793
"NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F",-3.702160351787,6.50797661401516
"Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F",1.7120930526242,-7.3424594872642
"CNC(=O)Nc1cccc(c1)C(F)(F)F",-5.28423296046471,-23.8460665143386
"[O-]P(=O)(OC)O",34.6276547853238,-10.6147696178253
"CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl",1.32940983987023,28.6597724446589
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O",2.47422774246902,-10.804923339773
"c1ncn[nH]1",37.7793869890611,-7.58858818150996
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1",-4.81544052340578,8.25464309870696
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O",-5.66008473580499,10.3491093911154
"CNC(=O)CSP(=O)(OC)OC",-2.18294573873416,-22.4092973829258
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F",-3.32162702351427,6.92118406759959
"Fc1c(N)cc(c(c1Cl)F)Cl",-55.4548273688721,-5.52260235390063
"NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F",8.9730019618672,-16.8166281961435
"[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+]",-5.46743223766336,-38.4891569895491
"CC(=O)NC(C(=O)O)CCP(=O)(O)C",-21.1560654153677,-25.398696843267
"OC(=O)CCP(=O)(O)C",10.6323106021545,-44.2013292598306
"OC(=O)CP(=O)(O)C",26.92693540046,-19.2479764143632
"COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl",-1.36551337734532,18.6407074467822
"OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C",4.78004783608804,-21.0363754679314
"COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl",-5.89848081525057,9.05384780139978
"Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F",-3.63614185883478,15.3036927079371
"OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1",-11.9246933000735,-0.52040106017456
"OC(=O)Cn1cncn1",29.6982860462219,-20.5523209218848
"Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F",-3.65387236112686,15.2604050235752
"Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F",-3.28804585226724,7.21464072908073
"NC(=O)c1c(Cl)cccc1Cl",16.8145242010388,-15.6494288829448
"OC(=O)c1ncc(cc1Cl)C(F)(F)F",12.4400875633562,-18.1459406498155
"NC(=O)c1c(Cl)ccc(c1Cl)O",14.1544737814478,-16.5088502184683
"CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F",-12.7498248126228,-18.5793904650689
"OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F",-12.9405994848231,-18.4539327484822
"Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F",3.21063449087103,-21.4826457918793
"O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C",7.17522352647968,26.1085448774326
"OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C",-3.30369371771979,8.93286810791471
"O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O",7.88343728496105,26.424572323154
"OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O",-13.9266944688901,-17.8150388000923
"O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C",6.79061954529233,26.08682688472
"Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F",0.0788237831773293,19.9562192394652
"Cn1nc(c(c1)C(=O)O)C(F)F",-23.6069919000531,45.0416527496211
"FC(C1=C(C=N[N]1)C(=O)O)F",-33.4063651734662,33.451542997861
"OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O",25.593972527631,20.429044449055
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC",-3.50381719307951,13.1608457282937
"COc1nc(C)nc(n1)N",23.5476594069884,-31.8825377651078
"OC(=O)c1sccc1S(=O)(=O)N",14.3680619999857,-17.488100345463
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O",-3.28266081436934,9.28810656886747
"NC(=O)Nc1nc(C)nc(n1)C(=O)C",-4.32187666396619,-32.0141379157166
"O=C1NS(=O)(=O)c2c1scc2",19.9808932218361,-16.024791428976
"Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O",-3.41660388296417,6.82252925611133
"COC(=O)c1sccc1S(=O)(=O)N",5.97810463490003,-19.8843617219757
"[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C",-11.9901640100573,-10.3864773100615
"CN1COCN(C1=N)Cc1cnc(s1)Cl",-10.3538358882292,-15.9111447120109
"COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F",-3.5612314375096,8.48780857809537
"Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F",-3.31424397896102,6.28356134464394
"OC(=O)c1n[nH]c(n1)S(=O)(=O)N",9.69479184771272,-40.1447700663188
"NS(=O)(=O)c1ncn[nH]1",28.8935099708724,-15.5459756658333
"Oc1cccc2c1OC(C2O)(C)C",-17.9925408362578,-34.7613786051235
"Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1",-17.773024215654,8.24594005250312
"N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O",-6.78700818212246,10.0256869303139
"COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C",-6.9482953593333,19.6828317781089
"COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C",-6.76804731516335,19.9507507833988
"OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C",-7.30675653001781,19.2576886649732
"CC(N1C(=O)SCN(C1=O)c1ccccc1)C",-15.5688344659553,-0.888764162642706
"CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C",9.30409576237129,14.9093572322022
"CC(NC(=O)Nc1ccccc1)C",-7.08362108376688,-18.3945168847878
"CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C",9.3094434706839,15.0313734331908
"OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl",-4.05957355088461,13.3676619580441
"CCS(=O)C(CC(CC(=O)O)CC(=O)O)C",-15.914812155179,2.95407298834971
"CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C",-15.9714520383404,3.02607489444861
"Brc1nn(c(c1)C(=O)N)c1ncccc1Cl",10.574756231785,-8.65032778955801
"C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O",-11.9121637618877,6.08702419764835
"C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1",-6.35808912446342,9.04107407078715
"CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C",4.47036382355798,15.9260590048433
"[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl",-11.9644292290437,-10.9737918649616
"CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C",9.17776171006974,36.7642445251004
"CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC",3.7021703082091,12.4790451716864
"CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O",3.30162034381059,12.3837217706354
"CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O",3.29287532491045,12.3861816079271
"CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O",3.29865426528161,12.3953544430167
"CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C",14.504932566918,18.7707889670737
"CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C",9.05472576112092,19.5320437644334
"Cc1ccc(cc1)C(N)C",-2.22537933611849,-38.2899897630397
"[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O",-11.9398761024759,-10.5547633552003
"[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O",-11.978260283726,-10.5427966038053
"[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl",-1.03702777006504,-14.8175060385876
"O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl",-10.5014642836256,-15.5364478815792
"CCc1noc(c1)NC(=O)c1c(OC)cccc1OC",-9.8053732810434,4.47067274811214
"COc1cccc(c1C(=O)N)OC",-55.6205083283263,4.57967506265455
"O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1",4.86880576951196,1.26189103606266
"CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O",3.2125618299567,12.3134508376617
"CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C",8.32584361541028,34.000745059513
"Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F",8.50291704342863,34.1217986345288
"Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F",8.49952877136617,34.1212019573879
"CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC",1.47846860017138,9.8754973494822
"CC1OC(C)OC(OC(O1)C)C",-47.1466656352419,5.921063268391
"Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F",0.553575835526587,15.2125116651163
"O=C(N(C)C)Nc1ccc(cc1)C(C)C",-14.9252666291172,-5.76262254743674
"OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl",13.1559441407102,-14.8651584588517
"CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1",4.50563945735698,13.1058853398807
"CCCN(C(=O)SCc1ccccc1)CCC",1.93007279859896,4.97640970333121
"COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C",3.03429869328055,33.0615477281696
"[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC",3.02543585914749,33.0183978864242
