path: root/figures/tsne-mp2d-coordinates.csv

"smiles","x","y"
"O=C1c2ccccc2C(=O)c2c1c1[nH]c3c(c1c1c2[nH]c2c1ccc1c2C(=O)c2ccccc2C1=O)ccc1c3C(=O)c2ccccc2C1=O",-38.405759394487,-16.5729081579243
"NNC(=O)CNC(=O)/C=N#N",-3.24459738986964,13.1427609009402
"N1C(=O)/C(=N#N)/C=NC1=O",20.8590776919733,8.21254963107971
"NC(=O)CNC(=O)/C=N#N",-3.26060978696577,13.1957803797146
"CCCCN(CC(C1=C/C(=N#N)/C(=O)C=C1)O)N=O",26.356214458438,29.2414818572451
"NC(C(=O)O)COC(=O)/C=N#N",5.38389394792679,18.5307151904608
"CCN(CC(C1=CC(=O)/C(=N#N)/C=C1)O)N=O",26.4485420496785,29.251578027714
"O=C1OCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)Cl)C",-22.8751179643402,39.0179391021476
"Nc1nc(N)nc(n1)N",42.6056645285635,5.29508742067503
"Cc1ccc(c(c1)[N+](=O)[O-])N=Nc1c(O)ccc2c1cccc2",-1.76997090251076,-41.5158200064648
"CC(CC(=O)Nc1snc2c1cccc2)C",57.098795548113,4.44078724756255
"[O-][N+](=O)c1cccc(c1C)C",21.1163787545453,-9.50435900132003
"CCCCCCC(=O)OC1(C#C)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12",-22.9594939809459,36.8188783109348
"[O-][N+](=O)CCC",26.3895076648643,37.28989338504
"OC(=O)c1cc(cc2c1nccc2)[N+](=O)[O-]",17.4295162610078,-26.9360182359265
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Br",0.723726711638433,-50.7100894639621
"NC(=O)Nc1nc2c([nH]1)cccc2",37.228443755962,2.76419445104907
"C[C@H](CCC(=O)c1cocc1)O",8.10423147466324,43.7546082323579
"Nc1ccc2c(c1)oc1c2cccc1",6.96609083086297,-30.6880176986885
"Cc1ccc2c(c1)c1cc(C)ccc1cc2",-15.2827057703256,-33.5574278388106
"Cc1cc2c(c3c1nc(cn3)c1ccccc1)nc(n2C)N",45.421608767085,-6.73825687282308
"CCN(/C(=N/O)/C=O)N=O",23.5214051450426,24.2531086400254
"NNc1nnc(c2c1cccc2)NN",26.5525207098591,-27.3687134569692
"C=CC(=O)NCNC(=O)C=C",-0.8598352588878,13.3435028951747
"OCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-13.428040681284,-41.3898497295376
"Cc1ccccc1c1ccccc1",-18.253071939932,-34.6259723483725
"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",-38.3750520530998,-8.27678327213618
"Cc1nc(N)nc(n1)N",42.2808977729321,4.87548043147666
"CCNc1nc(N)nc(n1)Cl",42.5174813702446,6.47504120518649
"C1CCC(CC1)N1C2C1c1ccccc1-c1c2cccc1",-24.7850379987457,-31.9996077761442
"CCCCB(CCCC)CCCC",2.21509607818146,29.1171664717668
"CC(=O)NC(C(=O)O)CSC(=C(Cl)Cl)Cl",6.56036618756772,11.4134379340661
"C[C@H]1CC[C@@H]2[C@@H](C1)[C@@H](CC[C@@H]2C)C(C)C",-15.3436302408913,33.7277167925672
"CCNN=NCC",21.0469649326197,23.6625373312665
"Oc1cccc(c1)[N+](=O)[O-]",14.3572564486925,-10.4710333226338
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cccc4ccc3",22.1655028742807,-16.5086289313787
"OCc1ccco1",-12.5479416558659,15.2626299177428
"c1ccc(cc1)c1ccc(cc1)CC[C@@H]1OC1",-28.0678326047344,-2.2040731033831
"Oc1cc2c(c3c1cccc3)ccc1c2cccc1",-13.3332309657983,-28.083468377836
"Oc1ccc2c(c1N=Nc1ccccc1)cccc2",-0.629723333944179,-40.9909894646312
"N[C@@H]1CC[C@H](CC1)C[C@@H]1CC[C@H](CC1)N",-1.28585499939569,33.4288747970017
"COC(=O)C12CC2(C=O)C(=CC2C1CC(C2)(C)C)C=O",-17.2010806146619,44.9583813883146
"CCOC(=O)C(Br)C",-14.822375566627,19.4322652009709
"COC1(CCCC1)OC1CCC2C1(C)CCC1C2CCC2C1(C)CC1SC1C2",-16.6240577841407,36.7229527968068
"ClCCN(CCCNc1c2CCCCc2nc2c1cccc2)CC",37.6274445344524,-24.4502623087826
"OCCC1(O)NC(=O)C2(C1O2)C(=O)/C(=C/C=C/C(=C/C(=C/C1=CCOC1=O)/C)/C)/C",-6.3999489401627,51.6687864114067
"CC[P@](=S)(Sc1ccccc1)OCC",12.1332088078917,13.9940489883245
"Nc1ccc(c(c1)N)[N+](=O)[O-]",16.9037247515323,-9.91669276167915
"CCSCCSP(=O)(OC)OC",10.9939563009223,17.0440325624048
"OC(=O)c1ccccc1C",-4.07757319087313,-8.27430259700094
"CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C",-19.8319604333018,12.1817810486529
"Brc1ccccc1",-11.33820250614,-16.3633994342295
"Cc1cc(N)c(cc1Cl)S(=O)(=O)O",4.19786108763918,-34.8951211908599
"Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O",-11.5760887082264,-27.1100556103761
"CN(CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)C",9.93118541180008,-33.6408252868384
"Clc1cc(Cl)c2c(c1)c(N)sn2",55.6715435211492,1.54281522706095
"ClCC1(C(Cl)Cl)C2CC(C1(CC2(Cl)Cl)C(Cl)Cl)(Cl)Cl",18.617021790794,37.9209340295753
"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",-39.4459973412827,-10.2271798343354
"COCCl",8.10726121172757,36.1483465390497
"O=NN1CCOCC1",23.3301977047769,26.2111552498892
"Nc1ccc(cc1)Oc1cccc(c1)Oc1ccc(cc1)N",3.51087124446566,-15.642053076169
"Nc1ccc(cc1)Nc1ccccc1",3.10368349091485,-21.8770058656756
"CCCCCOC(=O)C(=C)C",4.85430377473572,50.396247518022
"OC(=O)c1ccccc1",-3.74427673993758,-9.55235246505809
"[O-][N+](=O)c1ccc(cc1)Cn1cnc2c1ncnc2N",47.9102080975358,13.6412060619232
"c1cc2Cc3c4c2c(c1)ccc4ccc3",-17.4767991124804,-37.7725841820209
"Fc1ccccc1c1ccccc1",-8.81581184716034,-38.6469705051722
"Clc1ccc(cc1Cl)c1ccc(c(c1Cl)Cl)Cl",-5.78455740671319,-38.6507928610886
"CC(=CCc1ccc(c2c1oc1cc3OC4C(c3c(c1c2=O)O)(O)C=CO4)O)C",-39.8905349055164,-26.8952236203506
"CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C",-22.0165297393699,2.75086677008468
"OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C",-6.88937316135385,-18.6683228193768
"Nc1ccc2c(c1N=Nc1ccc(cc1)[N+](=O)[O-])cccc2",3.50000058594268,-30.1692948818106
"OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC",-46.9819959457329,-5.9441752571941
"Oc1ccc(cc1)Cc1ccccc1O",-20.5492182448688,-6.57342131459148
"CC(OC)CCO",7.97532002710075,33.3391492779502
"CC(=O)N(c1ccc(cc1)Oc1ccccc1)O",-1.65703820214634,3.76512102664927
"OP(Oc1ccc(cc1)C(c1ccc(cc1)OP(O)O)(C)C)O",-21.6390192429233,-6.71670302524929
"CCCCCCCC(=O)Cl",-3.9866234311144,27.2894537361645
"BrC(C(C)(C)C)C(=O)Nc1ccccc1",-5.24013798678564,7.93682488125933
"CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3c(n2)C)CC",-9.57499320905367,-30.2754534492148
"[O-][N+](=O)c1cnc(s1)NC(=O)NCC",32.7416400064607,-0.866126316142313
"COc1ccc(c2c1oc1c3c(O[C@H]4[C@H]3C=CO4)cc(c1c2=O)OC)O",-40.7848501090696,-26.0106705733876
"Clc1cc2Oc3cc([N+](=O)[O-])c(cc3Oc2cc1Cl)Cl",12.9818031317375,-4.94983991838858
"COC(=O)C(=C)C",5.46026057916845,49.4601140234817
"Oc1ccc2-c3ccc(c4c3[C@@]([C@H]3c2c1C(=O)[C@@H]1O[C@H]31)(O)C=CC4=O)O",-23.1275191878088,-19.8564580446096
"COC(=O)N",-0.159079372623781,15.5604548750929
"NNc1n[nH]c(c2-c1c1ccccc1n2)n1nc(cc1C)C",28.6475869472247,-39.040503397046
"Fc1cnc2c(c1)c1ncccc1cc2",20.1318729249239,-30.2485187396571
"O=C(NC(c1nc2c(s1)cccc2)S)NC(c1nc2c(s1)cccc2)S",37.0167139898124,-5.49194656622769
"BrCc1c2ccccc2c(c2c1cccc2)C",-14.4769058938947,-37.9786789765106
"Nc1cccc2c1nc1CCCCc1c2",26.0000422684508,-31.1660129244425
"COC(=O)C=C",4.42759100234154,54.4104207331691
"CC(=O)Nc1c(O)cc2-c3c(-c4c2c1ccc4)cccc3",-4.14872751002607,1.46638882984754
"OC1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2",-1.57510808644393,-50.9561234632034
"Oc1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]",25.662039260462,-20.6433165767416
"OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)cccc1",0.216386052815087,-53.8627282331562
"Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c(cc2c1cccc2)C(=O)O",0.761628487227762,-42.3539270727766
"CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1",-0.454948071772424,-33.9414883477377
"CCCCN(COC(=O)C)N=O",-11.162434243039,23.5016743508429
"C1CCC2=C(C1)c1c3ccccc3cc3c1c2cc1c3cccc1",-7.37181389825452,-42.3737797326123
"ClCCN(P(=O)(OCCC(=O)O)N)CCCl",16.8813637189929,32.4873307547203
"Clc1cc(Cc2cc(O)c(c(c2)Cl)N)cc(c1N)OS(=O)(=O)O",3.26325723368844,-11.4336962780198
"C1COCCS1",9.83805440162346,34.7902332352713
"Cc1ccccc1N",-3.04905576213157,-19.7488394866158
"O=C1c2ccccc2-c2c1cccc2",-26.6797271858814,-23.9656552853006
"C1CCCC2C(CC1)O2",-0.21804095389999,37.8114880174504
"C1=Cc2c(CC1)c1cc3c(nc1cc2)ccc1c3cccc1",20.4243915005632,-37.3789777753996
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cc(cc1)N=N#N",32.0659394558801,-33.9510906898568
"CN(CCN(c1ccccn1)Cc1ccccc1)C",10.3123625500375,-25.653239761745
"C/C=C(/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C)\Cl",-12.4939323889476,40.9695027996508
"OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C",47.125821399556,9.09135042606115
"CCNc1ccccc1",3.00089093692474,-24.8089990625104
"Nc1ccccc1SCCSc1ccccc1N",4.74884932125195,-17.6223771218913
"ONC(=O)c1ccccc1O",-9.26548214493604,-4.40578142982992
"[O-][N+](=O)c1cccc(c1N)O",15.1447587846121,-9.6430261824138
"Nc1ccc(cc1)/C=C/c1ccc(cc1)C(C)(C)C",-1.74123607320479,-14.3570121824572
"OC(=O)[C@H]([C@H](C(=O)O)CC(=O)O)CC(=O)O",1.13649671740453,21.5720297482679
"c1cc2cccc3c2c(c1)CC3",-20.9273419883452,-36.8773484879471
"OCCN(c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-])CCO",35.1943735938735,-25.2056795776373
"CCCCOc1ccc(cc1)N=O",-24.2893658363102,5.18107768224056
"Nc1cc(Cl)c(cc1S(=O)(=O)O)C",4.17002158931014,-34.9207210627684
"COC(=O)C1=CCCN(C1)C",7.94020968106812,49.7332954634257
"CNC(=O)ON",15.8402264111578,11.5319660359132
"OC(=O)C=C",-5.51820604312261,39.7937838288173
"OC(=O)CC(=O)O",3.30115953095433,22.8233067565875
"CCCCC=O",-2.44115578360634,30.3031579408041
"O=Nc1ccccc1c1ccccc1",-7.05873828594173,-31.2700632119639
"Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1nccc(n1)O)C",40.0061493907854,-6.28836700281141
"SCC(C(=O)O)NC(=O)C(SC)(C)C",6.39310970292304,10.2782631129888
"C[n+]1ccc(cc1)c1cc[n+](cc1)C",14.1913680394971,-38.5028191623793
"N#N=NCC(C(C(C(C=O)O)O)O)O",8.56580393251779,38.4747340909871
"CCCCCNc1snc2c1cccc2",57.8520305126618,1.25553299359988
"CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC",-16.1019832960929,24.5521800007555
"[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)C",18.114925304864,-14.9605330902453
"[O-][N+](=O)c1cccc(c1)S(=O)(=O)O",17.8600622709912,-15.1339004410005
"COc1ccc(c(c1)C(C)(C)C)O",-21.461744053179,-2.81591046004688
"ClCN1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-]",9.81833587399238,-12.3005324299405
"CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C",-22.0327366286346,2.79038835176824
"OCc1cc2ccc3c4c2c(c1)ccc4ccc3",-13.3722073285213,-41.4194501515493
"CCCCON(C(=O)c1ccc(cc1)c1ccccc1)OC(=O)C",-21.3355662277954,7.7815604356109
"C#C[C@]1(O)CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2",-22.8901585762031,36.551417052953
"N#Cc1ccccc1C#N",-7.45559500168717,-13.7369182076474
"CC(=O)Nc1cc(ccc1C)N=[N+](c1ccc(c(c1)NC(=O)C)C)[O-]",-7.53699502932909,5.59365241119781
"CC(OC(=O)C1=C(C)N=C(C(=C(OC2CN(C2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])N)C",27.1271059945449,-8.43879702843842
"C1CN=C(N1)c1ccc(cc1)c1[nH]c2c(c1)ccc(c2)C1=NCCN1",13.7001758761285,-36.2408318640187
"CC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3",26.007542751169,-0.276411147827982
"CCCCCCOC(=O)C=C",4.72392596629576,53.1803714319141
"CN(N=Nc1ccc(cc1)C(=O)O)C",-0.99138990461283,-11.4036934780977
"ClC(c1ccccc1)(Cl)Cl",-11.9684285670891,-11.3615322889049
"CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC",-3.64450829949404,16.9331399183503
"O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1",-31.7897487178474,-29.026818502616
"CCC([N+](=O)[O-])CC",25.5468508009362,37.6298371005139
"CCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCC",44.1839676928223,-30.300862175167
"N#Cc1ccc(cc1)C",-7.91947084318635,-13.8034492677865
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1[N+](=O)[O-]",24.4899213590621,-20.1868085362842
"COc1nsc2c1ccc(c2)OCC1CO1",-30.7338295459417,1.11387797778044
"Oc1c(Br)cc2c(c1Br)oc1c(c2=O)c(C(=O)O)c(c(c1Cl)Cl)Cl",-13.3422877348649,-22.4015616867593
"[O-][N+](=O)NC(=N)N(N=O)CCCC",26.8883835866023,23.1737169214396
"CCCON=O",1.57542101455165,27.111747519214
"CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C",-5.52760486646489,-16.5275556618117
"OC1C2OC2C2=C(C1O)C=CC1C2c2cccc3c2c1ccc3",-21.5086945333335,-36.7005787207189