"O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C",-2.83430301499604,28.5288838302673
"OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C",-2.85362793110557,28.554629837446
"CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C",4.84892953407092,31.19723525497
"C[N+]1(C)CCCCC1.[Cl-]",24.3004281104978,-40.0623696335347
"OC1CC[N+](CC1)(C)C.[Cl-]",24.1829906441991,-40.301966761147
"CNC(=O)O/N=C(/C(=O)N(C)C)\SC",-7.62775148545785,-20.6026417967459
"CN(C(=O)C#N)C",33.1971633432718,-18.381217220468
"CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C",-2.22600169866439,16.5785154122998
"CNC(=O)ON=C(SC)C",6.53549790239278,-42.7831992207696
"COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C",3.23997133823473,33.024871361544
"CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2]",-20.0698571417976,-21.6864534390725
"CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I",-1.26794334410173,11.7109534298218
"CCCn1c(OCCC)nc2c(c1=O)cccc2",1.61869871336095,5.10321697100946
"Cc1cc(C)nc(n1)Nc1ccccc1",-5.36315431101131,-13.6261480972811
"Cc1cc(C)nc(n1)N",21.7611216197854,-31.9460168090818
"CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C",2.12029298902186,15.1482447281194
"CNC(=O)Oc1cc(C)c(c(c1)C)SC",-15.3601275480876,-12.8115434038291
"C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C",15.436417032167,23.8697205025023
"Cc1nnc(c(=O)n1N)c1ccccc1",-18.4863004830935,-22.2878225208009
"Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1",-18.5170159155784,-17.72824897072
"COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C",-6.94012036548034,19.6301043839464
"C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C",4.67239489176783,29.794158648918
"C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O",-6.27470290225143,8.64121242583109
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F",-0.511469678802859,17.8900822967359
"FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F",4.98544259143901,-9.52812351560553
"COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",-1.98590952972357,16.2625294920454
"NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",5.61371615254129,-6.45740939713434
"COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",-3.44036059259339,12.1585426809256
"Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",-3.44358684561079,11.2433865263856
"N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F",13.1125154978454,27.872907953047
"N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C",28.0314946744126,19.3437442758541
"OC(=O)c1cccc(c1)C(F)(F)F",11.4048772836241,-21.1981802190383
"N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F",-7.71082175883351,1.40669824401161
"N#Cc1ccc(cc1)C(=O)O",19.1612061099576,-23.9624715894692
"COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F",-1.24399691391267,18.6225483276705
"COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F",-1.13135242655248,17.8323114184431
"COc1nccc(c1S(=O)(=O)O)C(F)(F)F",-13.2076901279552,-18.2009443235557
"COc1nccc(c1S(=O)(=O)N)C(F)(F)F",-13.3310473240298,-18.1498898770435
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O",-9.86349589037554,18.7538217623572
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O",1.52041095726428,28.6929563566235
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O",-9.83968808323737,18.7119344601413
"Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O",-9.84154907276337,18.7133155308532
"CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl",2.19763277317951,33.2239922903375
"OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O",-20.2792552302911,-1.35579439766114
"COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC",7.90697301341698,26.5717857046313
"COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O",7.6379294732145,26.2361568492956
"FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F",-2.18193704267984,16.952839620634
"FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F",-3.2815171048986,14.3056070620132
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1",1.49065700229409,23.9778581488687
"Clc1nnc(c(c1)O)c1ccccc1",-0.521088223202609,-26.9061232779693
"COc1cc(Cl)nnc1c1ccccc1",-1.20887075837814,-17.8730705075233
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F",-1.48616993459626,19.2300328043007
"NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F",-5.2846359294439,13.9823412981215
"FC(CCc1ccccc1S(=O)(=O)N)(F)F",-18.2694006828811,-11.851601457794
"ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl",-0.361671123484593,18.2994783717714
"O=c1[nH]cc(cc1O)C(F)(F)F",16.3904343430473,-22.1162653270408
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"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl",7.50128983423519,28.6652988722715
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"CC1=NNC(=O)N(C1)N",27.9575019535867,-29.4579377314455
"O=Cc1cccnc1",30.3328318070083,-17.8609386681725
"O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C",2.51059849789002,26.1971614823785
"CCCOC(=O)NCCC[NH+](C)C.[Cl-]",-14.990825506484,-43.8160930569017
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"O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C",-9.67340044841217,4.53393336830044
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"[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3]",35.3203518885413,-11.7889624547428
"CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N",-8.83916451821313,18.2212720115274
"N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O",-17.8302208771999,8.38270241783035
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"O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O",1.81281712635317,27.6455053369125
"CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1",-4.92657362376805,21.3738319099126
"OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1",-9.2956935933923,17.3518204174782
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"CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1",-14.400703962674,5.46014165247899
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"OC(=O)c1ccc(cc1N)S(=O)(=O)C",-10.4902258276918,-25.1845442303703
"[S-]C(=S)NC.[Na+]",33.4162174934357,-9.46405888657592
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"CN(C(=O)c1cccnc1S(=O)(=O)N)C",-16.0931478964339,-15.2964989569065
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"COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C",-7.32664865551264,19.1944240844345
"COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C",-7.49022191266902,18.9350155280456
"COCC(=O)Nc1c(C)cccc1C",-14.0387309938582,-15.3206450666076
"CCNc1nc(Cl)nc(n1)NC(C)(C)C",-11.6431631870122,-8.55453099586808
"Nc1nc(nc(n1)O)NC(C)(C)C",-13.7506372001318,-38.8831060098637
"CCNc1nc(O)nc(n1)NC(C)(C)C",-11.6784367489613,-8.43006196820034
"Nc1nc(nc(n1)Cl)NC(C)(C)C",-13.7782923553932,-38.7624369165847
"Oc1nc2NC(C(n2c(=O)n1)O)(C)C",-18.1432418043703,-35.104509750814
"CC(Nc1nc(O)nc(n1)O)(C)C",-13.7509035003619,-38.808848224742
"Cn1c(O)nc(nc1=O)NC(C)(C)C",-13.8486229976729,-38.7638850824609
"CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC",-9.55877888070664,-4.08209881431959
"COP(=S)(SC(C(=O)O)CC(=O)O)OC",-17.1023924520749,-13.9505535142336
"CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O",1.1465798102804,9.50183106009398
"CNC(=O)Nc1ccc(cc1)Br",16.7711842055168,-6.4923674530467
"NC(=O)Nc1ccc(cc1)Br",20.3380151343093,-7.57261901240187
"CONC(=O)Nc1ccc(cc1)Br",16.592337844082,-6.42231333839424
"COc1cc(O)nc(n1)NC(=O)N",-1.10671523828203,-33.9212842794589
"OCC(c1ccc(cc1)NC(=O)N(C)C)C",-15.1239292362204,-5.52985497186492
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"CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O",-15.2166799656003,-5.42962844374401
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"OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C",12.3007202649122,8.65755403213418
"O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C",-4.80869140880366,9.27915365406581
"OC(=O)c1ccc(cc1Cl)S(=O)(=O)C",3.60183984679775,-22.3225577940531
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"CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2",-3.09730054071597,16.8926932241322
"CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2",-3.12761147579924,16.8037172701106
"Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O",11.7999344389397,14.2841260724828
"CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C",14.2046741075747,9.78003046683274
"CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C",5.00555528458817,17.359050053943
"CCc1nn(c(c1Cl)C(=O)N)C",-7.61343180738977,-36.2939087596611
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"OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C",-17.783850063258,7.30922772016935
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"COP(=O)(C(C(Cl)(Cl)Cl)O)OC",7.65191949935633,-20.0939890127758
"OC(=O)COc1nc(Cl)c(cc1Cl)Cl",8.42629350990791,-16.7766428122035
"CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl",-3.08322067553299,4.2775328243916
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"O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O",-9.11881908749984,-6.83585358232325
"O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1",-19.1469088186952,-16.180324744071
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"OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C",11.7569254477136,14.4147516034713
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"OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C",13.7833211409656,23.2990367818174
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"OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O",-1.74678225689553,22.2904957196932
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"CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C",41.0502434107096,6.91575572314487
"CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C",40.9193903238518,7.00787119202517
"O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C",40.8983836373362,7.02225396833856
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"[O-][N+](=O)c1ccccc1[O-].[Na+]",24.9267621331994,-19.4262793792272
"[O-]c1ccc(cc1)[N+](=O)[O-].[Na+]",25.2317072556598,-19.4598108768089
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"CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",21.6069826695036,16.0363993747952
"CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-]",21.7128690912434,16.1234383915424
"O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O",6.77967913836352,8.05148040989392
"CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C",16.4304667072071,25.7757483471493
"COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C",1.74093243013315,39.6814182180495
"OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C",0.438202748477234,39.8307005701951
"OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C",1.58998896754626,39.9613108848218
"COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C",1.99829134937596,39.7361348253142
"Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",-1.59588892466479,14.6585180253401
"Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",-1.63429666603527,14.7357671522392
"Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",-1.78341534302332,14.5041420848234
"CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1",-2.35361764435084,21.1680380817756
"O=C1NC(=O)N[C@@]1(C)c1ccccc1",-14.4811027651626,-24.9719564175077
"O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1",-11.3239818755034,10.8570595090644
"CSC1=N[C@@](C(=O)N1)(C)c1ccccc1",-21.6911966658169,-14.1692932710915
"CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1",2.8756959590266,5.30583558040262
"CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C",4.93413178254462,10.6004112774071
"CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C",19.5979713792063,15.0457918423191
"O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F",29.8623190537606,16.9005977274087
"O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C",26.5824322572616,20.5390451798042
"O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F",26.6827790564076,20.5116737394505
"N#CCNC(=O)c1cnccc1C(F)(F)F",-4.3951549148372,-23.6071386157829
"OC(=O)c1cnccc1C(F)(F)F",10.0007773858346,-22.5322072125185
"NC(=O)c1cnccc1C(F)(F)F",9.33960207550697,-22.7565125885702
"O=C(c1cnccc1C(F)(F)F)NCC(=O)O",-0.764410192697443,-16.0256693331526
"O=C(c1cnccc1C(F)(F)F)NCC(=O)N",-0.803515442406316,-15.931301016546
"Oc1ncc(c(c1)C(F)(F)F)C(=O)O",9.13022322890811,-22.4929002110377
"CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1",6.2315533084737,28.0948965238385
"CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1",4.09786833584207,19.1275507626458
"CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1",17.3598755968245,12.0161277281757
"CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C",17.5511666380548,12.1304798055231
"Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1",-3.60569025256873,16.4431200919852
"Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F",-3.09891823491491,6.1294692522422
"C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2",-4.17271245715187,27.3485818902656
"Cc1cnc2c(c1)ccc(c2C(=O)O)Cl",-14.423277422783,-19.9656194906038
"OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C",-15.3266048696861,-18.7532577541235
"OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl",-15.4658799440404,-18.8501169582134
"N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C",-13.812065092034,-13.3717305572785
"NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C",-17.5123744401424,0.316994893924547
"CC(c1ccc(nc1)C(F)(F)F)O",5.15523152940976,-35.0999633918751
"CCc1ccc(nc1)C(F)(F)F",5.38899760410146,-35.1177204888175
"CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F",-13.6505131333291,-13.5778490218756
"CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F",-13.6088991479154,-13.6356387027207
"ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F",-2.39207145954926,5.55440235876744
"CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl",-9.95738857385267,-10.5859819122223
"c1coc(c1)c1nc2c([nH]1)cccc2",-1.06950737019089,-26.8216475144719
"CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C",-6.97739800414444,12.6120076274943
"CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C",-6.9778885843094,12.6117868345587
"CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C",7.82953988392305,8.71453685885269
"Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F",1.08146308307813,23.1570627344809
"CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C",3.22798522211849,13.2344579184496
"Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F",-3.91758865154543,14.1249890426562
"C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl",1.82270828124366,25.1236927895583
"C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl",-20.0123097761984,-10.029682395387
"O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl",1.76371146154179,25.0161770061515
"O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl",1.94692378675115,25.3321882590727
"O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl",1.9094966881887,25.2845032558726
"OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl",1.926265399134,25.3102174747523
"C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl",-16.9642480301003,-20.8698608728135
"O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl",1.910290490188,25.2852630421987
"O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl",1.772076365244,25.0475659425602
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"Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1",0.999288022000755,28.1554708418722
"Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1",0.998799792309549,28.1556833438339
"COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+]",-1.04864828163222,19.0431201999152
"COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F",-3.30774938183594,16.321160035092
"COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F",-3.93401735431267,13.1695610841664
"OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F",-12.919570931578,-18.4171063150423
"COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F",-17.3463771503439,-13.7169163379154