"O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl",8.049075699402,-4.23726537656984
"c1ccc2c(c1)ccc1c2c2CCCc2cc1",-18.9509458637291,-37.0487665251597
"NCCC#N",-7.51935439857966,26.1480263910077
"Clc1cccc2c1c1ccccc1o2",7.54662851647975,-30.6316257018879
"C[C@@H]1C=Cc2c1ccc1c2ccc2c1cccc2",-4.5296391992745,-48.7182952836118
"CCCCC",1.90911765753164,29.586945012506
"Cc1cccc(c1)O",-20.9425781756258,-5.49059081906586
"CCCC(=O)OCc1ccccc1[N+](=O)[O-]",24.0328013920333,-8.30628272086628
"BrCc1ccccc1",-11.463143157103,-13.8293625658421
"N#N=NCCC(C(=O)O)N",2.91160006773135,17.3953329746549
"ClCCN(c1c(OC)ccc2c1cc(o2)[N+](=O)[O-])CCCl",28.0429433768069,-11.941510711623
"CC(CCOC(=O)/C=C\c1ccccc1)C",-27.1666731768568,9.17186375273374
"Clc1ccccc1C(F)(F)F",3.16263773714413,-6.58683110133343
"NNS(=O)(=O)c1ccc(cc1)C",-9.87312678090244,-19.0934758663286
"FC(C(F)(F)F)F",15.2512831540427,26.2195957893574
"Cc1ccccc1S(=O)(=O)N",-9.27709087427445,-18.8333433430303
"Sc1ncc(c(n1)O)C",25.6419855946573,15.4283795998628
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl",12.7846608190321,-6.28518845223984
"c1cc2ccc3c4c2c(c1)ccc4cnc3",16.6948461937395,-35.9262847055333
"ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl",-2.60635309023634,12.176667870718
"c1ccc2c(c1)cc1c(c2)c2ncccc2cc1",17.7742528471969,-29.7803667340659
"CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C",9.87605633464879,22.7836214256899
"Cc1ccc(c(c1)C)N",-2.8748367341321,-19.3307913510285
"CN(N=O)C[C@@H](CO)O",21.7264494729763,28.9732272393272
"OC(c1cc(Cl)c(c(c1)C(F)(F)F)N)CNC(C)(C)C",2.84611871965358,-9.71313875513951
"ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl",-8.16516275487115,40.6919180580713
"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC",4.87811417422069,53.8927031387832
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C2(C1)OC2)O)C",-17.7786629863295,39.9950504940792
"O[C@H]1C=Cc2c([C@@H]1O)ccc1-c3c4c(-c21)cccc4ccc3",0.516540727259464,-51.3488080266964
"Cc1ccc2c(c1)C(C)C1C(=Nc3c1cccc3)N2C",-6.0947446853561,-26.0556922291046
"OC(=O)/C=C/c1ccc(cc1)Cl",-7.66213480021905,-6.70120424127682
"CCc1ccc(cc1)[N+](=O)[O-]",20.7334366264096,-11.4014570938921
"NC(=O)CCCCC(=O)N",-3.72017079132861,15.5221074032819
"[O-][N+](=O)c1cccc2c1ccc1c2c(ccc1)[N+](=O)[O-]",23.6121224011546,-19.4845514905563
"CCCCOC(=O)c1ccccc1C(=O)OCCCC",-14.7280099273049,4.69906050116244
"OC(=O)C1NCc2c(C1)c1ccccc1[nH]2",18.96776122728,-42.5431498369764
"NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1",3.70175675183928,10.1400374677718
"NC(C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl",6.92720868021518,15.977906010722
"O=C(c1ccc(cc1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4448251252563,6.2018364854022
"COc1cccc(c1)N",0.488756665506531,-14.785215966202
"CCCNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",33.825799438572,30.0973208126343
"O=P1(OCc2c(O1)cccc2)Oc1ccccc1",-17.4254444311795,-5.43686599375783
"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",3.91266964633457,-42.5461892003352
"O=Nc1ccc(cc1)N(C)C",-2.34183679568281,-28.4708567206945
"CN(N=Nc1ccc(cc1)Br)C",-0.631125820786301,-11.714791405945
"CC(=C)C(=O)OC(C)(C)C",5.18829782464444,49.3364485350967
"CCc1ccccc1",-14.6206775780264,-12.6365961174702
"OCC1OC(C(C1O)O)n1c(O)nc2c1nc(N)nc2O",44.2430333066689,15.6579907493272
"Nc1ccc2-c3c(-c4c2c1ccc4)cccc3",6.93166067193183,-22.5894902221665
"CNCc1ccc(o1)CSCCN=C(NS(=O)(=O)C)NC[C@@H](c1ccc(cc1)O)O",-24.0082632246143,-2.10815840927816
"N#Cc1cc(ccc1N)[N+](=O)[O-]",13.5838134393895,-13.7659282433676
"Nc1c(C)cccc1N",-3.228194789267,-19.7512186191982
"CCOC(=O)C[C@@H](C(=O)OCC)SP(=S)(OC)OC",-13.4684117796698,20.1697177011647
"Nc1cccc2c1nccc2",18.7126973952615,-27.7223703086505
"Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccc(cc1C)C)C(=O)C",-2.34700788409603,0.475166771453527
"N#CCCNCCC#N",-7.52261792008844,26.1460877555144
"O=CC(C)C",-3.49084183180863,30.0400895857264
"Nc1sc2c(n1)cc(c(c2)Cl)Cl",34.9280893950903,-5.33929616962631
"COc1ccc(cc1)C=C",-25.8206504474947,-11.4130531093039
"CCC(=O)OC1(C(C)CC2C1(C)CC(O)C1C2C(Cl)CC2=CC(=O)C=CC12C)C(=O)COC(=O)CC",-24.9530949250952,39.4021410605786
"Clc1ccnc2c1cccc2",18.0557873360228,-32.2186076323337
"COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cncc2",27.3045851992688,-43.0572456650338
"ClCC1=C(Br)C(=O)OC1",-0.127076106983439,55.1599488863512
"CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2",3.03425450412685,-1.09225431033222
"COc1cc2Oc3c4c(CCN([C@H]4Cc4ccc(c(c4)Oc4ccc(C[C@H]5c2c(c1)CCN5C)cc4)OC)C)cc(c3OC)OC",-33.5288281164617,-4.8254428284105
"CN1CCN(CC1)c1ccc2c(c1)nc([nH]2)c1ccc2c(c1)nc([nH]2)c1ccc(cc1)O",39.3516027402098,-2.23085742723422
"O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O",-22.26570836214,-24.2980298582698
"O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ncc(s1)[N+](=O)[O-]",32.9175965789289,-0.432778577336411
"NC(=N)S(=O)O",22.0172190278824,19.321421381677
"[O-][N+](=O)c1ccc2c(c1C)cccc2",23.0227485321187,-14.8677236957292
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Br",-20.3621310689014,7.08644626624592
"CP1(C)NP(C)(C)NP(N1)(C)C",17.2341793337526,20.2950366282027
"C=CCOC(=O)COCCC(C)C",-18.4679853028378,23.2868364280635
"Cl[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]([C@H]([C@H]1Cl)Cl)Cl",16.730235124006,37.3759522745901
"OC1C(O)C2OC2c2c1ccc1c2nc2c(c1)ccc1c2cccc1",10.2640668753807,-53.0346158210753
"Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CC[C@@H]2O)C",-24.7557886381927,-0.0148155109036357
"CC(Nc1nc(NC(C)C)nc(n1)Cl)C",42.5789420561238,6.50450638765129
"CNC(=O)CSP(=S)(OC)OC",10.2229647065884,16.3553331667007
"OCc1ccc(c2c1sc1ccccc1c2=O)NCC[N+](CC)(CC)[O-]",9.47928325318655,-45.4392758351764
"COc1cc2C(=O)CCc2c2c1c1ccccc1cc2C",-29.6786417876945,-37.9942106819781
"CCOc1ccccc1C(=O)N",-8.52771433953743,-4.78049809379362
"OS(=O)(=O)c1ccc2c(c1)ccc(c2)Oc1ccc2c(c1)ccc(c2)S(=O)(=O)O",2.79435716012203,-38.8889793549653
"Clc1ccc(cc1)S(=O)C",3.38316929055053,-2.51003719705199
"CCCCCCCC/C=C\CCCCCCCCN",3.39684750933357,28.1424626263391
"NCCCNCCCN",8.56588785739515,28.5679956436954
"NCCNCCO",10.622369132843,28.7899482366695
"COC(=O)[C@@]12O[C@@]2(C)[C@](NC1=O)(O)C(C)C",-19.8261738340811,16.5593074970916
"CCOS(=O)(=O)OCC",-7.65127380156767,18.2558560203917
"COc1cc2Cc3cc(C)cc(c3C(=O)c2c(c1)O)O",-38.7645601262702,-10.3768236883386
"C#C[C@@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12",-22.9313484708728,36.6742202877843
"Cc1ccc(cc1)OC[C@@H]1OC1",-29.011962502084,2.58643363035445
"[O-][N+](=O)c1cc2ccccc2c2c1cc(cc2)[N+](=O)[O-]",22.274955369517,-17.9956065315482
"O=C1C=C(C)C(=O)c2c1cccc2",-22.4213708892091,-22.6329542650848
"CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC",-20.8631827335591,0.410866722962611
"Clc1ccc(c(c1)[N+](=O)[O-])C",11.2722393039095,-6.47252068193979
"O=C(c1ccc2c(c1)OCO2)[C@@H]1CO1",-26.0775961467691,-8.7038007219839
"CCCC(=O)OC1CCCCC1",-16.6537173609658,26.0928360237735
"CC1Cc2c(C1=O)c1C(=C)CCC3C(c1c(c2O)C)C3(C)C",-19.5720039054588,-3.96750862041199
"COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)O)O)C(=O)c1c(C3=O)c(O)ccc1O",-47.5709685469746,-3.58191355379275
"CCCCCCCCC=O",-2.33284637766116,30.1660189710311
"OC(=O)C(CCS(=O)(=N)C)N",4.96066774371928,16.1884096129038
"CSCNc1ccccc1OC",1.16362985509062,-13.5755897609201
"O=Cc1cccc(c1)Cl",1.21671893455892,-3.63894999839574
"CCC1=C(c2ccc(cc2)O)C(c2c1ccc(c2)O)C",-23.795765355248,-7.90528251872624
"CCCCCCCCn1sccc1=O",1.38031434084845,29.7726752236022
"CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C",-24.4138709449851,14.3701149238512
"OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O",-33.3921133140981,-9.46285005147304
"c1ccc2c(c1)cnnc2",25.0774804559407,-26.9310232502384
"OS(=O)(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-15.6376840498018,-42.9903583797823
"O=CC(=O)c1ccccc1",-20.6102108966389,-22.2754248568288
"[O-][N+](=O)c1cc(ccc1O)c1ccc(c(c1)[N+](=O)[O-])O",26.4698448051579,-15.2445717653536
"O=C(c1ccccc1)OCc1cccc(c1)[N+](=O)[O-]",23.2237158015286,-7.2387500276183
"N#C/C(=C\c1ccccc1Br)/C(=O)OC",8.93705982111324,51.9769669849532
"[O-][N+](=O)c1ccc2c(c1)oc1c2cc(cc1)[N+](=O)[O-]",19.1548977612898,-22.0065260862442
"[O-][N+](=O)c1cc(N=[N+](c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-])[O-])c(c(c1)[N+](=O)[O-])C",9.54523126351067,-19.7149068089591
"C1NCCS1",7.64453232353388,19.1706132241377
"OCCc1cn(c2c1cccc2)N=O",16.7666913372451,-42.3646767806485
"O=NN(Cc1cccc(c1)C)C",-12.5292117161939,-4.23388658386678
"OCC(CO)(C)C",12.6428995958648,39.5506761157925
"O=c1n(Cl)c(=O)[nH]c(=O)n1Cl",39.4602005424666,13.5343019832527
"N#C/C(=C\c1ccco1)/C(=O)OC",30.6175923768085,29.2563070469809
"COc1cc(c(c(c1)c1cc(OC)cc(c1O)C(C)(C)C)O)C(C)(C)C",-21.4450226902389,-2.78681914135247
"OC(=O)c1ccc(cc1)N",-3.06159435693381,-10.3754558036179
"COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C",-9.00735335388766,5.05448072373001
"OC(=O)/C=C/c1ccccc1",-7.87801415791559,-6.77711404933705
"N#Cc1cccc(c1)[N+](=O)[O-]",13.3739875893015,-13.7536862505816
"COc1c(OC)cc2c3c1c1cc4OCOc4cc1cc3N(CC2)C",-31.8780441636104,-13.4985439527212
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C",-18.6898690451294,10.7972947205244
"CCN(c1ccc(cc1)[N+](=O)[O-])CC",13.8114051795346,-17.5998929127092
"CCCCON(C(=O)c1ccc(cc1)C(C)(C)C)OC(=O)C",-21.3559745787658,7.77975489014137
"C/C(=C\C)/CCl",-6.13660184224827,30.6050825738985
"COc1cc(ccc1O)CC1CO1",-28.6232457131853,-4.60818151984946
"OC1C2OC2c2c(C1O)ccc1c2cc2ccccc2c1C",10.6890589288765,-54.4478301098592
"COCCO",8.82500166472158,35.6026098032681
"Fc1cc2ccccc2c2c1cccn2",18.5749837746815,-29.6973884025195
"Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1",-23.1157451379125,-37.8967400313022
"N#Cc1ccc(cc1)C1(C)OC1",-8.46768289067063,-15.5775180763267
"OCCNc1ccc(c(c1)O)C",-2.3022972279381,-16.1353487047286
"O1Cc2c(C1)cccc2",-13.2394720161245,-10.5532778999027
"N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)F",-2.10313841580804,-4.33607788601941
"COc1ccn(c(=O)n1)CC(CN=N#N)O",41.824543596793,14.629983842442
"S=C=Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",14.5537377652084,-12.5514505729238
"CC(C(C)C)C",-13.8231389102979,32.5909327904504
"c1ccc2c(c1)nc1c(c2)c2ccccc2c2c1cccc2",21.8855003394522,-36.1335004868992
"OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F",41.2261917679075,17.5671494547626
"CNc1ccccc1",0.966929470674717,-24.5814896160803
"O=C(C(=O)O)C(=O)O",-7.09846413055482,39.6912639810786
"c1ccc2c(c1)c1ccc3c4c1c(c2)Cc4ccc3",-17.6072769946635,-38.0005285681833
"CC(=O)Oc1ccc2c(c1)OC1(C2(C)OO1)C",-31.6331211444892,-23.2523163757088
"CCOc1ccc(cc1[N+](=O)[O-])NC(=O)C",-4.97021034171703,3.42278943922478
"C/C=C/1\C[C@H]2C[C@@H]1C=C2",-5.71015231108028,29.9427706477468
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)C=CCC2",25.6412536255565,-23.9163258561991
"Nc1ncnc2c1nc(n2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",49.5804184092158,14.3516216976686
"ON=C1CCCCC1",-0.339845448889536,26.3977142771711
"COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1cccc2",27.2575889078781,-42.8104176897661
"NC(=N)NNc1ccc(cc1)N=NC(=S)N",23.5320290878661,16.8684579779815
"CCc1c2ccc3c(c2cc2c1cccc2)cccc3",-15.9223769099659,-39.2798466419517
"Cc1cnc2c(n1)ccc1c2nc(n1C)N",45.4767353985492,-5.06283228942243
"BrC(=C)C=O",-6.43653481807216,43.1681621233275
"[O-][N+](=O)c1ccnc2c1cccc2",22.4330978826052,-27.9995207274134
"Nc1nc2c(n1C)cc1c(n2)nccc1",47.2276197162839,-11.6873326003108
"OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O",-32.7467139825505,-2.49103938248152
"Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1cc2",20.5024077938932,-35.4565121845734
"CCCCCCCCCCO",4.2845621739465,31.2223605789311