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"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C",15.4778263068575,24.7905704288798
"O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",15.410521304856,24.7205510496299
"CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO",15.5667239636351,24.9230296231696
"O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O",15.7947842997113,26.4066717036111
"OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",15.5245899534697,24.9057949764429
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C",15.5640644354676,24.8493638059917
"CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O",15.454353588557,24.822930430273
"O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C",-2.00723262974392,18.1765178111569
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"N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-1.74460139241657,13.6640789712905
"N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-1.6006514876868,14.2244011888333
"N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-2.60246103302674,11.2394964152108
"N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-2.6160140165753,11.3192389078864
"OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-1.5769750066222,14.3646047604973
"NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",-1.54844224589946,14.4942080671212
"Cc1cc(=O)[nH]o1",-43.4135099477012,-7.62353066495764
"OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl",6.40236448605798,10.9580675870256
"Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O",-9.15076591294977,17.880849008655
"C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C",-0.191282452308202,28.2384832357643
"Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C",-16.2056134285528,4.17054099748951
"OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C",-4.24996755829638,8.47102732278797
"COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C",-5.06252275961476,10.782604497907
"O=c1[nH]cc(cc1Cl)C(F)(F)F",16.8716721760086,-20.4838515268696
"Cn1cc(cc(c1=O)Cl)C(F)(F)F",9.47200795199123,-21.4468708249503
"COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C",8.31887820889184,26.9683972951336
"Nc1nc(OCC(F)(F)F)nc(n1)N(C)C",-7.50994585227439,-20.5211512595695
"CNc1nc(OCC(F)(F)F)nc(n1)N",-4.38391451632681,-31.8728796294914
"FC(COc1nc(N)nc(n1)N)(F)F",-1.29185275267493,-33.083064971423
"O=C1NS(=O)(=O)c2c1cccc2C",5.14611310701715,-25.6707062114777
"NCP(=O)(O)O",34.9216661135379,-13.4430469689578
"CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1",-2.26222761512355,21.138230912191
"OC(=O)C(F)(F)F",33.4187826766502,-8.35412452197064
"CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C",-37.4859707005726,23.9015613017842
"OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1",-22.7337142819803,7.00506118711999
"Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1",-5.98857986970638,33.1745837387502
"C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C",-26.654659061437,-35.3854144011275
"COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2",-27.3292113505287,4.65562971117233
"N1[C@@H]2[C@H]1c1cscc1-c1c2csc1",-33.8427979420375,31.0470048835893
"CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC",8.06294960523593,8.63934699316046
"CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O",24.4649676826557,27.6327872935343
"F[C@H](C(C(Cl)(F)F)(F)F)Cl",20.2655382114631,-12.9804163004592
"Nc1cc(N)c(cc1/N=N/c1ccccc1)C",-6.01779731154545,-7.18078662900739
"Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl",-37.3023858731207,-21.4293924567852
"C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O",11.9513683149721,13.3729614105937
"OC(=O)C1=CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@H]1C(=O)NC(C)(C)C)C",37.22930860287,25.071222103085
"OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO",8.13005842213509,-17.5132419434671
"C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O",3.91564273099852,31.3273896434037
"OC(=O)CC[C@@H](C(=O)O)N.[K+].O",9.60356921004212,-44.5763783525515
"Cc1nccc2c1[nH]c1c2cccc1.Cl",-14.5863990345862,-23.0463256549924
"O=NN1CCO[C@H](C1)O",27.9477706711209,-34.6021509067105
"O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2",-55.9991255223648,21.9580433984949
"COc1cc(ccc1/N=N/c1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O",30.4327238755497,13.9881241937692
"CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C",1.52120852755157,41.7216055952138
"CO[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO",34.2838037099575,15.1556002496245
"CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3",7.10336365489936,32.5685831168696
"O=C1c2ccccc2C(=O)c2c1ccc(c2O)C",-29.7934340012022,-2.74577247482028
"C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1",1.60932294795003,25.7813283415064
"CCCC[C@H]1CO1",30.5218090440495,-30.4978476656254
"O=C1[C@@H]2O[C@@H]2[C@@H]2c3c1c1=C(O)C=C[C@H]4c1c(c3=C(C=C2)O)C(=O)[C@H]1[C@@H]4O1",-11.366260187585,35.5195019622211
"COc1ccc(cc1N)N",13.7243661196612,-36.2492814749773
"OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+]",8.5562899951145,-32.4864077987438
"CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1.[Na+]",26.4915967739861,20.5733308902237
"O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1",-7.14027751653539,30.0719555590307
"O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C",13.6877805374456,12.9084019227267
"OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N",-11.8106074004961,-14.3760639004709
"NCC[C@H](N)C",31.3712079996004,-31.2989796888613
"OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2",-25.6975337688709,-4.08296765278934
"C/C=C/C=O",6.20756875672156,62.2787491720373
"Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl",-24.8558092051445,-8.22213704933597
"CCCCNCCCNCCCNC(=O)c1csc(n1)c1csc(n1)CCNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([C@@H]([C@H](NC(=O)[C@H]([C@H](c1nc[nH]c1)O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)OC(=O)N)O)O)O)NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C)O)C",44.3090971125951,5.66197452164873
"CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-]",-10.4051422026136,4.35024299651744
"O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C",-4.65703316006851,44.0936825316253
"c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-27.1164708682312,17.5336750107052
"Nc1ccc(c(c1)C)N",18.5625909940917,-34.5992342305566
"COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC",-7.087666050989,11.6809509879526
"CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C",-9.47759004164769,6.90869774303435
"O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1",-10.5906453764514,-30.3069592247653
"O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]",5.04627011150918,17.2055214478473
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)O)n1cnc2c1ncnc2N",26.7667809989745,20.6310778292953
"c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4",-28.8585621871152,8.64158987156342
"Br[C@H]([C@H](Br)C)CO[P@](=O)(OC[C@@H]([C@H](Br)C)Br)OC[C@@H]([C@H](Br)C)Br",-39.8950878921696,-18.4291266494647
"OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N",-16.7514295544501,-0.112475794048863
"OC(=O)C[C@H](C(=O)O)O",28.5730310579036,-26.8933518879491
"C=CCc1ccccc1OC[C@@H](CNC(C)C)O",7.74322460985644,4.97892221584736
"O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl",17.4319995825505,27.8850238258567
"OC(=O)/C=C\C(=O)O.[Na+].[Na+]",38.2319554302979,-19.2021819111178
"COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]",-2.66417409814087,-24.1039167947007
"CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C",1.70272974694958,-0.0474222562132079
"ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1",-26.2556042440222,-2.79183416593479
"c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",-4.99977126863442,26.1340007274176
"O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",-11.4247293726882,35.165602422399
"Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1",-5.90117877218709,-2.56970757354786
"O(C[C@@H]1OC1)CCOC[C@@H]1OC1",-8.49455966578597,-41.4528061005126
"OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",-6.88314386868133,6.69043206037853