"[O-][N+](=O)c1cc(ccc1c1ccccc1[N+](=O)[O-])[N+](=O)[O-]",20.7825708226972,-18.6162347276133
"Cc1cccc(c1)C(=O)Cl",-6.46057545184689,-8.02062930431081
"ClCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O",41.2868716595597,17.6412605578935
"Nc1cccc2c1snc2",15.9747688484881,-21.7199532876562
"COc1c2ccccc2[n+](c2c1cco2)[O-]",-29.1143679677273,-19.3353335988632
"COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3",-40.8121483771908,-26.0638727842376
"CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C",-0.354879621098674,30.307466368506
"OCC1OC(OC2C(O)CC3(C(C2(C)C(=O)O)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O)C)C)C(C(C1O)O)O",-19.0538943112621,39.0502189490136
"O=C(Nc1ccc(cc1)Cl)CCC(=O)O",2.13176569797973,5.70957012057949
"OC(c1ccc(cc1)CCc1ccccc1)Cn1cncc1",20.3830124923878,4.83080233386275
"CCCCOP(=O)(OCCCC)OCCCC",4.16313566781052,32.5452404713962
"COC(=O)/C(=C/c1ccc(o1)Br)/C#N",30.6548402195274,29.2526559017504
"OCC(C(C(=O)NCCC(=O)O)O)(C)C",-3.30687095851754,18.9235009076633
"ClCc1ccc2c3c1ccc1c3c(cc2)ccc1",-11.3128715189769,-40.6643954366339
"O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2ccc2c3c(cc1)c(cc2)[N+](=O)[O-]",-0.448003686912889,-53.2756562617488
"c1ccc2c(c1)nccn2",40.298288637401,-11.6352085846583
"N#CC1=Cc2c3c1cccc3ccc2",-7.0294410886604,-44.0188003487218
"CN1CCc2c3C1Cc1ccccc1-c3c1c(c2)OCO1",-34.443303990967,-4.90049404770755
"C=C1CCC2CC1C2(C)C",-13.3057683223452,45.3794738437882
"NC(=N)NS(=O)(=O)c1ccc(cc1)N",30.6599132251862,0.973317494863131
"CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C",-0.507353293335991,-28.9366113292315
"CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C",-17.0192431268132,34.4720661480597
"Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])c1ccccc1",20.3346060970528,-19.5878141108519
"OCCBr",13.2287432981131,40.4390917451337
"OOC1C=C2CC(O)CCC2(C2C1C1CCC(C1(C)CC2)C(CCCC(C)C)C)C",-19.3548470331792,36.0993933246902
"CN(c1ccc(nn1)NN)C[C@H](O)C",8.27352318154815,45.1718506427209
"Oc1ccc(cc1)c1ccccc1",-11.9301059490428,-27.0162523679798
"CC(=O)/C=C\C1=C(C)CCCC1(C)C",-7.99806738876933,49.9151903391933
"COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)N(C)C)O)C[C@](C2)(O)C(=O)C",-46.9169345975682,-5.7899787829282
"COc1cc(ccc1N)[N+](=O)[O-]",12.4810490936263,-9.6327232036449
"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-]",-37.1348373469295,30.7921870171861
"COC1(NC(=O)CSCC(C(=O)O)N)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C",7.22565019204464,17.5385116483233
"O/N=C/C1N(CCCN(C)C)C=CN1C",24.1702224783382,35.0128119943328
"CC12OOC2(C)c2c(O1)ccc1c2cccc1",-31.625059696584,-23.3028051019482
"CN(CCNC(=O)c1cccc2c1oc(n2)c1ccccc1)C",10.2015659165163,-34.167922648021
"OCCCCl",12.8220071901856,36.395688800113
"OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1",6.3009727073753,3.92638876916291
"CC(=O)OC[C@@H](CO)O",-17.0064789740959,21.2911325789342
"COCC(=O)O",4.0287026769056,24.4098986612567
"O=Nc1c(O)ccc2c1cccc2",-1.68423153852033,-40.1611446169208
"Cc1c(N)cccc1N=Nc1cccc(c1C)N",-1.77415676323389,-22.8347010502041
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O",14.6151250642605,-9.2123897225177
"Clc1ccc(cc1)C(Cl)(Cl)Cl",4.51132226949411,-4.89934345315767
"CC(=O)c1ccc([nH]1)[N+](=O)[O-]",9.48918606455184,-8.99674534825063
"Nc1ncnc2c1cnn2CC(CN=N#N)O",45.1882705502097,13.2322110007023
"NC(=O)c1cnccn1",42.9653138517557,-0.299354434833379
"OC1C2OC2c2c(C1O)ccc1c2cccc1",10.8538815366716,-54.5631039552133
"C=CC(=O)OCCOCCOCCOCCOC(=O)C=C",5.0325116922785,54.5366310384189
"O=C1CCC(=O)N1c1cc(Cl)c(c(c1)Cl)Cl",2.29085161983827,4.37509127501234
"CSc1cc(SC)c(c(c1N)C)N",-3.27711412098581,-20.7314091939277
"CCN(c1ccccc1)N",3.47395420169629,-25.0478328574412
"CCOCCOCCOCC",8.5777692181131,34.0000278509759
"COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C",-13.3459189811977,-0.55328322513793
"CC(OOC(C)(C)C)(C)C",-11.929050362048,34.2430757082302
"CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C",-4.89655277845357,5.01665124913742
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc(N)c2c1cccc2",0.139363371849133,-51.2468586675853
"N/C(=N\OS(=O)(=O)O)/c1ccccc1",-29.6809521756154,-10.6311056216464
"ClCc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-11.2668142430118,-40.5474381073724
"O[C@H]1CC(=C[C@H]([C@@H]1O)O)C(=O)O",-4.80595812205188,36.9999395894681
"Cc1ccc2-c3c(C(c2c1)C)cc(cc3)C",-19.4924820031204,-31.0713401934126
"CC(=O)OC1Cc2c3c1cc1cccc4c1c3c(cc2)cc4",-21.2834302502433,-38.3571182880138
"CC(=O)Nc1ccc(cc1)N=Nc1cc(C)ccc1O",-7.54258208009946,4.83001976117895
"CNC(=O)ONC(=O)NC",17.0029132584277,10.9422658286065
"O=S1(=O)CCCO1",-5.43162338046894,20.2128514981524
"Nc1nc2c(n1C)ccc1c2cncc1",45.9678630655491,-8.17059856806988
"ClC(C1=C(Cl)C(=O)OC1O)Br",-0.277663032806316,53.3085531824365
"Cc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.1396702182169,-30.5503934674562
"Nc1ccc(cc1)Sc1ccccc1",4.12741849000442,-18.4766943184806
"CC(=O)N(c1ccc2c(c1)cccc2)O",-1.74863577395524,3.08986858502287
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NC",33.8028125516926,29.8482720717134
"[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",23.924478842577,-20.2473535001327
"[O-][N+](=O)c1ccc2c(c1)oc1c2cccc1",19.1694319160441,-22.0367002311165
"CCCCCC(=O)N",-3.74730383053665,16.1521073438576
"Cc1c(NC)ccc2c1nccn2",46.6780973254502,-2.96567982657326
"O=C(c1ccccc1)/C=C/c1ccc(cc1)c1ccccc1",-19.7756300331318,-21.2406473229551
"Clc1cnc2c(c1C)cccc2",18.4941802387479,-33.3929404536358
"O=C(C(F)(F)F)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.0547999895361,28.423994676731
"CS(=O)(=O)OCCCCOS(=O)(=O)C",-6.06907527784559,19.9637118430887
"O=C(NC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]",33.826074757932,29.9279795800443
"CCOC[C@H]1CO1",5.29009362404861,36.8308452198841
"c1cc2ccc3c4c2c(c1)ccc4cc1c3C=C[C@@H]2[C@H]1O2",-1.42243136865312,-51.2290658975731
"Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl",4.46047916533433,-2.73489206434607
"COP(=O)(OC)OC",12.3909519738114,18.2641216182406
"OC1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2",-23.0600298941908,-38.0782439753091
"ClC(C(=O)Nc1snc2c1cc(C)cc2)Cl",57.1572199198106,5.51840804373423
"ClCc1cccc(c1)CCl",-10.1399710647534,-11.9515284175634
"O=C(Nc1snc2c1cccc2)Nc1ccccc1",57.1513760931303,3.95012595320656
"CCC(c1cc(n2nc3c(n2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C",-22.1588314922175,-1.12561422305698
"O1CCOCCOC2CCCCC2OCCOCCOCCOCCOC2C(OCCOCC1)CCCC2",0.680735444727114,36.9392239679028
"C/C=C/c1cc(OC)ccc1OC",-27.1432100081959,-11.3248411887945
"OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O",11.5476747089966,-27.545085337572
"n1ccc2c(c1)cnnc2",31.542361049697,-12.4278739644267
"CC/C=C/C",-6.07787162649084,30.3279872555092
"Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-13.6533733666667,-28.3843659038818
"O=C(C(=C)C)OCCCCCCOC(=O)C(=C)C",4.97979136599293,50.2441793657893
"CC(=O)c1ccc2c(c1)cccc2",-19.3363796984383,-16.0637096508906
"ClCC(=O)c1ccccc1",-19.6233393649428,-15.2872106550618
"[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4c(cc3)[N+](=O)[O-]",24.3694428801853,-20.0012050779122
"O=C/C(=C(\C(=O)O)/Cl)/C(Cl)Cl",-5.01817108324416,42.4137184482326
"Nc1cccc2c1c(O)nnc2O",7.52302914782287,-23.1989592174365
"CCC(=O)Nc1snc2c1cc(C)cc2",57.1453974857534,5.41806781549734
"OCC1OC(C(C1O)O)n1cc(O)c(nc1=O)N",43.1760704269534,17.5369095029455
"Nc1ccc(c(c1)S(=O)(=O)O)/C=C\c1ccc(cc1S(=O)(=O)O)N",5.08563173624726,-36.0356106960313
"COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC",-25.4343497475678,-11.6493808960481
"O=NN(C(=O)Oc1ccccc1OC(C)C)C",-15.6886393213496,-3.78667855141152
"Oc1ccc2c3c1-c1ccccc1-c3ccc2[N+](=O)[O-]",25.4709772984161,-20.9823121105477
"CC1=CC[C@H]2[C@H](C1)[C@@H](CC=C2C)C(C)C",-11.4352984517364,46.8707310313062
"O=NN(c1ccccc1)C",8.22249419449548,-27.8020843502964
"CN(CCNC(=O)c1cccc2c1nc(o2)c1ccccc1)C",10.1888065771878,-34.1707387394445
"CCCC[C@H](COC(=O)c1ccc(c(c1)[N+](=O)[O-])N(C)C)CC",-15.5875901234824,6.22894340118795
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl",14.0025024940875,4.85667379712275
"ClCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",5.19166575658656,13.7157545212425
"c1cc2ccc3c4c2c(c1)ccc4cc1c3occ1",-11.2262379798205,-36.0469357365593
"Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N",4.58085085303688,-20.1661685411129
"COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O",-36.8638328770911,-25.5628537887558
"C[Si](O[Si](C)(C)C)(C)C",18.0517535746776,51.2482933527379
"CCCCCCCCCCCCCCCCCC(=O)N",-3.74566975907903,16.1530849182838
"OC(=O)C1OC(Nc2nc3c(n2C)ccc2c3nc(C)cn2)C(C(C1O)O)O",45.5954760824412,-4.72202243676906
"CC[Si](CC)(Cl)Cl",22.0433478658722,17.8863249811843
"Cc1ccc(cc1)S(=O)(=O)OCc1ccccc1",-15.2516010460308,-20.9036417714746
"[O-][N+](=O)c1cc(O)c(c(c1)[N+](=O)[O-])C",19.0552083744261,-7.43749344218582
"CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C",-8.44503804140602,1.37380030804024
"COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)C=CO3",-42.2103303757075,-25.081446667431
"CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)Cl)N2N1C(=O)c2c(C1=O)cccc2)C)C",-17.7885466722698,33.1071984658332
"O=CN1CCc2c3c1cc1ccccc1c3c(c(c2)OC)OC",-32.0329607667015,-13.5201132832655
"C1CCCCCC2C(CCCC1)O2",-0.217588473503391,37.8120054134011
"OCCc1ccc(cc1)N(C)C",-2.60407917015987,-27.0090572778054
"Oc1c2c(OC3C2CCO3)cc2c1c(=O)c1c(o2)cccc1O",-39.5235854481293,-24.4205391767585
"ClCCN(c1ccc(cc1)OCCCCCNc1c2ccccc2nc2c1cccc2)CC",36.1655354246543,-23.5670580546919
"CC(=O)OCc1c2ccccc2cc2c1c1ccccc1cc2",-15.0435666487252,-45.3073866821418
"OC(=O)c1cc(O)c2c(n1)c(O)ccc2",16.8699313738611,-34.2791127697214
"O=C1CCCN1C",-4.59742089370702,14.9501052265835
"Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",15.230112884934,-8.47958746712782
"N#CC(O)(C)C",-8.63007649421772,27.1074195606957
"CC(C[C@H](N)C)C",8.17503060323123,26.344455917489
"NCCc1c[nH]cn1",44.8439274476509,0.063956180555098
"CN(NC(=O)CCC(=O)O)C",2.14537712476299,6.31280850915847
"Oc1ccc2c(c1)cccc2O",-13.2974499085992,-27.2384442665611
"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",3.01736811878401,-43.5218460292374
"O=CCCN(C(=O)OCC)N=O",18.3802676966796,14.0113879885173
"CCOC(C(=O)C(O)O)C",8.01239097400908,33.7164700603595
"CC(COC(=O)C=C)O",5.26234402745621,54.2984743769603
"OC1C=Cc2c(C1O)cc1c(c2Br)ccc2c1cccc2",0.799597401736009,-52.3028553394123
"Oc1ccc(cc1)Nc1ccc2c(c1)cccc2",4.5296382258902,-23.4600126863298
"COc1ccc(c(c1)N=Nc1c(O)ccc2c1cccc2)OC",-0.914013044911189,-40.0264048232231
"O[C@H]1CCCCCc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O",-34.8590289873403,-9.02538553890922
"[O-][N+](=O)c1cccc2c1c(ccc2)[N+](=O)[O-]",22.4069847679658,-19.5540276062968
"CCC#C[C@H]([C@@]1(CC=C)C(=O)NC(=O)N(C1=O)C)C",18.9839159506369,11.4626959512715
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)C",-20.3450883134286,7.06563004543157
"[O-][N+](=O)c1nc2c(n1C)ccc1c2cccn1",46.5892160986421,-8.81406665513357
"CC(=O)Nc1ccc2-c3c(Cc2c1O)cccc3",-6.79050699895983,1.69150124450611
"CSCCC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl",6.79020584610441,5.82608340400032
"COc1ccc(cc1)C(=C(C#N)CCC(=O)O)c1ccc(cc1)OC",-25.4868193420672,-11.6860878170047
"COc1cc(ccc1OC)CC1CO1",-28.7381801522574,-4.46067112266052
"Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SSc1ccccc1[N+](=O)[O-]",16.4663152361278,-16.9343132153391
"CC(=O)c1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2",-17.3827193242971,-15.3729162731792
"O=C(N1CC(=O)N2[C@H](C1)c1ccccc1CC2)C1CCCCC1",-10.8952390346504,9.80234631323088
"Fc1ccc2-c3c(C(c2c1)C)cc(cc3)F",-20.4084221928354,-30.5435011569677