"N#CC(/N=N/C(C#N)(C)C)(C)C",-6.49811117108004,-45.9796160521819
"CCC(=O)O.[Na+]",38.2365544223309,-10.8424431141147
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O",-8.80240368456087,18.3031620172132
"Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br",21.0510704618578,0.841256529834128
"Cl[C@H]1O[C@H]1CBr",26.9937232392609,-7.08106921681923
"CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@@H]([C@]1(C)O)O)C)C)C)(C)O",42.631104794791,6.29749491286775
"CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC",-5.96328656767777,19.4013416785726
"CCOS(=O)(=O)C",36.6026569349229,-21.4026127972976
"OC(=O)[C@H](CC[S@](=O)(=N)C)N",-5.54967823312152,-38.5215697140514
"[N-]=[N+]=CC(=O)NCC(=O)NN",7.39503515060653,-43.128193614815
"CC(=O)Nc1cccc(c1)N",1.40348335246833,-37.8449115719694
"Nc1cccc(c1C)N.Cl.Cl",-60.6418047079898,10.3265346260622
"OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N",-18.3363984116111,-11.8679954282551
"[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F",15.3781927501545,-22.5205272328355
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C",-20.3181999082835,13.3503583999397
"CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",-11.0748117609608,-5.72166664893966
"ClC/C=C/Cl",6.35171173697674,62.5915168279597
"Nc1ccccc1c1ccccc1.Cl",-11.7840738002613,-27.5505815802362
"N[C@H](C(=O)O)CS/C=C/Cl",9.9105623350188,-41.1469968087603
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"c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1",8.87823458826344,-26.3346537794095
"CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C",1.06668761392153,40.0806363104235
"[O-][N+](=O)c1cccc2c1[nH]nc2",13.9418203400357,-24.5525598083657
"OC(=O)c1cc2ccccc2cc1O",-11.2516700522207,-24.1449754782824
"O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl",-3.67030648132862,5.23233704354776
"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C",12.7015445285824,28.6200783351393
"NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl",9.36907805578215,6.20157393978878
"O=CC(=C(C)C)Cl",31.5602720135619,-20.0678447617302
"OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",11.3480149402356,-10.3608295310812
"[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-]",-8.40131192195215,8.94724700354898
"Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2",-8.40256773521101,7.78721320807837
"c1ccc2-c3c4c(-c2c1)cccc4ccc3",-34.3196577959042,-5.13963942108264
"Fc1ccc2-c3c([C@H](c2c1)C)cccc3",-23.6791809841775,-18.0408952290735
"ClCCN([P@]1(=O)OCCCN1CCCl)CCCl",-10.5818089751066,16.3103654467794
"OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO",3.29933337988041,17.0399014682033
"ONc1nc(N)nc2c1nc[nH]2",13.6868669002194,-31.1412061319815
"OC(=O)C/C(=C\C(=O)O)/C(=O)O",-55.8592619177066,-5.90967617116848
"O=NN(C)C",38.4043247770401,-13.0569169276743
"CNC(=O)O/N=C/C(SC)(C)C",-6.85113170921502,-29.6352988244618
"O=Cc1c2ccccc2cc2c1cccc2",-56.625902868229,5.44493274422311
"OS(=O)(=O)O.COc1ccc(cc1N)N",13.7244729189536,-36.2492775811418
"CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC",22.9005431060279,27.8035876990628
"CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O",-6.23209173969964,33.380208009473
"[O-][N+](=O)[C@@H](CC)C",34.7255540848859,-25.800136274959
"O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1",13.2648406907594,23.0073001722796
"Cc1ccc(cc1)/N=N/NCc1ccccc1",-5.81986295605423,-8.90452450246601
"CCC/C=C(/C=O)\CC",-4.45523604352851,-43.3262561016562
"OC[C@H]1O[C@@H](O[C@@]23C=C(C)C4([C@]([C@@H]3C(=O)C(C2)(C)C)(C)O)CC4)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)OC(=O)C",37.1334006886722,11.9187857579665
"Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O.[Na+].[Na+]",30.4650291828032,13.95690920709
"N[C@@H]1CCC[C@H](C1)N",52.9257986476514,-1.85535992908094
"O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2",-9.48540058663986,2.04088899268505
"Cl[C@@H](C=C)CCl",-19.1555191367858,55.0614006861386
"COc1ccccc1N.Cl",21.3932906741949,-31.7160815354899
"BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3",-11.5779128264853,29.4672025972571
"C/N=N/O.[K+]",39.0720281285922,-6.99287835050776
"CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C",-5.42483878057613,0.399370658966192
"C/C(=C\C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)/CC/C=C(\CCC=C(C)C)/C",40.9853351661153,23.480394694559
"O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+]",27.728031764896,-27.8956584789891
"OS(=O)(=O)c1cc2ccc(c(c2c(c1)S(=O)(=O)O)/N=N/c1ccc(cc1C)c1ccc(c(c1)C)/N=N/c1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C)O.[Na+].[Na+]",30.6840800069159,13.6047522178449
"C=CS(=O)(=O)C",34.6714940336121,-13.3196001107754
"CC(C[C@H](O)C)C",-41.2602709687334,-8.40095456615253
"O=C/C=C/c1ccccc1",7.23159934024239,-40.0080924162954
"Brc1ccccc1c1ccccc1",15.7799292382351,-7.67096357544284
"COc1ccc(cc1)CNC(=O)[C@H](Br)C",11.8444309565477,-5.49429761111601
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"Cc1cc(ccc1N)/N=N/c1ccccc1C",-5.98266423550269,-6.84749828674859
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1",0.156885299586602,22.7382298798503
"OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O",-23.8562616363706,44.6761019945718
"C[C@]1(OC1)c1ccccc1",12.2619796863252,-34.8448180261578
"C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C",-25.3082738358819,-4.42277107726338
"CCCCCC[C@@H]1OC1",-6.12158212612858,-43.2240949919957
"O=C1C=CC(=[N+]=[N-])C=C1",29.3260665221762,-17.9951029296713
"COC1(CCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H]1S[C@H]1C2",38.7065420161918,24.9761711085284
"CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C",-5.33984511851815,-28.975956218253
"OC[C@H](COP(=O)(O)O)O.[K+].[K+]",9.20831471879783,-43.3059892112761
"COc1cc(ccc1O)C[C@H]1CO1",-13.1480798504956,-30.5908452647776
"N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl",7.20251818799886,-9.48583878255693
"O[C@H]1C=CC=C[C@@H]1O",29.0098222022029,-34.3414893082444
"CC/N=N/O.[K+]",6.20910273922263,62.2787624389997
"OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)C[C@@H](O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC",33.5457598607933,15.9071509003582
"CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C",3.40348685350288,6.75459130670824
"C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2",32.7363270016989,25.3898031967885
"CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl",22.2171024226373,18.1020220922735
"O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",-8.97011626507752,-12.3058106154591
"CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O",-5.90809060424313,33.7299642715805
"NC[C@@H](C(=O)N[C@@H]1C[C@@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)O",39.2177458534759,13.6643703699316
"C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1",7.99197469063131,39.1951733649576
"OS(=O)(=O)O.OC[P+](CO)(CO)CO",41.1656100521645,-0.308628396433246
"Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3",-26.1373273170479,18.5026826989849
"Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]",-24.1717049726486,3.60620973843535
"COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3",-19.2997149061888,13.5066884020045
"O=C1OC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C",21.4650491912252,47.6233144469823
"Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2",-6.63773198833204,2.53641258522711
"O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",-48.7731974382295,3.11318243544012
"OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N",-37.3023305843167,-21.4293750595169
"CCCCCCCCCCSCn1cc[n+](c1)C.Cl",11.2169249873058,4.08965232557096
"Nc1c2ccccc2nc2c1cccc2",-56.72276509435,13.1083116198897
"CC(=O)[C@H](C(=O)Nc1ccccc1)/N=N/c1ccc(cc1Cl)c1ccc(c(c1)Cl)/N=N/[C@@H](C(=O)Nc1ccccc1)C(=O)C",27.6752667560265,18.1001407127857
"COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C",2.51293641633787,33.3601047118967
"O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@@H]1CC[C@]2(C)O)C",20.4910569641028,48.6843193076516
"OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O",-16.8209438064555,1.27893044226872