"Nc1ccc2c(c1)c1ccccc1cc2",5.08240036402072,-21.0701571625063
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)c1ccccc1",-20.3737586085801,7.09583226505822
"c1ccc(cc1)O[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1",-20.1022024003112,-8.40299555531984
"COc1ccc(cc1[N+](=O)[O-])c1oc2ccccc2c(=O)c1[N+](=O)[O-]",-35.8823562046207,-28.3992219925123
"CCCOS(=O)(=O)C",-6.07989305754617,19.9594963437136
"[O-][N+](=O)c1cccc(c1C)N",20.3090156834605,-8.39251586760302
"Nc1cnc2c(c1)cccc2",20.4943123503214,-32.1348120645498
"OC(=O)CCCCC1SCC2C1NC(=O)N2",-0.713817718899414,23.0624267247013
"O=C(c1ccccc1)OOC(C)(C)C",-14.9626882377672,2.24049570796204
"CC(=O)C1(CCNCC1)c1ccccc1",-16.0478479196713,-8.74460379785377
"NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)N",5.19450646130008,8.10539352591301
"O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl",39.4395504010627,13.5545150196892
"CC1CN(C)C2C(C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1",26.0073976877245,0.0190470999153755
"Cn1cnc2c1ccc1c2cccn1",46.9834510192347,-9.10449962489392
"Clc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.2418540571479,-30.5299175648757
"Nc1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]",19.9463394211363,-18.5130242811263
"C=C",21.1593148344165,16.9791156386707
"Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O",4.06819422416383,-33.5217495215861
"OCN1[C@H](O)[C@H](N(C1=O)CO)O",17.3728205495479,9.17738904116565
"[O-][N+](=O)c1cccc(c1)c1ccc(c(c1)[N+](=O)[O-])O",26.3740354031172,-15.2146789616697
"OC(=O)c1c(N)cccc1N",-2.92634329629564,-11.6664876328931
"Oc1ccc2c(c1)c1cc3ccccc3cc1c1c2cccc1",-11.6779579271222,-27.8971234228215
"Cc1ccc(cc1)Br",-11.6133471693571,-15.4080925500325
"CC(CN1CC(OC1=O)C)O",9.47522415258543,44.4115345363771
"CCNS(=O)(=O)c1ccccc1C",-9.51719361432105,-18.9911879877495
"Nc1ccc2c(c1N=Nc1ccccc1)cccc2",3.37163432049894,-30.1220597544633
"Clc1ccc2c(c1)cccn2",17.9564178066451,-31.4666635680211
"CC(=O)O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1",-29.7429192045644,-5.61572189711307
"CCCCOC(=O)C=C",4.73412473264335,53.2474897248474
"CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC",10.7161873623449,4.78382179433414
"Oc1cc(O)c2c(c1)oc(=O)cc2C",-33.6729810091784,-25.815406837564
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C",-41.8337484158465,-11.3917001542221
"[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1",47.2726909723292,13.2084626911499
"O=C1NC(=O)N(C1)/N=C/C=C/c1ccc(o1)[N+](=O)[O-]",32.9381554415633,27.6009169476503
"ONc1ccc(cc1)Sc1ccccc1",-9.51471311551066,-23.4856121000001
"O1CCOCCOCCOCC1",9.37146492070123,34.8535912054689
"BrCc1c2ccccc2cc2c1cccc2",-13.8213936553257,-37.9210355161245
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",23.1338873949015,-20.7324077788248
"C=CC(=O)NCCCN(C)C",-0.652961150402098,13.288390437809
"Nc1cccc2c1c(N)c1c(n2)cccc1",28.0454246990521,-32.5742799479635
"O=Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",22.5447568929664,-21.7244948590623
"Nc1ccc(cc1)[N+](=O)[O-]",16.0673108616917,-11.9677707711966
"COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C",-2.33756771565099,0.504423200120927
"Clc1cccc(c1)Cl",5.0028797837675,-3.64247126967956
"CCc1c2ccccc2cc2c1c1ccccc1cc2",-15.9208293014146,-39.2283503054081
"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",-40.9886244791369,-10.9633921406534
"Nc1ccc(cc1O)c1ccc(c(c1)O)N",1.46779475128886,-16.8580568119332
"CS(=O)(=O)OC1CN(C1)C(c1ccccc1)c1ccccc1",-6.88452243674614,20.292255498481
"NCCS",9.65926731715196,24.8764723980789
"CN(c1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C)C(=O)C",-0.530149397696283,-31.3187609208252
"C[n+]1c2ccccc2nc2c1cccc2",39.3762436106771,-12.2335613267829
"O=NC([N+](=O)[O-])(C)C",26.4088726107548,38.2856621256553
"C1CCCCNC1",5.17917320191032,28.6829928311651
"Cc1cccc(c1)Br",-11.6041152034693,-15.4586880013076
"Clc1ccc(c(c1)Cc1ccccc1)O",4.85828074694394,-0.215894924917598
"COc1ccc(cc1)N",0.462810186689707,-14.7534984792878
"ClCCN(C(=O)N[C@@H](P(=O)(OCC)OCC)C)N=O",23.0112889012615,11.4631870768377
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1[nH]2)[N+](=O)[O-]",31.4563728833523,-21.8410179775122
"OC(=O)[C@H](O)C",3.16912075122819,20.6081334956299
"OC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.5732079525826,-39.3144360566188
"CCCCCCCCCCCCCCCCCC1=NCCN1CCO",3.86639583524312,30.7746383291505
"Nc1cccc(c1)c1ccccc1",4.96671274495003,-20.9474510803376
"ONC(=O)c1ccccc1",-9.13550327210257,-4.09365638202926
"NCCN1CCNCC1",10.3533063895293,28.121795765356
"ClCCN(c1ccc(cc1)C)CCCl",-0.613072345398669,-20.6383123883854
"OC1C=Cc2c(C1O)c1ccccc1c1c2cc2ccccc2c1",1.28619976817858,-51.4688165766183
"COC(=O)c1cc2c([nH]1)c1ncccc1cc2",16.9651888695017,-30.1043861758167
"[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1",27.574578068955,-23.1560835851774
"Clc1cc(Cl)c(c(c1Cl)Cl)Cl",6.54653137657316,-3.17006112525735
"Oc1ccc(cc1)C(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]",33.6658451310932,27.2728351715956
"CC(=O)Nc1ccc(c(c1)N=[N+](c1cc(ccc1C)NC(=O)C)[O-])C",-7.20254110022741,5.50587535591939
"O=C1O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O",-44.7379183545831,7.32336846949098
"O=Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-3.69266919580537,4.71132308653979
"ClCC[N+](CCCl)(C)[O-]",15.3849156715738,35.3721479180696
"Cc1ccc2c(c1)nn[nH]2",41.0307754641267,-15.8390382701149
"ONc1cc(NO)c(c(c1)[N+](=O)[O-])C",19.0363494348833,-11.6090949442347
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)C)cccc2",13.2451551505843,-41.2504762682972
"c1ccc2-c3cc4ccc5c(c4cc3C3C(c2c1)N3)cccc5",-23.5086455430844,-35.0548408292323
"COC(=O)C1OC1c1ccccc1",-15.988744677832,17.3005410537515
"CN(C1CCCCC1)C",13.2223130420034,30.4588853938075
"CC(C(=O)Nc1ccccc1)Br",-5.22797302782106,7.9679759385747
"OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O)c1ccccc1O",-18.0729544585499,1.48825502129911
"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",25.6387105707449,-1.63125524214119
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3",23.2417447033582,-12.6605758666395
"O=C1C(O)CC(N1C)c1cccnc1",15.8322195036837,1.66905248659199
"CC(=O)Nc1ccc(cc1)C(=O)/C=C/c1ccccc1",-6.91180029815726,4.18301485595818
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cccc3",24.0346333545096,-20.2630165778994
"CCCCCCCCC",1.90922053407314,29.5867889329348
"CCN(C(=S)SSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC",5.1256054605959,13.5326251492618
"CC(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OC(=O)C",-8.44158341041057,-11.6234385523113
"Cc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)ccc2c1cccc2",0.50755660583313,-41.8969256692526
"CNCCN(c1ccccn1)Cc1ccc(cc1)OC",10.1148569542028,-25.850664914716
"CCCO/C=C/C=C/C=C/C=C/C=C/CC",0.0125826326220908,45.5468102036828
"[O-][N+](=O)c1nccn1C[C@H](COC)O",41.8984113630934,-2.88344465017266
"CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",-14.7929717476924,4.82057356356229
"CC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",0.283436682058666,45.2758092407068
"CC(=C)C(Cl)C",-11.1869473454068,49.1204018457441
"COc1c(C(=O)O)c(O)nc2c1cccc2",21.0609026455947,-34.1349911707532
"CC(Cc1ccccc1)N",-15.6955677189707,-9.35934482100972
"O=C1CCC(=O)O1",-19.5838549040504,19.4183301966837
"[O-][N+](=Nc1ccccc1)c1ccccc1",-7.63889166843036,-20.9940795253139
"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",-47.6142006632596,-3.55712489563785
"O=C(/C=C/c1ccc(o1)[N+](=O)[O-])NCC(C)(C)C",33.8479544498064,30.0547269293353
"Cc1cccc2c1cccc2",-18.2526576526888,-34.6291661864869
"CCOC(=O)C(CS)N",-15.3248211330215,19.8076349298588
"C1=C[C@H]2[C@@H](O1)Oc1c2cccc1",-41.3851223976582,-26.3557006468968
"ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl",3.67590555684523,-4.79555193307478
"CS(=O)(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",31.740466976558,-34.0074758258842
"NC(=S)N",22.9417709208264,16.4531763106763
"Clc1ccc(c(c1)N)N",5.43215685877763,-8.12539398297563
"COc1c(OC)ccc2c1cc1N(C)CCc3c1c2c1OCOc1c3",-31.9521308922557,-13.5041252478257
"OCCOc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OCCO)OCCO",-37.1181574126776,-25.8762335305358
"O=Nc1ccc(cc1)c1ccccc1",-6.92345922590431,-30.0535236917685
"C=CCN(CC=C)CC=C",-7.37759976676387,29.3842069541803
"ClC(=O)C(Cl)Cl",-4.47944345814701,27.1851048641054
"COc1cc(OC)c2c(c1)oc1c(c2=O)cc(cc1)OC",-37.4280900465928,-24.5854336125464
"CC(=O)c1ccccn1",9.35278034021925,-8.54232957035322
"O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)[N+](=O)[O-]",-20.2546316424523,7.00097033636902
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)N)N=Nc1ccc(cc1)S(=O)(=O)N",-1.11660221351389,-23.9852153161956
"CC(C(=O)OC)CN=N#N",-18.1197433784168,17.9953035319973
"c1ccc2c(c1)ccc1c2cc([C@H]2OC2)c2c1cccc2",-17.9473466612372,-41.0509997554702
"O=NN1CCCCC1",24.3646772644371,27.5003574761547
"CSCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-18.0708011523507,1.48646534887837
"ClCCN(c1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-])CCCl",27.9889910540415,-12.0430256009493
"N#N=NCC1OC(O)C(C(C1O)O)O",8.82210395067656,38.5841729323897
"FC(OC(C(F)(F)F)Cl)F",15.261380305764,25.5920745486427
"Nc1ccc(cc1)S(=O)(=O)O",3.70064572054466,-36.0411687597092
"Clc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",1.66650038194766,0.068944302873803
"CCCCCCCCCc1ccc(cc1)O",-20.9762610548167,0.149324803202969
"O=NN1CCc2c(C1)cc(c(c2)OC)OC",-31.6994747259057,-6.50792533475249
"C/C=C/C(=O)OC1CC2C3(C1(C)C1(C)CC(=O)C(=CC1O2)C)CO3",-21.4852831041251,46.6866049703661
"CC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",27.4771357211312,-18.9709240714781
"OC1CC2(C)C(C(C1O)(C)C(=O)O)CCC1(C2CC=C2C1(C)CCC1(C2CC(C)(C)CC1)C(=O)O)C",-18.9015328563816,39.0668998480133
"COc1ccc2c(c1)c(=O)c1c(o2)cc(cc1O)O",-37.2147568958375,-24.7434447241492
"CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC",-23.9035755251364,-7.94044393235516
"NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",33.7881724292573,29.6534137519777
"OC1CCN(CC1)c1c(F)cc2c3c1CCC(n3cc(c2=O)C(=O)O)C",29.6682750785238,14.0244191941956
"C/C(=C/CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/CC/C=C(\CCC=C(C)C)/C",-9.65984788933494,47.2149005310562
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)C",42.1787165535252,-10.6617011662897
"C/C(=N/O)/CC",3.12062122833969,44.6390602197146
"Nc1nc2c(s1)cccc2",35.0930310584724,-5.42035775543366
"CCCCOO",6.81755411288411,32.1949087503382
"COc1cc(ccc1O)c1nc(c([nH]1)c1ccccc1)c1ccccc1",-26.6085109977568,-14.9166551984109
"Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N",47.4708843808688,10.6202926414014
"c1ccc2c(-c3ccccc3C3C2O3)c1",-23.3427793608649,-41.1785283181766
"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",-23.0094035583696,45.2097857277936
"BrCCOC(=O)C(=O)OCCBr",6.25221113986247,53.8355387842987
"Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3",-40.763793161502,-26.1533090911701
"C[n+]1ccc(cc1)c1ccccc1",14.1781238062509,-38.5095612010531
"Brc1cc(Br)c(c(c1)Br)O",-12.5849009360618,-19.7581377346854
"COC(=O)c1cc(OC)c2c(c1c1c(cc(c3c1OCO3)OC)C(=O)OC)OCO2",-33.3637848466452,-13.5532848976173
"[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1cccc(c1)[N+](=O)[O-])c(n2Cc1ccccc1)C",31.2785450838157,-15.0831188275354
"Cc1cc2c3c4c1cccc4ccc3cc1c2cccc1",-16.6293249413055,-35.4047471204482
"C1CN2CCN1CC2",12.5357210972888,28.4509105093435
"COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O",-27.1790607283431,-9.60912281525885
"Nc1ccc2c(c1)nc(c(n2)C)C",38.0735619271636,-10.0552243103399
"Cl[C@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl",19.9219003736438,45.7907036050467