"O/N=C/1\C=C/C(=N/O)/C=C1",23.0356691169981,-25.2751622487897
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3",-7.83735401454106,23.8739925957064
"c1ccc(nc1)c1ccccn1",3.17159578635128,-33.9587040644828
"[O-][N+](=O)CC",38.2325163459698,-9.59631085245632
"CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4",-1.91028901492032,33.5690010958973
"Nc1ccc(cc1)Cl.Cl",27.5470677477574,-18.3038293077394
"ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl",15.1505627724556,-14.0462305021355
"O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br",9.54250102564244,45.9655572077324
"NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O",-18.3970951392215,-2.61169981958768
"O=C([C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CS(=O)(=O)C(C)(C)C)Cc1ccccc1)N[C@H]([C@H]([C@H](C1CC1)O)O)CC1CCCCC1",38.125186810197,10.5802004502967
"ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O",-16.8699741956819,1.68000672416925
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-]",-23.6590399427593,-0.273718756598912
"COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2",-28.1186544967579,-0.0302823380868491
"[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3",-5.30335601123483,30.403277481232
"Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+]",7.53014938167667,-31.7237745046331
"O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3",-7.36841768818595,30.2275209279365
"OS(=O)(=O)c1ccc2c(c1)c(/N=N/c1ccc(c(c1)C(=O)O)O)ccc2/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O",29.5384069293853,15.1536182448391
"O=CCC=O",6.28067100808634,62.3840489392389
"Cc1nsc(c1)N.Cl",-43.2957994598649,-7.68376909689457
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"[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-]",-18.8702227725001,-12.6407564330474
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"ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC.Cl.Cl",9.75260979067538,33.9955727500171
"CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+]",32.426121345714,15.5979122717342
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]",1.79105464700799,25.5015919342723
"c1ccc(cc1)/N=N/c1ccccc1",-2.8409401117768,-19.2383303667838
"O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1",-7.18760545934062,30.1417508727616
"CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",4.09068119141129,3.45695997090852
"CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cccc2)C",-9.79900653140487,6.51362595488906
"c1cc2cc3ccc4c(c3c3c2c(c1)[C@H]1O[C@@H]31)cccc4",-26.131493818951,19.4354251483839
"CCOC(=O)CNC(=O)[C@H](Br)C",16.2721120387483,-5.9436406095524
"CCCCCCCCOC(=O)C(=C)C",-12.6968817157717,-6.34853312203955
"Oc1ccc2c(c1/N=N/c1ccccc1)cccc2",-6.48374219327169,1.68831821621513
"Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)/N=N/c1ccccc1C",3.84959610447567,23.4444780630919
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"OC(=O)COc1ccc(cc1Cl)Cl.[Na+]",8.13016754883581,-17.5130235745934
"COc1ccccc1/N=N/c1c(O)ccc2c1cccc2",-7.9284724127612,6.32868605767445
"O=c1[nH]cc(cc1N)c1ccncc1",-10.4252745603291,-27.3113488681273
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"CC(CC(C)(C)C)(CC(C)(C)C)S",36.5808192812349,0.689474125310199
"Cl/C=C(\C(Cl)Cl)/Cl",28.9246393958753,-10.308180394366
"Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O",-9.76090426981327,2.30308063239911
"OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1",-16.6048564569363,0.797431035560292
"O=NN1CCCC1",30.5546976176826,-34.3920681275005
"[O-][N+](=O)c1cc(O)c(cc1Cl)N",13.4604255893894,-20.5818680271822
"C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C",0.878687923858488,40.0397305969667
"OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",18.888196602953,2.66517974852952
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C",-6.53902729388462,33.7416104262007
"N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O",5.10103588279611,17.5321875677413
"CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC",3.74049078026104,5.23359823243356
"O[C@H]1C[C@@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)O)C)C)/C1",35.6356984619103,24.6252743259242
"O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1",-20.0806853573462,-24.5175536698923
"COc1nsc2c1c(ccc2)[N+](=O)[O-]",5.85278114265953,-19.926627409695
"O=NN(CC(=O)COC(=O)C)C",-0.687085843619219,-40.4596541454822
"CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C",-11.1933461536447,-6.09106967726987
"CCCC[C@H](COC(=O)c1ccc(cc1)C(=O)OC[C@@H](CCCC)CC)CC",21.7786574237967,20.174823145601
"CN(CCNC(=O)n1c2ccccc2c(=O)c2c1cccc2)C",4.13089226390365,16.4052032788496
"CC(=O)/C=C/c1ccc2c(c1)OCO2",-4.95340670879948,-26.5323975486571
"OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2NC[C@@H](COc1cccc2c1cccc2)O",12.699039701786,31.7094693348749
"CC1=CC[C@H](CC1)C(O)(C)C",-23.4946232162456,-34.516225838673
"c1ccc2c(c1)cnc1c2cccc1",-13.6796978744446,-22.6550925060469
"CO[C@@H]1OC1(C)C",32.2942947825157,-28.4025630213875
"O[C@H](CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C",19.3364529844068,19.0847202380965
"C1C/C=C/CC[C@H]2[C@H](CC/C=C/1)O2",-19.5551205031741,-5.03129386582629
"C([C@@H]1OC1)Cc1ccccc1",-5.31419795901882,-34.1834328289828
"C/C(=N\O)/CC",-19.0345293769781,55.7380857888777
"c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3",-26.2534650172012,20.3072253108012
"[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-]",-25.9083733973361,-16.0599865515133
"O=C([C@@H]1OC1)NCc1ccccc1",-4.48737672619278,-29.6266827094191
"C/C=C\1/C[C@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@H]2[C@H](OC1=O)CC3)[O-].O.O",18.7971108368363,38.1709563598648
"O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O",-17.391082798501,-3.52566982112274
"C([C@@H]1OC1)C[C@@H]1OC1",30.4044364983044,-29.8084314054294
"Cc1cc(ccc1/N=N/c1ccccc1)N(C)C",-3.33095155845173,1.10821147260662
"CCOC(=O)[C@@H](C(=O)C)Cl",6.0956221096999,-42.1148648786265
"OC[C@H]1O[C@@H](O[C@]23CCC4[C@@](C2)(CC3=C)CCC2[C@@]4(C)CCC[C@@]2(C)C(=O)O[C@@H]2O[C@@H](CO)C([C@H](C2O)O)O)[C@@H]([C@H](C1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O",41.0403931320045,6.89413965527977
"O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1c2cc(C)c2c1cccc2",-13.8276776278995,27.4440793699286
"OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C",-10.561060048027,24.1763341159255
"N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1",-47.0158766602407,7.53851715555502
"CNC(=O)ON.Cl",-19.2702009247756,55.383281365733
"NC(=O)/N=N/C(=O)N",38.5074335690775,-18.9663817092571
"ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O",0.852474254891089,26.6116438924937
"OC[C@H](CNC(=O)c1c(I)c(N(C(=O)C)C[C@H](CN(c2c(I)c(C(=O)NC[C@@H](CO)O)c(c(c2I)C(=O)NC[C@@H](CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NC[C@@H](CO)O)I)O",-25.5748541480595,42.3326524222601
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N",-16.8139398525902,-2.12746693149897
"Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C",20.6853566378158,-33.1943000847094
"O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C",-41.6831399695636,-19.1101612394871
"O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl",0.501892374499176,-5.56475359051649
"C[C@H](C(=O)Nc1ccccc1)Br",16.6520485005798,-6.68919783676976
"O[C@@H]1COC(=C(C1=O)O)C",18.0688704177075,-30.0025517105056
"O=[P@@]1(OCc2c(O1)cccc2)Oc1ccccc1",-1.06665252799004,-7.26002554159906
"COC(=O)C1=C(CC)[C@@H](OC1=O)C",-12.82636392847,-29.5664500241218
"Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(=O)[nH]1)C",21.0745199882016,28.5514591433991
"Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O",-12.2977698803781,6.34463209350974
"Nc1cc(N)c(cc1/N=N/c1ccccc1C)C",-3.00068780190022,-0.0909114319312413
"CC[S@@](=O)CCSP(=O)(OC)OC",-2.92927460907506,-21.5791321309828
"c1cc2[C@@H]3O[C@@H]3c3c2c(c1)c1cc2ccccc2cc1c3",-24.6079841254628,17.3392928842163
"O=C1C(=C(Cl)C(=O)c2c1c(O)ccc2O)Cl",9.39070921015861,-12.3680310574729
"C1CCC[C@H]2[C@@H](CC1)O2",23.9159150447867,-39.0894392891772
"CNc1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C",-10.7974975480498,5.01259324178087
"O=c1oc2c([nH]1)cccc2",23.5898660201864,-21.5347125057254
"Nc1ccc2c(c1/N=N/c1ccccc1)cccc2",-6.47916470346625,1.78515969235158
"CO[P@](=O)(NC(=O)C)SC",1.25263688514947,-44.1647222268569
"CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N",-2.87537639249577,25.988202226721
"[O-][N+](=O)c1ccc2c(c1)[nH]nc2",15.0221132278713,-24.6687092904887
"CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+]",10.1176373464544,27.1474438712404
"[N-]=[N+]=C1C=NC(=O)NC1=O",29.0943151798869,-15.8188561804756
"CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl",17.7912717981902,16.7271530629608
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"CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",3.49038056968255,3.35662153403105
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"CCN/N=N/CC",-42.0578174225786,-8.15372743624743
"COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",15.3555823080272,27.890813309875
"Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C",-4.47912481688072,-1.39961949358396
"COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-]",-5.81152703030231,-4.1780110488137
"O(Cc1ccccc1)C[C@H]1OC1",-4.55778551819233,-30.254775298297
"ON1C(C)(C)C[C@@H](C1(C)C)C(=O)N",-25.4548820082192,-35.1641904202434
"CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](c1ccccc1)O",4.34207332698314,5.4544731188987
"Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1OC1",-7.8526966912781,-15.4435873750093
"ClCCNCCCNc1c2ccccc2nc2c1cccc2.Cl.Cl.O",6.54423312001503,13.8973560321819
"OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+]",28.439411400383,-27.7112868370463
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"C=CCC[C@H]1CO1",31.0816702685723,-28.7577995472242
"Cc1ccc(c(c1)[N+](=O)[O-])/N=N/c1c(O)ccc2c1cccc2",-7.87857772985119,8.19079566240274
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"CC1(C)[C@H]2CC[C@]3([C@@H]1C2)CO3",-22.7429492811321,-36.3546840895658
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"Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-]",-2.75583553267655,-9.99274330813376
"O=C([C@@H]1OC1)Nc1ccccc1",1.97666303313574,-38.4257084062781
"OC/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21",37.9887448055496,15.4296131872679
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"c1ccc2c(-c3cc4[C@@H]5N[C@@H]5c5c(-c4cc3[C@@H]3[C@H]2N3)cccc5)c1",-6.78960444885679,31.4000576895413
"O=Nn1cc(c2c1cccc2)C[C@@H](C(=O)O)O",-18.6279451220615,-12.0270723478634
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"CCCCN(CCCCO)N=O",-14.0109256613031,-43.4728009656623
"COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3",-7.55741285715449,24.346020341211
"O=c1cn[nH]c(=O)[nH]1.CCCCCCCC/C=C\CCCCCCCCN",-35.9831816007586,23.5088368059251
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"c1ccc2c(c1)c(CC[C@H]1CO1)ccc2",-15.8752850642994,-10.7915439245157
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"COC(=O)C1=C(C)NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N",28.9629146789929,21.1446393173984
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"COCN(c1c(CC)cccc1CC)C(=O)CCl",-7.43975545981408,18.9427888428304
"CN1CCc2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1",-8.31323037351985,35.1711983155865
"O=C/C(=C/c1ccccc1)/C",1.60346445296925,-37.6359444088875
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"c1ccc(cc1)c1ccccc1OC[C@H]1CO1",-8.65501359123287,-2.89188248146835
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"c1cc2ccc3c4c2c(c1)ccc4ccc3",-34.3157033874939,-5.05231330943665
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"COc1cc(/N=N/c2ccccc2)ccc1N",-5.65509443572613,-10.03225786429
"C=CCOc1ccccc1OC[C@@H](CNC(C)C)O",7.76405190301981,5.14108991176531
"C/C(=N\O)/C(=O)C",33.8694516564337,-18.9895326225194
"c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1",-54.8675586420691,26.8241855116299
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"Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O",-11.3263069474738,8.25870105934453
"ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C",-4.90706293252167,0.142629263084802
"C[C@H]([C@@H](CCl)Br)Br",22.8155811879087,-4.59201909844535
"CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O",12.5080111605593,24.3961784545983
"COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C",0.56553556263531,39.7724991434553
"CC(=O)N[C@H](C(=O)O)CSCCCl",-4.92803079000793,-22.2677105189406
"CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C",-25.1448192470166,-34.4689593381345
"CC(=O)/C=C/C1=C(C)CCCC1(C)C",-21.0119850691432,-3.21331799720363
"Cc1ccc(cc1C)S(=O)(=O)O.[Na+]",2.78654860551449,-29.8711135319838
"CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl",10.1192180713577,7.62979568149612
"c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5",-14.4305655509947,29.6284781137092
"CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C",-36.9451887765042,22.775543930481
"CC(=O)CC(=O)C",-42.7382573464925,-7.89036909959932
"[CH-]1N=c2c(=C([N+]1=O)N)ncn2C",9.84238746830309,-31.278311530164
"C/C=C(\C=O)/Cl",-19.2464550828002,55.2063700658869
"NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl",-4.00918253403718,-23.6367400052431
"O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1",-36.725949337234,24.6341546133264
"CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+]",-13.3478574036426,18.0495067769121
"ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl",17.5303697750532,0.171848673315633
"OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C",8.13014540381139,-17.5130617484266
"O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C",-13.9287339719513,27.553065303454
"Nc1cc(N)c(cc1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)O",26.5152695083556,18.7653830798281
"COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O",-23.892930419787,-8.233878361389
"Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl",-34.1218183583621,28.0542836667877
"OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N",7.15671765961297,-9.17802842811375
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C",16.9287880177108,28.8908711016403
"Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1",0.922280365372512,-3.32663567041991
"ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl",2.21770687156422,37.0238906251446
"CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C",-21.2374974001345,-25.1985680395695
"CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O",0.338898319825725,38.4788747169308
"C[C@H](CO)Cl",35.2377741905101,-13.7990230804254
"Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C",-3.90852920647662,-2.39034713276874
"CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2[C@@H](Cl)CC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)CC",37.3343294683529,12.8670207671688
"O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C",-14.2798321476766,21.6745990830897
"OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C",-11.7667412593396,4.72304179450165
"O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)OCc1oc(=O)oc1C)(C)C.Cl",14.337051180812,28.2034717251734
"O1C[C@@H]1Cc1ccccc1",4.74297610406029,-38.4502263226204
"C[n+]1c2ccccc2c(c2c1cccc2)N.Cl",-56.6262422247896,5.44473805290598
"CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",6.15387014869493,13.5332449750637
"CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1",19.6572821955701,31.5812545542347
"O=CC1=CC[C@H](CC1)C(=C)C",-19.7985571639602,-35.2665413635318
"O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N",-25.8060268376117,6.51565238499045
"C[C@@]1(CO1)C=C",33.0510140990088,-18.8109599164802
"[N-]=[N+]=NCc1ccccc1",21.0106268294728,-29.3598877273079
"CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C",-22.7887461835302,-36.2358529378728
"CCOP(=O)(OCC)OCC",38.0863126628508,0.433320367583604
"C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl",5.32293951564787,-13.7480307843666
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1",12.8496667270526,28.7972185397186
"O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O",-16.9796821985184,2.16484129741247
"O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C",-4.68300509391681,44.1559032832724
"CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C",-17.538340478857,-12.1670182511608
"CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2",-1.0557044477939,-10.0961583739191
"OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+]",5.93616525921433,6.43187852827969
"O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1",-23.2864133102868,10.5255105324358
"BrC[C@H]([C@H](O[P@](=O)(O[C@@H]([C@@H](CBr)Br)C)O[C@@H]([C@@H](CBr)Br)C)C)Br",-39.9236340719792,-18.3961978753029
"Nc1ccc2c(c1)cc1c(c2)cccc1",-21.7002671558404,-18.1921121367769
"Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC",7.03104116963536,-4.85338876391415
"COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O",-38.2233590380278,22.5279581436223
"OCCN1CN(CCO)CN(C1)CCO",8.30904634397629,1.63441794623771
"O=c1c2ccccc2[nH]c2c1cccc2",-56.7238946219623,13.1075231910678
"ClCC=CCCl",32.4854736496493,-12.4819837504516
"[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-]",-25.4575202758311,0.883949565284762
"CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C",24.4017114567166,28.1777433272354
"C[C@]1(OC1)c1ccc(cc1)c1ccccc1",-15.4884546428134,-10.045325616091
"O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2",22.894941013304,-38.1253516829859
"COc1ccccc1C[C@H]1CO1",-7.83057645771534,-34.9951037067342
"ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl",9.19085895397678,-9.8629896500654
"Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2",1.2315132968449,14.0694465058999
"O=c1ccc2c([nH]1)ccc1c2nc(n1C)N",-22.176096970505,-15.4210962814433
"ClCCN([P@](=O)(O)N)CCCl",-45.0611714070114,5.80731194428722
"OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C",-23.1938293393893,0.345011730503847
"c1ccc2c(c1)c1ccccc1cc2",-14.6794458681818,-22.1866543846808
"CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C",-41.9333170294326,-18.9990026190422
"CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1",26.2666668312273,18.1450480652901
"C1CC[C@@]2(CO1)CO2",27.6114179770336,-35.7054823855777
"[O-]/[N+](=N\c1ccccc1)/c1ccccc1",-3.91754919135785,-17.0421119738455
"Nc1ncc2c(n1)nc[nH]2",23.9984346896799,-21.7211391474189
"Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-]",1.08776747244803,-6.99578646486209
"[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl",4.0951785455156,-7.52512618151867
"OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl",2.87947149598757,31.650691214423
"NC(=O)O[C@H]1CO1",38.0933770571105,-18.2871637225725
"O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1",-20.5924877116473,-11.5888328287633
"COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2",-0.874136461986579,-9.76241631914422
"OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN",-12.4841190189646,-29.0404357412141
"CC/[N+](=C/1\C=C/C(=C(\c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)/c2ccc(cc2)N(C)C)/C=C1)/Cc1cccc(c1)S(=O)(=O)O.[Na+]",-48.6889151853189,3.28632285376309
"OC(CN=[N+]=[N-])CN=[N+]=[N-]",-22.8733350505788,46.082336730196
"Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-19.1517970075836,20.4085502382796
"CN(/N=N/c1ccc(cc1)Cl)C",-2.80760262183007,-30.8666253960442
"Clc1nnc(c2c1cccc2)Cl",13.4894812273499,-17.2208142373514
"Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-14.3127574624948,24.2815188538865
"CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F",-2.05180228994497,26.3791370530785
"CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O",-35.6508394508225,26.0194040879268
"O=CC1=C[C@@]2([C@]([C@H]1C=O)(C)[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)O",41.1360619638698,24.2706194675844
"Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br",21.0566064665284,1.35806104586663
"C[n+]1c2ccccc2cc2c1cccc2.Cl",-56.7217527003531,13.1105600361025
"COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C",-7.90857737141675,35.1238626211626
"OC1=CC(=O)C1=O",-61.3829076440079,9.95358608552816
"[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+]",4.73568528866152,26.7527662696991
"O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C",-4.7196934020812,-1.92707557550124
"C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1",8.39939440656973,41.5484181761168
"OC(=O)CC[C@@H](C(=O)O)N.[K+]",9.60325459682405,-44.5765476922381
"CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O",-6.24650611200092,0.29428718433603
"OCc1ccccc1/N=N/c1ccc(cc1)N(C)C",-4.09502245246398,0.120966554140404
"CNC[C@@H](c1ccc(c(c1)O)O)O",-14.6162376853835,-31.2359023938077
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C",-14.2970386635132,21.6068700181193
"OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2",-24.8117239251314,-11.2150488807106
"COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+]",16.7777385407102,27.9368521608378
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2",7.31416331745424,29.3963879950047
"CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1",26.491177374589,20.5736777466338
"Cc1cc(ccc1/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",32.0496924238645,12.0598760352093
"Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C",-45.0483160729818,11.822664293027
"O=C1C=C(O)C(=O)c2c1cccc2",6.53372209520853,-26.1951135792858
"Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+]",-5.19003903995679,5.02096409053184
"CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+]",11.4893635090996,4.15251785363048
"C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C",-19.9479698692637,-31.9669876172579
"OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C",8.87132625644074,13.3660125668909
"Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",-6.8140694162821,3.71000603554528
"CC(=O)[C@@H]1C(=O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O",-4.96838133288894,34.3820715990292
"O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C",-23.3458031562529,-37.0983856465664
"CCC/C=C/C(=O)O[C@@H]1C(C)(C)C[C@@H]2[C@]1(O)C=C(C=O)[C@@]13[C@@]2(C1)C(=O)O[C@@H]3O",11.1287468139905,44.6343440922662
"C/C=C/c1ccc(c(c1)OC)O",-7.50646506326803,-34.2462866125763
"CC(C[C@@H](C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C",-0.961109025925595,9.68582953914149
"Cc1c2[C@H]3O[C@H]3c3c(-c2c(c2c1cccc2)C)cccc3",-13.8726531685473,25.6980091704663
"C[N+](Cc1ccccc1)(C)C.Cl",-18.4226792003599,-33.1632211421607
"CN(/N=N/c1ccc(cc1)Br)C",16.786600159597,-5.98668968904857
"[O-][N+](=O)c1ccc(o1)/C(=N\O)/N",9.36061175502709,-40.1576573700155
"[O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O",26.9136755810417,17.9039219108917
"Oc1ccc2c(c1/N=N/c1ccccc1)ccc(c2)S(=O)(=O)O",-7.20326312474778,8.46662984294077
"Oc1ccc2c(c1/N=N/c1ccccc1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",0.155506720507002,19.3385649231772
"Nc1ccc(c(c1)N)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1)S(=O)(=O)O",30.5475330798536,13.8157466685958
"C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C",-24.6750927256744,-34.5901199866849
"Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",30.3886604342731,13.9906539246589
"Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O",26.3150472542453,18.6115695954887
"Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(N)ccc3c1c(O)cc(c3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O",29.2947997923807,15.5124878857006
"COc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O",32.8121505386349,11.7895881929121
"O=C(c1ccccc1)Nc1ccc2c(c1)cc(c(c2O)/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O",26.751954411912,18.5302309103123
"Oc1ccc2c(c1/N=N/c1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",10.1567446552363,27.5690531452265
"CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C",32.2395845954647,15.7306422049184
"Cc1cc(ccc1/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1ccc2c(c1O)c(N)c(cc2S(=O)(=O)O)S(=O)(=O)O",32.84346687867,11.8087774376323
"Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O",6.37185655239717,23.7455320930856
"Cc1ccc(c(c1)C)/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O",6.73568903248821,24.4554929270994
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"Oc1ccc(cc1)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)O",30.5237632982412,13.8032034771099
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