"O=C(c1cccc(c1)[N+](=O)[O-])/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)[N+](=O)[O-]",42.1769678836846,-30.8080181523728
"Nc1ccc(c(c1)N)N=Nc1ccccc1",-0.646109514494927,-23.990725215599
"OC[C@H](O)C",7.67398697469944,40.4049870063536
"CCC(COC(=O)c1ccccc1C(=O)O)CCCC(=O)O",-14.9593066750619,6.5332150834794
"Cl/C=C(/SCC(C(=O)O)NC(=O)C)\Cl",6.55561755914969,11.392728087496
"C=CC(=O)OCC(C)C",5.01419789809971,54.1335603194954
"CCc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.6725366962761,-12.7608154270594
"Nc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",16.1384490061282,-10.2937942729415
"OC(=O)C(Cl)(Cl)C",3.34828961794359,22.4073127776878
"ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl",-7.53385561335076,-3.46099548079244
"CN(CCOC(c1ccccc1)c1ccccc1)C",-16.02193305116,-13.7896569112403
"C1=Cc2c(C1)ccc1c2ccc2c1cccc2",-4.40292375995565,-48.8193807157402
"CC(=O)OCc1c2ccccc2cc2c1cccc2",-15.0363620193215,-45.3240419091608
"COCCOC(=O)C=C",5.05664259788253,54.6156174591854
"OCc1ccccc1N=Nc1ccc(cc1)N(C)C",-1.23732138675789,-28.4596267724052
"OCC=C",-8.53487587762735,32.6628120313067
"Clc1c(O)cc(c(c1Cl)Cl)Cl",6.62475448424169,-1.86086722659757
"CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl",-4.59012543631111,5.51933993194806
"Nc1ccc(c(c1C)N)N=Nc1ccccc1",-1.53704638573654,-23.0771217473968
"BrCCCCCBr",13.509880886673,41.6993713194647
"CCN",9.47663525832316,27.9341367864736
"OCCCl",14.2020163059032,36.5196899326852
"CCCCCCCCCCCCO",4.28345484574827,31.2220622328266
"O=C1C=Cc2c3c1ccc1c3c(cc2)C(=O)C=C1",-19.3358958295248,-22.3693241247979
"BrC1=C(Br)C(=O)OC1",-0.143359948906984,55.3870030288977
"Clc1cc(Cl)c(c(c1)Cl)N",5.98427979273521,-7.45819878299017
"c1ccc2c(c1)c1c3ccccc3c3c4c1c(c2)ccc4ccc3",-9.46712158793198,-35.9776191077238
"CC(CNCC(C)C)C",10.5441512121526,26.2865934301022
"COc1ccc2c(-c3nccc4c3c(C2=O)c(O)c(c4)OC)c1",-30.3511680571157,-15.5166411601455
"Nc1n[nH]cn1",43.4322647968988,3.66283429172837
"CCOC(=O)CNC(=O)C(Br)C",-14.2469644291604,18.715816998561
"NCCCS(=O)(=O)Nc1ccc(cc1)Nc1c2cc(N=N#N)ccc2nc2c1ccc(c2)N=N#N",32.1940543284709,-33.8140421551918
"ClCc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",21.731284939979,-11.6273768212643
"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",-31.5127857438655,12.6015836383674
"CCCCOC(=O)c1ccccc1N",-13.594850177866,4.31365267324732
"CCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-15.8732942407338,-38.9712345074255
"c1ccc2c(c1)C1=C3OC3=C3C1C(=c1ccccc1=C3)C2",-21.618040288911,-12.6151387410955
"CCCCCOC(=O)C=C",4.72375852507555,53.1729546667963
"CC(OS(=O)(=O)C)C",-6.74329975051718,20.2188515709314
"Cc1c2ccccc2cc2c1c1ccccc1cc2",-15.6844312456815,-37.9564060219573
"O=C1c2ccc3c(c2-c2c1ccc1c2cccc1)cccc3",-26.7767317048879,-24.2597158400214
"OS(=O)(=O)CNc1ccc(cc1)N=Nc1cccnc1",1.57815745906979,-27.6328262477415
"Nc1cc2c(cc1C)nc1c([n+]2c2ccccc2)cc(c(c1)C)N",36.7897457010792,-9.84192072751539
"CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C",6.74847599942747,-17.2970905934579
"COC(=C1C(=NC(=C([C@H]1c1cccc(c1Cl)Cl)C(=O)OC(C)C)COC(=O)N)C)O",27.2856145868453,-7.78166754589276
"BrCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-14.5139157487836,-38.0517759162949
"c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1",-9.53938118582903,-7.88830318768805
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2",21.8655042459469,-16.4826167919529
"Nc1cnc2c(c1C)nc1n2cccc1C",45.5483769379929,-19.1313826806236
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F",13.8097477312042,4.58467175059527
"CCCCCCCCCCCCOC[C@@H]1OC1",4.49500667452524,34.9590371705278
"CN1C2=Nc3c(C2C(c2c1cccc2)C)cccc3",-6.07665253300863,-26.1148368803595
"Cc1cc2ccccc2c2c1c1ccccc1cc2",-16.6392001558891,-35.3627673420905
"Clc1cc(Cl)c(c(c1)S(=O)c1cc(Cl)cc(c1O)Cl)O",7.58938494406894,-0.852490737940015
"O=C1C=C(C(=O)C(=C1)C1=CC(=O)C=C(C1=O)C(C)(C)C)C(C)(C)C",-10.3107019216479,39.1660953266504
"OC(=O)Cc1ccccc1Cl",3.55615316573099,-6.21366223992796
"C=CCCC(C=O)CC",-1.87288966373606,28.5307738911415
"Nc1cnn(c(=O)c1Cl)c1ccccc1",40.4277727727102,-9.20033924327512
"Nc1cnn(c(=O)c1Cl)c1ccccc1",40.4279282163654,-9.19961055699361
"COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C",-46.8885804475405,-5.85260954738751
"c1ccc2c(-c3ccccc3C3C2N3)c1",-23.9748311899737,-34.6692571649309
"c1ccc2c(c1)cc1c3c2[C@H]2O[C@H]2c3cc2c1cccc2",-22.3051908810303,-41.4714743246322
"C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O",-32.8447214512773,-18.1710657377411
"CC(C(=O)NCc1ccc(cc1)Cl)Br",-7.98197508494894,10.9521031554322
"NNC(=O)CNc1ccc2c(c1)cccc2",5.52763201197251,-24.5299421037677
"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",22.4704608691928,-16.4682445241908
"O=C(C1(C)OC1)Nc1ccccc1",-5.2110349486196,8.76116167017665
"Oc1ccnc(n1)O",39.6806925015675,8.29467443737849
"COC(=O)C1O/C(=N\O)/C(=C1Cl)Cl",-18.0800585679703,17.320979680274
"OCC(C(CO)O)NC(=O)C1CC([N+](=O)C1(C)C)(C)C",7.42064482856634,40.2440757427606
"N#N=NCC(Cn1cnc2c1ncnc2N)O",45.3817074796105,13.2678192918959
"ClCCN(c1ccc(cc1)OCC(=O)O)CCCl",5.00440874571187,4.28059516827891
"OC(=O)c1occc(=O)c1O",-26.295270876163,-19.2452280086795
"[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-]",19.9090090006021,-9.599744411009
"CC(=O)Oc1ccc2c(c1)C1(C)OOC1(O2)C",-31.6486646408081,-23.2918980939668
"CCCCCN(C(=O)C(NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC",0.830236183325159,11.8431621446583
"C=CC(=O)c1ccc2c(c1)OCO2",-26.0448354440922,-8.69590959216428
"OCC1(O)C[C@@]23CC1CCC3[C@]1(C(CC2)c2ccoc2CC1)C",-15.5290361428219,37.4276972568508
"COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O",-29.5751883078449,-19.0452864989616
"O/N=C/c1ccncc1",16.1925803699424,-1.37427204709298
"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",-41.506632711396,30.9076788698187
"CCCNCCC",5.22904086604367,28.5946731698336
"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",5.3611599894407,13.4741411298387
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"ClCCN(c1ccc(c2c1cc(o2)[N+](=O)[O-])OC)CCCl",28.0451590803223,-11.9274862367257
"CCCCCCCCON(C(=O)c1ccccc1)OC(=O)C",-21.3362690320951,7.78270299899474
"COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-39.6378192482717,-24.4563365668673
"Nc1ccc(cc1)c1ccc(cc1)N",4.58075377564616,-20.1632203788744
"Cc1ccc(o1)C",-12.5969851845371,14.9257238708408
"CCCCCN(CCCC)N=O",24.7164625482653,28.3232630655925
"ONc1cnc2c(c1C)nc1n2cccc1C",45.5246167244928,-19.13182712679
"C[C@@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)N[C@@H](C(=O)O)Cc1ccccc1",-17.6947659682222,3.22907333745542
"N1C2C1c1cscc1-c1c2csc1",-26.2909046141881,-42.4824203764127
"Clc1ccc(cc1)CC[C@@H]1OC1",-27.9455266804387,-2.61060565983348
"Cc1ccc(c(c1)C(=O)O)/N=C/c1cccc2c1nccc2",17.0223187223863,-27.2394182483397
"CN(c1ccccc1)C",-2.50242960324133,-27.5502633393685
"c1ccc2c(n1)cnnc2",33.3186019498651,-12.9892263167736
"OCC(=O)CO",-10.2107011943383,30.8265580868915
"OC(=O)c1ccc(cc1)C(=O)O",-3.6341272670307,-9.73796123640621
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1o2",19.1768932813662,-22.0091886135313
"CN(c1ccc2c(c1)nc1c(n2)cc(c(c1)N)C)C",36.6669503125318,-9.55791759013042
"COc1cccc2-c3c(C(Cc12)[N+](=O)[O-])ccc1c3OCO1",-35.0173131121239,-4.90506231487308
"O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",10.3216454758205,-13.7944649900379
"CCN(c1ccc(cc1)[N+]#N)CC",4.23000766244508,-26.9872058635363
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C",19.7394157839332,-8.93922531093008
"CCNc1nc(NC(C)C)nc(n1)Cl",42.560702597218,6.71300101649602
"COc1nncc2c1cncc2",31.6494943119862,-12.4282977667162
"OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N",-23.1714902775326,-5.84916675931438
"O=NN(c1cccnc1)C",8.64628957143223,-27.9464605883965
"CC(Nc1ccc(cc1)Nc1ccccc1)C",2.35858865973916,-23.1834419047849
"OC1C=Cc2c(C1O)ccc1c2cc2C(O)C(O)c3c(-c2c1)cccc3",0.789439044722365,-50.6917455341741
"ON1C(C)(C)CC(C1(C)C)C(=O)N",-1.27096532115561,19.2012643639137
"[O-][N+](=O)c1ccc2c(c1)ccc1c2cc(cc1)[N+](=O)[O-]",21.5976359587444,-16.3593106481928
"ClC(C(Cl)(Cl)Cl)COCC(C(Cl)(Cl)Cl)Cl",10.341643406039,34.9435586228425
"O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",-18.7850542445221,-20.8403580446805
"c1cc2ccc3c4c2c(c1)cnc4ccc3",19.5831727619946,-34.0541255900289
"OCc1cc2ccccc2c2c1c1ccccc1cc2",-13.8816751156797,-41.2583627281394
"[O-][N+](=O)c1ccc2c(c1)c(/C=N/OCc1ccccc1)c(n2Cc1cccc(c1)[N+](=O)[O-])C",31.2785564593607,-15.0831190607527
"c1cc(cc(c1)c1ccccc1)c1ccccc1",-8.50064628131161,-35.0491371382467
"NCCNCC",9.88949222669565,28.0180867937775
"Cc1c2ccccc2c(c2c1cccc2)COS(=O)(=O)O",-15.7056090691764,-43.0002520328585
"c1ccc2c(n1)c1c(cc2)CCC2C1O2",11.9774002841845,-50.0398319325802
"CN(CCN(c1ccccc1)Cc1ccccc1)C",5.70090182951564,-27.0124467813307
"CCCCCCCCCCCCCCCCCCO",4.28621526423276,31.2211051252452
"COc1ccc(cc1N)c1oc2ccccc2c(=O)c1N",-35.8907317379837,-28.3668682475993
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c2c(c1)O[C@@H]1[C@H]2C=CO1",-40.5680405584211,-10.2085747132625
"CSCNc1ccccc1C(=O)C",1.22535451009447,-13.1942523001947
"OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O",-37.5641592568905,-26.8612172136919
"Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1",-40.2868808533336,-15.4184935595809
"Oc1ccc(cc1N)S(=O)(=O)C",-0.816530071252002,-9.26066245682317
"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",-24.9483976285444,39.2615142261318
"COc1ccc(cc1)[C@H]1O[C@@H]1C(=O)c1ccccc1",-21.4607153657566,-14.7432809804302
"[O-][N+](=O)c1ccccc1C(F)(F)F",21.8326868919469,-9.82765456039126
"Fc1ccc(c2c1nccc2)F",18.9547370985638,-29.0629421351045
"CCN(CCn1nc2-c3ccc(cc3Sc3c2c1ccc3CO)Cl)CC",5.99229335302277,-12.4793050104583
"[O-][n+]1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",19.2006507406323,-35.6541489709008
"CN1C=CN(C1/C=N/O)CCOCC#C",24.1744406584697,35.0260667443561
"CC(=O)OCc1c2cccc3c2c2c4c1ccc1c4c(cc2cc3)ccc1",-15.0292277022253,-45.3236593601534
"CC(=O)N/N=C/C1=CN(O)c2c(N1O)cccc2",-9.2641530392962,2.76763546361389
"Cl[C@@H]1CN(C[C@H]1Cl)N=O",23.7501750154508,26.7754399046898
"Nc1cccc2c1cccc2N",6.7468442213745,-22.8982181458716
"OCC(C(=O)NNCc1ccc(c(c1O)O)O)N",-24.735014759272,-5.89797059222703
"O=Nc1ccccc1C",-6.20415299120704,-28.5295895456315
"Oc1cccc(c1)/C=N/c1snc2c1cccc2",54.2397085616049,-0.371646353443755
"Cc1ccc(cc1)c1nc2c(o1)cccc2",9.98243281747445,-37.9069141177627
"CNc1ccc2c(c1N)cccn2",22.1161663122513,-29.6003447997958
"ONc1ccc(cc1)[N+](=O)[O-]",17.989090392738,-12.211928397845
"CC(=O)Nc1ccc(cc1)N",-5.26945115404828,4.52281266859757
"Clc1c2ccccc2cc2c1cccc2",-6.62684265129981,-37.9618807977959
"CCCCOC[C@H]1CO1",4.64623588860023,35.0393752413754
"CCN(C(=O)N(c1ccccc1)CC)c1ccccc1",17.6893299952606,5.85978849870066
"Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",-20.563575381602,-2.09178437726219
"O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C",-17.0412842494202,36.0536127683305
"CC[C@H](N)C",8.12856720255864,26.3894088496386
"CCC(c1cccc(c1)OC(=O)N(N=O)C)CC",-15.6495098566633,-4.0318562666189
"CC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)C)N",-2.82603904914732,-12.8203203598412
"Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O",7.29103613058695,-0.807017074615322
"CCCCN(CCC)N=O",24.7561473153473,28.381595083082
"O=Nc1nccn1C",43.4093502327606,-2.78152579764608
"c1cnc2c(c1)C1OC1C=C2",5.34513297889543,-50.1115754458327
"COc1ccc2-c3ccccc3C(=O)c3c2c1ccc3",-27.2926878945312,-24.0483466909209
"CCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CC",13.5552936532108,-17.5886075263482
"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",-23.1585962909949,31.3903110246134
"Nc1ccc2c(c1)oc(=O)cc2C",-32.1219679470607,-26.3258498284027
"CC(=O)N(c1ccc2c3c1ccc1c3c(cc2)ccc1)O",-2.00413641503795,2.91866348001582
"O=C(C1CSC(C(=O)N1)C)NC(C(=O)N1CCCC1C(=O)N)Cc1c[nH]cn1",2.22411061065292,11.6284832999686
"CC(=O)Nc1ccc(cc1)c1ccc(cc1)N",-5.23301706061394,4.56844779528165
"NC(=NC(=N)N)NCCc1ccccc1",-16.706552121548,-10.6872491442305
"Cc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3",-22.7394188658472,-40.2295362568242
"OC1C=Cc2c(C1O)c1cc3ccccc3cc1c1c2cccc1",1.28420109831496,-51.4724730473699
"CCCC[C@H](COC(=O)CCCCCCCCC(=O)OC[C@@H](CCCC)CC)CC",-15.1509451257654,24.9640137437422
"Cc1ccc(c2c1n(C)c1c2cccc1)C",26.2068081326522,-36.8443918373479
"O1C[C@H]1c1ccc(cc1)c1ccccc1",-18.8267724762824,-27.1520428942122
"CC1=C(C)C(=O)C(=C(C1=O)C)C",-8.93940499232069,39.5075039940777
"Cc1ccc(cc1)C",-13.0594573865453,-14.4710059352272
"O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1",7.54659739496793,-10.6748987200262
"ClCc1c2ccc3c(c2cc2c1cccc2)cccc3",-11.98615770767,-39.9199386209495
"COc1cc(ccc1O)C(=O)C",-27.4884005105171,-9.97693839352801
"Cc1ccc(c(c1)O)C",-20.3351597945198,-5.24047090178974
"ClCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-13.1755371503385,-39.4669653067149
"CCc1cc(cc(c1N)CC)c1ccccc1",-5.47964824303012,-19.0767467827517
"CC1=CC2CCCCC2c2c1cccc2",-22.3299956243261,-12.5820554962035
"OC1C2OC2c2c(C1O)ccc1c2cc(C)c2c1cccc2",11.6597716637085,-54.735268875443
"CCCO",4.98482438645404,31.1969118683764
"COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O",-37.4565659401459,-24.9796972017431
"Nc1cccc(c1)[N+](=O)[O-]",16.3644243725725,-11.6158467684417
"Cc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-17.5646885854832,-35.305896739639
"COc1cc(/C=C/C(=O)OC2CCC34C(C2(C)C)CCC2C4(C3)CCC3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O",-28.6267196038629,8.48789029943885
"CC(=O)OC1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4",-22.9005265984938,-38.1578689183583
"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",-31.5121889544129,12.6016727779192
"CCOC(=O)CNC(=O)CCCCSc1[nH]cnc2-c1ncn2",50.0967060142711,10.4123816496688
"CCCCCCCCCCCCCC[C@@H]1OC1",2.25625665813736,35.6864855709117
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])F",15.4602361115875,-14.9232027412458
"[O-][N+](=O)c1cc2c(cc1)ncn2C",32.3352209772706,-17.5292519352333
"O=NN1CC[C@@H]([C@H](C1)Br)Br",24.5362394729168,27.0400701827936
"CCC(=O)Nc1snc2c1cccc2",57.1625905214858,4.46431779423122
"CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC",38.6648410591614,-22.3203911893449
"O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C",-39.630169816497,-9.82405084286152
"ClC(Cl)Cl",22.8911788738733,18.6005887538849
"COc1ccc(cc1)CNC(=O)C(Br)C",-7.78042510412118,10.9432186398245
"CNC1CCc2c(-c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC",-34.5604568700327,-6.85860914414841
"Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",7.43989191769549,-3.54994244639416
"O=NN1CCOC(C1)O",23.4607223545883,25.8862641135656
"O=C1CCC(=O)N1c1ccc(cc1)Cl",2.1955516845389,4.28870243404076
"Clc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4771821582365,6.22332269544728
"O=C1c2cc(ccc2C(=O)c2c1cccc2[N+](=O)[O-])S(=O)(=O)O",-41.9772852756234,-16.7959642501831
"C#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1",-13.7828018983907,-6.44360424295631
"ClCc1c2ccccc2c(c2c1cccc2)CCl",-12.2623478549258,-39.7475279411021
"O=NN1C[C@H](C)N([C@@H](C1)C)N=O",24.5172099838376,25.788329283008
"[O-][N+](=O)c1cccc(c1)C(F)(F)F",22.0020532666504,-10.4583080409081
"OC1COC(C(C1O)O)NCCc1c[nH]c2c1cccc2",17.842024051372,-39.95167048748
"O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@H]1O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O",-29.1182548257566,8.96820155361224
"[O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-]",19.9093588968952,-6.75410359748605
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)O",-3.89580204077321,-36.030893733915
"O[C@@H]1[C@H](O)[C@@H](O)CO[C@H]1N(c1ccc(cc1)[N+](=O)[O-])N=O",24.0990941131746,-4.53272602529014
"OC(=O)C(CC(=O)c1cccc(c1N)O)N",-11.2711391674457,-1.59580080452465
"C=O",20.5633914406217,16.3763516917663
"O=NN1CC[C@H](C1)O",23.0005264391159,28.3143238650822
"Oc1ccccc1c1ccccc1",-14.1603001685586,-27.2644910735258
"Oc1ccccc1c1ccccc1",-14.1593284112933,-27.2646351083285
"CC(=O)C1=C(O)C2N(C1=O)C(C1C2c2c[nH]c3c2c(C1)ccc3)(C)C",15.3302551215273,-37.9363740397107
"[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2c2ccccc2cc1",-8.41291725505053,-44.6703173528474
"c1cc2ccc3c4c2c(c1)ccc4nc1c3cccc1",21.020379305059,-35.5830142220731
"O=C[C@@H](c1c(O)cc2c(c1O)C(=O)c1c(C2=O)cc(cc1O)O)CCOC(=O)C",-40.7998047946943,-10.1023049465145
"COc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7228515981999,-3.54756093494638
"O=C/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C",-7.78491910554545,50.046181491681
"CC(=CCC[C@]([C@H]1CCC=CC1=O)(O)C)C",-10.3125043381408,45.2207105751
"CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)CO)CC",5.99657792978439,-12.4864785466837
"CCOc1ccc2c(c1)sc(n2)N",34.9763364672708,-5.25385210627273
"OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O",-41.9495441650325,-9.69286073378778
"COc1c(Cl)ccc(c1C(=O)O)Cl",6.50893230790184,0.609059852625452
"OC(COc1ccc(cc1C(=O)C)N)CNC(C)(C)C",-35.5375699820435,2.46583171958951
"O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O",-15.4887746848245,0.485714352878889
"OCc1c2ccccc2cc2c1cccc2",-14.993782298186,-41.5381237797435
"CS(=O)(=O)O",9.97621546191915,23.8037777924952
"CCCCCNCCCCC",4.80325080968746,28.6288051875704
"OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F",-8.52165087696514,15.9407338299663
"Nc1ccc2c(c1)c(N)c1c(n2)cccc1",28.051508515273,-32.2349609550568
"[O-][Cl](=O)(=O)=O",20.0809276086547,20.4856036048018
"CC1=CCC(CC1)C(O)(C)C",-11.0064028136432,46.3653734157474
"OC1CC(C)(C)N(C(C1)(C)C)O",-1.25279980625157,19.3512929376381
"COc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.3101719517502,-30.3676560372381
"O[C@@H](c1ccccc1)[C@H](N)C",-15.667965423429,-8.1648299114955
"O=CCC(CCC=C(C)C)C",-9.56529188229771,45.8588277524023
"Cn1cc2c(n1)cc(cc2)[N+](=O)[O-]",30.3825842090874,-17.1627794647181
"Fc1ccc(cc1)C(=O)[C@H]1O[C@@H]1c1ccccc1",-21.3568534403832,-14.7708608328494
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC",-14.7928286124693,4.82087790284315
"C[C@H]1CCCC(=O)CCC/C=C\c2c(C(=O)O1)c(O)cc(c2)O",-35.0218986718863,-9.10607592685307
"Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",2.76795636134507,-38.9675164265404
"[O-][N+](=O)c1cccc2c1snc2",16.1709784327936,-21.6030904628552
"Clc1cc(Sc2cc(Cl)cc(c2O)[N+](=O)[O-])c(c(c1)[N+](=O)[O-])O",11.0933276917103,-5.90284469926229
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",23.9052854126733,-20.3800708993673
"COC(=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.5785821677226,-39.3393654681359
"CCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F",-8.55777610597704,15.9813009807303
"[O-][N+](=O)c1cc2c(o1)cc1c3c2ccc2c3c(cc1)ccc2",21.1863716661775,-23.629884083793
"CCN(N(N=O)O)CC",7.89011625561399,28.6553274285388
"O=Cc1ccc(c(c1)Cl)Cl",1.22904736091972,-3.62901305389986
"COc1ccc2c(c1)ccc1c2cc(o1)[N+](=O)[O-]",20.9766383272775,-23.5806165875824
"O=NN1CCN(CC1)C",22.6982485331774,26.1913327844257
"CNc1ccc(cc1)N=Nc1ccc(cc1)NC",0.584205615183163,-25.0431588040106
"Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",15.8317398406157,-12.0026548890123
"OC(=O)CCCOc1ccc(cc1C)Cl",6.40577108668328,2.53599479436902
"OCCOCC",8.78032369158497,33.9185316628363
"O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br",-11.354457153806,-18.1161675169174
"[O-][N+](=O)c1ccc2c(c1)nc[nH]2",32.2216887880766,-17.7851394762833
"O=Cc1ccccc1[N+](=O)[O-]",10.1985335180537,-13.8233431812904
"Oc1ccc(cc1)C(=O)O",-4.40351805437533,-10.663090553444
"C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12",-22.9041147386519,36.6925598543321
"OC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",11.2951949390713,-14.9869082403882
"Nc1ccc(cc1)NC(=O)c1ccc(cc1)C(=O)O",-2.86408628683647,-10.4940182466224
"C/C(=C\C)/C(=O)OC1CCN2C1C(=CC2)CO",-41.0819009319392,16.2842718716902
"ClC=C(Cl)Cl",-7.52049917197882,34.5478637392208
"N#Cc1cccc2c1cccc2[N+](=O)[O-]",22.1834111289758,-19.9053014974833
"O=C(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@@H]1c1ccccc1",-21.5722373473546,-14.8592690406681
"OCC[N+](C)(C)C",11.5820550275854,36.0310207546999
"OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCC(COc1cccc2c1cccc2)O",47.0311340775094,16.5954329520033
"Cc1cc2c(cc1C)nc1c(c2C)ccc2c1cccc2",22.7916866148658,-38.3413681884711
"O=CC=C(C)C",-4.18178476446224,45.7471650957231
"O=CC=C(Cl)Cl",-3.64307282586005,45.4910587471383
"c1ccc(cc1)c1ccc(cc1)CC1CO1",-29.2124381783315,-2.52467549490507
"CCCCCCCCCCCCCCCC[C@H]1CO1",2.25745646465129,35.6849680510914
"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",5.60378490192732,40.1060087569922
"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",-17.8341662966139,33.1112986165275
"Nc1ccc(c(c1)C(=O)O)O",-4.47235921131391,-11.6694018176134
"c1ccc(cc1)N(c1ccccc1)c1ccccc1",3.2586816658877,-21.2440332343137
"OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(CCC(C(C)C)O)C)C)/C1",-21.5169794384919,34.9063905071556
"Oc1cc(Cl)c(cc1Cl)O",6.68167240061004,-0.700545150932421
"CCC(CO)(CO)CO",1.65932954669166,32.9575607824438
"CC(OC(=O)Cc1ccccc1)C",-23.0076646679522,17.0222943381396
"CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1",9.42333239904329,11.276004823751
"ClC([N+](=O)[O-])Cl",26.3710941513481,38.1746123358692
"CCOC(=O)c1ccccc1N",-12.8649675870174,3.60795998487163
"ClCCNCCCNc1c2ccccc2nc2c1ccc1c2nccc1",37.7140654119351,-24.9896347083465
"COc1cc2oc(c3ccc(cc3)O)c(c(=O)c2cc1OC)O",-36.7366167625865,-25.5461584398091
"CC(=O)Nc1ccccc1C",-6.88603660002278,5.70507643465801
"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",-50.2205112104911,8.1006307090573
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C",32.2124379105569,-34.2830166002117
"O=c1[nH]c(=O)n(cc1F)C1CCCO1",38.8089172269486,16.3928284414222
"N1CC1",10.575778061011,27.9473424855306
"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",-18.0730439583846,28.7783451121004
"Cc1cnc2c(n1)c1ncn(c1cc2)C",45.5877342021414,-4.34323111903952
"OC1C=Cc2c(C1O)c(Cl)c1c(c2)c2ccccc2cc1",1.3597959396404,-52.8155701666272
"c1ccc2c(c1)oc1c2cccc1",7.41266958980304,-30.6441234895327
"ClC(=O)c1ccc(cc1)C",-6.43146318571355,-8.01839180467584
"C1CCCN1",5.32290344547361,28.6516753086278
"CC(=O)Nc1ccc(cc1)c1ccccc1",-5.05789624602443,5.38027880577699
"CC1(OC1)c1ccccc1",-8.77890791143951,-15.9994333727812
"N#N=Nc1nc2c(n1C)ccc1c2cccc1",44.839325252105,-11.7981637261889
"NC(=N)c1ccc2c(c1)[nH]c(c2N)C(=N)N",13.6150234775805,-36.2431239670079
"O=C1Nc2ccc(cc2C(=N[C@@H]1O)c1ccccc1)Cl",7.13007211689158,-10.165497018913
"COc1nsc2c1cccc2N",15.3746147960316,-20.4461924056874
"CC(=O)OCN=[N+](C)[O-]",-17.8231712414552,20.2937813567032
"OC(COc1cccc2c1cccc2)CNC(=O)C",-30.730688417016,2.87041700302372
"Nc1cc2cccc3c2c2c1cccc2cc3",6.28543364841157,-22.2912805800118
"CCCCCON=O",1.56864193152369,27.1982526640427
"CCCCOC(=O)CCC",-15.8640837234668,23.2520492060174
"COc1ccc(cc1C(C)(C)C)O",-21.4370104993637,-2.78905282949487
"[O-][N+](=O)c1cccc2c1cc([N+](=O)[O-])c(c2)[N+](=O)[O-]",22.357143909964,-19.1488691043413
"OCC(CBr)(Br)C",14.8793157486089,39.7971505402015
"C[N+](CC1OC1)(C)C",3.95190507868257,37.5359326830925
"O=C(Nc1ccc(cc1)Cl)OCC12OOC2(C)c2c(O1)cccc2",-31.4759842286653,-22.6358658394144
"CN1CCOCC1",10.8881281673473,31.3680958188924
"Cc1cc(ccc1C)N=Nc1c(O)ccc2c1cccc2",-0.729680021460046,-41.4288429512937
"O=c1ccc2c(o1)c1CCCN3c1c(c2)CCC3",-30.8746930953283,-27.4630472076786
"O=C1C=CC(=O)N1",-1.24638183951521,11.8297643424957
"ClCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-10.7555584387077,-40.8417296343872
"N#C/C(=C\C=C\c1ccccc1)/c1ccc(cc1)Cl",-1.9960305770544,-4.33125152214867
"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",5.31571051236224,-41.1677152076194
"ClCC(=O)CCl",-10.2906247147496,30.2964042790412
"Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O",-41.0080325354101,-17.6228862661588
"CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2",29.022771043857,-28.501808646762
"[O-][N+](=O)c1cc2cccc(c2c2c1cccc2)[N+](=O)[O-]",23.1214670102367,-18.5788206580306
"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",-9.2484792077314,47.4748082353282
"Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O",-0.140474292538208,-6.01288883579813
"Oc1cc(O)cc(c1)O",-22.1179105994625,-9.12440695313994
"Nc1ccc(cc1)S(=O)(=O)Nc1nccs1",30.6985864274223,0.931979657262927
"C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(O)(C)C)(C)C",-33.5818073714832,-29.0266181000561
"Clc1cncc(c1)Cl",12.9435959641306,-0.587507688960538
"CC(C(=O)N(Cc1ccccc1)C)Br",-8.44734527111585,10.2841879852749
"COP(=O)(OC)C",11.4047019313354,19.1219702217469
"CC(=O)C",-11.0333832154025,29.903767776174
"OC[C@H]1O[C@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1",43.9694068511509,18.027464671727
"OCCS",11.0686850239622,33.3177920890252
"[O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.3397124150795,-12.8043550578401
"CC(=O)N(c1ccccc1C)O",-2.17317831534519,3.50282144212461
"OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-11.1529533535285,-31.9779455634482
"N[C@@H](C(=O)OC(C)(C)C)CN=[N+]=[N-]",0.842876771189797,17.5513771191329
"COc1cc(N)ccc1C",-1.83500715303405,-16.1714056523988
"n1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",17.5722060915747,-36.2854670618261
"CCC(=O)OCc1ccccc1[N+](=O)[O-]",24.0001533334877,-8.30350353100783
"Clc1ccccc1NS(=O)(=O)c1cccc2c1nccc2",14.2242072043529,-27.592493793348
"Nc1ccc2c(c1)c(Cl)ns2",16.5901410841792,-21.1725120627035
"OC(COc1nsnc1N1CCOCC1)CNC(C)(C)C",-34.5827475091454,1.19064567804919
"O=Nc1c(nc2n1ccs2)c1ccc(cc1)Cl",35.5788027195981,-18.3246091606375
"OCC12OOC2(CO)Oc2c1cccc2",-31.514253152161,-22.594804776313
"CC[C@H](NC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",33.8415937849114,30.1190648595926
"O=C1c2ccccc2C(=O)c2c1cccc2",-38.9697085322622,-14.8478306730625
"OC(=O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)N(c1ccc(cc1)c1ccccc1)O",-13.0033000883047,-31.508219684165
"COc1c2ccccc2nc2c1cco2",-29.1905543079147,-19.2310213558392
"OC(COc1ccccc1C1=CCCC1)CNC(C)(C)C",-34.4942677588788,2.33423459834392
"C/C=C/CC#N",-7.33202637303657,28.3055820537869
"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",-18.7198415566857,40.1676647252668
"CCBr",14.1637492601983,41.7871027364278
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)O)O",-39.5969750453945,-10.2589817456796
"C[C@H](CBr)O",11.3113624752325,42.952031353371
"OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1cccc(c1)[N+](=O)[O-]",48.0428688362647,15.9963365638253
"COc1nc2c(CBr)cccc2nc1OC",39.8150623775652,-14.4455087739667
"CCCN(CCCCO)N=O",24.0261269807689,28.5769495040809
"Cc1ccc(cc1)[N+]#N",-12.7701351422144,-16.2262588861291
"OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)C(O)C1O)OC3",-21.8914317173004,46.4053507207662
"ClCc1ccccc1[N+](=O)[O-]",21.8069292366176,-9.96772932073173
"COc1cccc2c1C(=O)c1c(O)c3C(O)CC(Cc3c(c1C2=O)O)(O)C(=O)CO",-46.5231133240289,-6.64574485375779
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)Cc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",39.3525992716343,-2.23817728560142
"CN=C=O",-3.01425759248883,36.4131505451926
"OC(=O)CI",3.2894399324948,22.7468223603965
"Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-13.6539978265291,-28.3847910627576
"CCCC",2.14763667310076,29.3051390462128
"CNc1ccc2c(c1C)ncc(n2)C",46.531059067174,-3.14587208317426
"C1CC23C(C1)(O3)C=CC=C2",0.469155740195852,41.3912673126766
"[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.594975040696,-39.3198130846684
"OC1CCC2(C(C1)CCC1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)C",-17.4033220899142,34.8154135695775
"Brc1ccc(cc1)c1ccccc1",-8.45477992022125,-33.2618610057077
"[O-][N+](=O)c1ccc2c(c1)snc2Cl",16.8629872913669,-20.9229385597172
"CN[C@H](Cc1ccccc1)C",-15.7515584056638,-9.23079095405437
"Cc1ccc(cc1)[N+](=O)[O-]",20.015018030506,-10.9073861674795
"CCOCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCOCC)N",-11.4093542878405,3.21582328266535
"COc1cc(N)c(cc1N)[N+](=O)[O-]",12.5998038116196,-9.33837403843098
"Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O",-42.2895333100602,-15.8626196939631
"CC(C#N)O",-8.38758194853061,26.1515861606442
"C=CCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C",27.1400902051622,0.669091843353984
"OC1C(O)c2cccc3c2c2c1cccc2cc3",-20.2061622206076,-40.9011465619023
"NC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/c1ccco1",34.0439650128941,29.6284972949804
"BrCCOC(=O)C(C(C(=O)OCCBr)O)O",-20.7773666452409,23.062193056203
"OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O",7.05417023084314,39.5318303315683
"c1cnc2c(c1)c1c(cc2)CCC2C1O2",12.0149759215878,-50.0421358133338
"BrC(=C)C(=O)C",-9.18054971218235,43.0470254734359
"S(Cc1ccccc1)Cc1ccccc1",-12.4789805667632,-10.8604736616735
"Fc1cnc2c(c1)cc(c1c2cccc1)F",20.2640500403423,-30.2127998923736
"O=C/C=C/C(O)C",-2.72092046224268,46.3363822593716
"Clc1ccc(cc1)CO/N=C/c1c(C)n(c2c1cc(cc2)[N+](=O)[O-])Cc1ccccc1",31.3053027648932,-15.0945247923816
"Oc1cccc2c1c1ccc3c(c1cc2)cccc3",-13.9459204841121,-28.0917932002213
"ClCCN([P@]1(=O)NCCCO1)CCCl",17.0764704440534,32.8027824613273
"CC/C=C/C=C/C=C/C=C/C=O",-1.74555250575363,45.5940381619009
"COc1ccccc1N",0.845611892837577,-15.507892144305
"C[C@H]1CS(=O)(=O)CCN1/N=C/c1ccc(o1)[N+](=O)[O-]",33.7590860761113,27.7540781490311
"Nc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)O",-41.8116295654679,-13.7849058642998
"CCC1(C)CO1",1.62143695704763,38.6170209946906
"CCC(=C)C=O",-5.99656040812323,45.3558537522199
"Oc1ccc(cc1)/C=N/c1snc2c1cc(Cl)cc2Cl",54.0189032585896,-0.391654164005216
"O=C(c1ccccc1N)OC/C=C/c1ccccc1",-12.7115845844294,3.43248790002651
"Cc1ccc2c(n1)cccc2",21.2298638249305,-33.0134417049428
"ClC(Br)Br",16.6797687292497,15.8947133851802
"Cc1ccc2c(c1)cc(cc2)[N+](=O)[O-]",22.0743859689727,-14.5076241368238
"CC1(OC1)c1ccc(cc1)Br",-8.78442305025304,-15.9861434638035
"Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O",-39.1327775125873,-10.195028780573
"CC(NC(C)C)C",8.19173211492251,26.2857976580993
"NC(=N)NC(=O)c1nc(Cl)c(nc1N)N",30.8976360241818,3.21090862034894
"C/C(=C/C)/C#N",-5.84019986036227,32.1214685268421
"Cc1ccc(cc1)Cc1ccccc1",-13.1236125698252,-14.0464709705618
"O=NN(Cc1cccc(c1)Br)C",-12.5332483595535,-4.23006303844722
"CC(=O)N(c1ccc(cc1)Sc1ccccc1)OC(=O)C",-2.88251178235884,3.05628927313134
"CCC[C@H]([C@H](CO)CC)O",3.01760978127796,32.1287134513641
"CNC(=O)N(c1ccccc1)c1ccccc1",18.1218779349611,6.84040144367874
"C1O[C@H]1[C@@H]1CC[C@H]2[C@@H](C1)O2",0.223419807652826,38.1421840140754
"Clc1ccccc1",4.7589778574225,-3.76089100097545
"COc1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1",11.444566583212,-9.94235981087453
"[O-][N+](=O)c1c(C)cccc1C",20.2072155200835,-9.44571407519319
"ClC(=C(SSc1ccccc1[N+](=O)[O-])Cl)Cl",16.4683877149339,-16.9315800379419
"Nc1ccc(cc1C)NOS(=O)(=O)O",2.72400751902628,-13.0314382061652
"OCC1OC(C(C1O)O)n1ccc(nc1=O)N",43.5374967880939,17.705190213564
"CC(COS(=O)(=O)c1ccc(cc1)C)C",-15.5510151237543,-21.0505509352049
"CN(CCNC(=O)c1cccc2c1sc1ccccc1c2=O)C",9.99900313844192,-34.0535033804588
"Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1(O)C=COC1O2)CCC(O)(C)C",-40.0298658458414,-26.8502746734576
"BrCc1ccccc1CBr",-11.4914311566651,-13.6740819334979
"COC(=O)c1ccccc1O",-13.5980986080181,0.696683660205408
"BrCCCCBr",13.6480474069098,41.6248541442366
"c1ccc(cc1)Cn1cncc1",20.3421989795657,4.81708286670563
"CCC12OC2O1",2.19493108327928,29.0131008963387
"OCCc1sc[n+](c1C)Cc1cnc(nc1N)C",24.1845924017137,10.9072499445377
"OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O",41.1672880608344,17.5859403160747
"[O-][N+](=O)c1c2ccccc2c2c(c1C)c1ccccc1cc2",24.8375268732511,-16.782162771163
"CC1CCc2c(C1)occ2C",-24.3692273078154,13.5728198770555
"CN(C1Cc2cccc3c2c(C1)ccc3)C",-20.9829238804335,-36.7254012771182
"COCCOCCOP1(OCCOCCOC)NP(OCCOCCOC)(OCCOCCOC)NP(N1)(OCCOCCOC)OCCOCCOC",8.905712704307,35.7826925254714
"O=Nc1c(CC)cccc1CC",-14.6744115782356,-12.8200435327926
"O=C(c1ccccc1O)Oc1ccccc1",-13.8104134836568,0.354497074640429
"COc1ccc2c(c1)C1CCCCC1C1C2O1",-23.8643884353785,1.16173535157952
"O=C/C=C/C=C/C=C/C=C/[C@@H](CC)O",-2.49281282651242,46.3082788415922
"Nc1ccc2c(c1)cc1c(n2)cccc1",28.1340544236735,-31.0975580377384
"[CH-]1Nc2c(C(=N)[N+]1=O)ncn2C",41.1907982616465,-4.74917557174266
"Fc1cccc2c1nccc2",18.6964053657523,-28.8867816819548
"OC1CC=Cc2c1nccc2",5.20980289921368,-51.3963941770772
"Oc1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]",25.3446234277205,-21.2112421742227
"O=C(Cn1c(=O)sc2c1cccc2)OCc1ccccc1",-15.2368246495427,16.2000162686514
"ON(c1ccccc1)C(=O)C",-1.64585623552854,3.45456325748155
"Clc1c(Cl)c(Cl)c(c2c1cccc2)Cl",-5.89171835992535,-38.5900411594563
"COc1ccc2c(c1)nc(n2C)N",44.1456576148,-7.08885327775778
"CCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1",32.0541809284073,-30.3385030515499
"c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.2339558422145,-30.5581592200902
"O=C1c2ccccc2-c2c1ccc1c2cccc1",-26.7976870596117,-24.2124256314153
"CCCCCCCCCCC",1.90913769762383,29.5868864207164
"OCC1OC(CC1O)n1cc(I)c(nc1=O)N",42.2112294953165,17.5356504425171
"COC(=O)/C(=C(/c1cc(Cl)ccc1Cl)\OP(=O)(OC)OC)/Cl",10.7964205462454,6.98814756608709
"OCC1CC(C(O1)n1cnc2c1ncnc2N)O",46.6759536926607,15.5884420307771
"O=CC1=C(CC(C2=CCC(C2)(C)C)C)C(OC1)O",-16.104701025954,44.0082090107273
"OC[C@@H](CCl)Cl",15.9767343209694,37.19435983385
"CCOC(=O)OC(=O)OCC",-6.84189485556528,16.4630647812204
"NC(=N)c1ccc(cc1)c1cc2c(s1)cc(cc2)C(=N)N",-9.82371889832434,-9.38750451129789
"N#N=NC(c1ccccc1)c1ccccc1",-13.4809514440186,-8.59521279490216
"Cc1cncc(n1)C",44.6790913224037,-0.92867168628299
"CCCCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCCCC",44.1810821653289,-30.3023147902182
"FC[C@H]1CO1",3.89602975079568,37.5094132208083
"OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2-c1cc(Br)c(=O)c2Br)Br)O",-13.3241816124284,-22.4638638407249
"CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F",29.9465360068561,13.1161475885649
"Fc1cccc2c1ccc1c2cccn1",19.2019375012162,-30.4501447368428
"CCCc1cc(O)nc(n1)S",25.5371430020612,15.5481707554461
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3CCCC1",27.6058345180321,-23.1652218789243
"Cc1ccc(c(c1O)C)C",-19.6219953481187,-4.66666275542134
"COc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)OC)c1ccc(cc1C)C",-26.3502686791995,-15.2585685884011
"ClCC1=C(Cl)C(=O)OC1",-0.664517720797351,53.825106769293
"Clc1cc(NC(=O)c2c(O)c(Cl)cc(c2Cl)Cl)c(c(c1)Cl)O",7.62678030984248,-0.986461844658449
"NC(=O)c1cccnc1",17.5460588110905,-0.31651308973109
"O[C@H]1C=Cc2c([C@@H]1O)ccc1c2c(cc2c1CCC2=O)C(F)(F)F",1.44009677403834,-49.2057465873019
"CCCCCCC(OC(=O)C)C/C=C/CCCCCCCC(=O)OC",-17.3470705926289,25.3157462083266
"CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",10.8968388390668,14.1814970047568
"CCCCCCCCBr",13.2816823755726,41.7876663013518
"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",-27.6002267505576,33.8232790928544
"CCOO",7.64913626579269,32.2419527652192
"Cc1ccc2c(c1)cccc2C",-16.8559967068085,-33.8168036627507
"O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccccc1",-18.785260478393,-20.8405250855914
"CC(C(C)(C)C)OP(=O)(F)C",10.4343883158693,46.2289299288264
"CN([C@H](CN1c2ccccc2Sc2c1cccc2)C)C",6.559588278602,-17.5511560365812
"O=C1c2ccccc2-c2c3c1cccc3c(cc2)O",-27.3613004375195,-24.0761646771777
"[O-][N+](=O)c1cccc(c1)/C=N/c1snc2c1cccc2",54.1432720409451,-0.415822384861836
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Oc1ccccc1",-20.3314971824941,7.08695347635917
"FC(C(F)(F)F)(Cl)F",15.2647306134846,24.4694399185765
"Cc1cnc2c(n1)cc(c1c2nc(n1C)N)C",45.4895334616875,-5.59035919640506
"O=C1c2c(-c3c1c1ccccc1cc3)ccc1c2cccc1",-26.2504582538457,-24.2285974286486
"ClCCNCCCNc1c2ccccc2nc2c1cccc2OC",37.866417939139,-24.6907958331659
"C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3",-45.7904664958831,21.5316985503036
"[O-][N+](=O)c1ccc2c(c1)oc(=O)c1c2cccc1",20.2195889215891,-21.8912997970103
"COc1c2oc(=O)ccc2cc2c1occ2",-31.7311459258624,-29.0036160814196
"SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",5.06626845568667,13.6720889394448
"Clc1ccc(c(c1Cl)O)Cl",7.07606661084097,-1.85780397091807
"OS(=O)(=O)Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-11.1419554878672,-31.9275051206621
"O1C[C@@H]1COc1cccc(c1)OC[C@@H]1OC1",-29.2526951458179,2.3835172663785
"Clc1c(S)c(Cl)c(c(c1Cl)Cl)Cl",7.47552750337824,-3.56236158264841
"c1cnc2c(c1)C=C[C@H]1[C@@H]2O1",5.26509861313102,-51.2768819587087
"CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O",-6.01911443784398,-10.5857538691318
"CCP(=O)(OCC)OCC",12.1477926145302,14.1674248567261
"CC(c1ccc(cc1)O)(CC(C)(C)C)C",-22.8437180656883,-1.27787466303789
"Br/C=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC",10.7777841052857,6.86071757462165
"Cc1cc(N)c(cc1C)C",-3.20031635156469,-18.8923419665591
"Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N",-40.6857719146248,-15.3758652426342
"CCCCCCCC[C@H]1CO1",2.25332205226957,35.6858528783112
"O=S1(=O)CCCC1",-2.65938336073506,21.3823252587695
"CCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O",11.4460357219708,-55.2475608228114
"CC(=O)OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-42.1969163231775,-11.2086418568858
"CCc1ccccc1Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)Nc1ccccc1CC",-41.7823648203144,-13.6089189707015
"C1CCC2C(C1)c1ccccc1C1C2O1",-23.7907327117738,1.20288288350147
"COc1cc(OC)c2c(c1)c(OC)c1c(n2)occ1",-29.3407814647139,-19.1169212616364
"Cc1ccc2c(c1)c1c(C)ccc(c1[nH]2)C",26.0564306736251,-36.9520880331278
"Nc1ccc2c(c1N=Nc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O",5.57808092222688,-41.3317192531254
"CN=NO",18.8901930410378,23.6202902562162
"[O-][N+](=O)c1ccc2c(c1)c(cc1c2cccc1[N+](=O)[O-])[N+](=O)[O-]",22.2022948730596,-18.0565520884626
"Nc1ccc(cc1)Cc1ccc(cc1)N",-1.02685897165214,-18.2472917235803
"NCCCCCCN",3.73130720330342,28.2612503100597
"O=Cc1ccc2c3c1ccc1c3c(cc2)ccc1",-10.2222009993518,-33.818438505047
"NC(=S)NCC=C",22.8963125658755,16.3526874374026
"Oc1ccc(c2c1c(=O)c1c(o2)cc2c(c1O)C1C=COC1O2)CCC(O)(C)C",-40.3333096943366,-26.6723578093825
"CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C",-19.5084707313144,-21.0488688398528
"CCOCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-42.2076436964125,-11.3188782319876
"CCO[P@@](=O)(Oc1ccc(c(c1)C)SC)NC(C)C",-13.2850219381009,-1.38785576673562
"OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2O",1.24635289095585,-52.9029251347077
"O=Nc1c(C)n(n(c1=O)c1ccccc1)C",42.1724010111595,-10.6858936783584
"O=C(C1=C(C)OCCS1)Nc1ccccc1",-2.71027758164038,8.31475518045827
"Nc1cccc(c1C)N",-2.85327125804383,-20.5386105512398
"[N-]=[N+]=NCC(C(=O)O)(N)C",2.2477623831831,18.7927208340758
"Cc1c2cc(C)c(cc2c(c2c1cccc2)C)C",-17.4410403023535,-32.2979167639872
"COc1cc(OC)c2c(c1)oc1c(c2=O)c(O)ccc1OC",-37.6044739409141,-24.9153685436688
"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",-15.8627816089125,36.0569667948763
"OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO",-42.2066127411872,-13.8411073265689
"[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4ccc3",24.3982455638202,-13.5612040542446
"O=NN(COC(=O)C)C",-11.4156328037932,23.5685901861949
"COC(=O)/C(=C/c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]",31.7276504458472,28.949271448758
"OC(=O)c1c(C(=O)O)c(Br)c(c(c1Br)Br)Br",-11.3719519131312,-18.1381033044016
"O=C(c1cccc2c1nccc2)OCc1ccccc1",16.0561102559864,-26.7459674794198
"CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",26.9679553043401,-41.6757506795005
"C1=C[C@@H]2[C@H](C=C1)O2",-1.3028606294386,42.9590013811841
"OC(=O)C(CC(=O)c1ccccc1N)N",-11.2638872683626,-1.5631994712717
"Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C",30.6761921080644,0.968374790046672
"c1ccc2c(-c3ccc4c(c3C2)c2ccccc2cc4)c1",-17.3163247191893,-37.8311093012574
"Nc1ccc2c(c1)cccc2",4.96591160325204,-20.9521218143653
"ONc1ccc2c(c1)cccc2",-9.88250986713644,-23.8977165326316
"BrC(C1=C(Cl)C(=O)OC1)Br",-0.796209798507785,53.7817661253391
"COC(=O)c1ccc(cc1)O",-13.3168580544884,1.28673305121372
"Cc1ccc(cc1)N(C(=O)C)O",-1.73842134260198,3.60230874868555
"CCCCNCCCC",4.95708528259251,28.5542378061941
"OCCN(C(=O)OCC)N=O",18.3506880534235,14.0236068017705
"CCCOC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OCCC)N",-11.4674183220616,3.2289324619976
"Oc1ccc2c(c1)cccc2",-11.7949933047727,-27.317576825415
"Brc1c(Br)c(Br)c(c(c1Br)Br)Br",-11.6368073659306,-18.2136312720412
"CN(CCNC(=O)c1ccc2c(c1)nc1c(c2N)cccc1)C",10.7592207837556,-33.8604544388036
"OC(CNC(C)(C)C)COc1ccc(cc1C(=O)C)NC(=O)NC(C)(C)C",-35.7068556968876,2.60415234868141
"CN(C(c1ccccc1)(c1ccccc1)N(C)C)C",-12.558002545021,-12.2463274621516
"Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C",30.6759299894642,0.947077133293438
"Oc1ccc2c(c1)nccc2",17.0404107550366,-31.6996847146706
"OC(=O)C(Oc1ccc(cc1)[C@H]1CCCc2c1cccc2)(C)C",-18.9113630541924,0.263559555549655
"CCCC/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",0.0857092843391623,45.1104333433999
"O=c1c2cccc3c2c2c(c1=O)cccc2cc3",-10.8107824839583,-35.4029503625995
"O=NN(CC(=O)C)C",21.9954652785886,29.883906443758
"Cc1cccc(c1)OP(=O)(Oc1ccccc1)Oc1ccccc1",-17.9492663185794,-5.84378896130864
"[N-]=[N+]=NCCc1ccccc1",-14.8308911945951,-10.9585454272459
"Nc1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]",20.3915478608426,-15.104057908505
"CN(CCNC(=O)c1cccc2c1Oc1ccccc1O2)C",9.8514935475224,-33.5960363355774
"Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1",11.8830443311415,-27.3357748098673
"OCCOc1cc(Cl)c(cc1Cl)Cl",7.62167891639715,2.01718308626364
"O1CC1",9.37146538874109,34.8535941547043
"O=NN(Cc1ccc(cc1)Cl)C",-12.4933134160552,-4.13318287134006
"COP(=S)(OC)OC",12.0401779926219,17.277101958562
"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",-19.58769526953,36.4144685462106
"O=NN(C(=O)[C@@H]1CCCN1C(=O)C)CC(=O)O",5.10271595952823,11.5368794215931
"O=CC1=CC(C)C2C(C=C1C=O)CC(C2)(C)C",-17.9074727580087,44.2302931747717
"Cc1cc2ccccc2c2c1c1ccccc1c(c2)[N+](=O)[O-]",23.9472107056821,-17.6000056508523
"COc1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1",-24.3243947296792,-30.3333192238765
"CC(c1cccc(c1O)C(C)(C)C)(C)C",-20.494384232791,-2.26183034552148
"COc1ccc(ccc1=O)[N+](=O)[O-]",12.4714567722405,-10.7904737612011
"C[C@@H]1O[C@H]1c1ccccc1",-26.318570186494,-6.35582466815992
"c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",48.7900098560908,12.9495677124529
"CC(Cc1ccc(cc1)C(=O)C)C",-19.2445609521308,-16.0606490007246
"CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)c1ccccc1",2.17155036651945,8.78565982738287
"Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(C(=O)C)O",-0.70240836634251,4.04817865510308
"Nc1ccc2-c3c(Cc2c1)cc(cc3)N",-5.57131275275094,-22.6194551429362
"CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC",4.29682882096733,-26.8676104083878
"CCC(=O)N(c1ccc(cc1)c1ccccc1)O",-1.59961146506298,2.46124770459538
"COCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-42.1770309594736,-11.3315270303512
"Nc1cnc2c(c1)c1ccccc1cc2",20.4700377346381,-32.0924060153138
"CNc1ccc(cc1)O",-9.73131447853013,-26.5683024555118
"C/C=C\C=C/C=O",-3.10560311193599,45.9494967533224
"O=C1C=Cc2c(C1=O)cccc2",-22.2139921939367,-24.6339962055765
"OC1C2OC2c2c(C1O)cc1c(c2)c2ccccc2c2c1cccc2",11.2013572028234,-55.2497948597778
"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",2.01208629609217,12.9445120000763
"S=c1scc(s1)c1ccccc1",-7.49153959053789,-35.249744868324
"c1ccccc1",-6.65813775017126,-34.6617430566954
"CC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)C",8.39330449632574,4.38686208849926
"Clc1cc(O)c(c(c1)Cl)Cl",6.74127827172358,-1.39904224170189
"O=NN(N(C(=O)/C(=N\O)/C(=O)C)c1ccccc1)C",-1.84762975725003,8.98504169388782
"CSc1ccc(cc1C)OP(=S)(OC)OC",19.7292395907362,-3.92299502861964
"C=CCOC(=O)c1ccccc1N",-12.8324121884036,3.40831508537815
"COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O",-33.3707182977679,-9.45333882620862
"C=C[C@H]1CCC=CC1",-2.70806169057552,28.2570872115723
"C1CCC2C(C1)c1ccccc1C=C2",-22.4363714610301,-12.5578905074168
"Cc1cc2nc3-c(n(c2cc1C)C)nc(=O)[nH]c3=O",41.7547969905683,12.6646975950041
"NC(=O)CN1C[C@@H](CC1=O)O",-3.55863108690178,14.5709491112602
"OC(=O)CCCC(=O)O",1.09812547071201,23.1003162590827
"C=CCc1ccc(c(c1)OC)O",-28.4946966846374,-7.10006992349544
"Clc1cc2c(c3c1cccc3)ccc1c2cccc1",-6.18785796063402,-38.1741367602402
"CC(C=O)CC",-3.32661460693063,29.7681652389519
"CCOP(=S)(SCSC(C)(C)C)OCC",10.8742699210173,14.1943679976306
"Cc1ccc(cc1C)S(=O)(=O)O",2.92442218518287,-35.5545236627857
"CC(=O)Nc1ccc(cc1)/C=C/C(=O)c1ccccc1",-6.91851527296795,4.18383191348416
"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CO",5.01703111878592,54.3173206260828
"Oc1ccccc1O",-21.0074672297114,-8.2936655878399
"Cl/C=C/CSCC(C(=O)O)N",6.84967694713133,17.5042425160375
"CC(=O)O[C@@H]1Cc2c3c1c(C)ccc3cc1c2ccc2c1cccc2",-22.8808429283845,-38.1648862655386
"Brc1c2ccc3c(c2cc2c1cccc2)cccc3",-8.84033749821723,-34.1614429722181
"Clc1cc([N+](=O)[O-])c(c(c1Cl)Cl)Cl",12.318949098647,-5.46808021504894
"O1CC1COc1ccc(cc1)Cc1ccccc1",-29.0114321227741,2.34375802779278
"O=NN1CCC=CC1",22.5391812572283,30.7601576219128
"O=Nc1ccc(cc1C(C)(C)C)c1ccccc1",-7.01431564797504,-30.3325974582378
"O=N#Cc1cc(C)cc(c1)C#N=O",-13.4393562865146,-15.029005187481
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1",0.702880506145403,-50.7777661729776
"ClCc1c2ccccc2c(c2c1cccc2)Cl",-12.2286900001387,-39.6982990205908
"O=NN(C(=O)N)CCC[C@H](C(=O)O)N",21.3662828937043,10.6378321097823
"O=CN(c1cccc(c1)Cl)O",0.323537801941631,2.62615601308868
"C1COCCOC2CCCCC2OCCOCCOCCOC2C(OCCO1)CCCC2",0.679599014566184,36.9396404494706
"CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C",5.21947894264253,49.9675825391269
"CCCCN(CC(c1ccc(cc1)O)O)N=O",25.2825265155296,28.8195425048631
"CNc1ccc(cc1)N=Nc1ccc(cc1)N(C(=O)C)C",-0.510010428063073,-31.2994958022817
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCC",33.8297345639267,29.9791890524213
"CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C",-14.1704180528078,3.79938431913506
"COc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C",26.9373418089537,-36.8689862586963
"Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C",-1.0171208744231,-28.0364033270587
"CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C",-19.1996430676727,-16.5903426144177
"CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC",-35.7059589490255,2.60430281647012
"Nc1c2CCCCc2nc2c1cccc2",26.1610654485662,-31.3630421500128
"C[n+]1cccc(c1)C(=O)O",17.5718938005378,2.51527541490293
"[O-][N+](=O)c1ccccc1c1ccccc1",22.7010198722335,-19.7678160634681
"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",-22.8887455166253,36.8219332404531
"OCC1OC(CC1O)n1c(O)nc2c1nc(N)nc2O",44.178179602022,15.6218482655763
"N#Cc1cccc2c1nccc2",16.9700886527876,-29.2551725704202
"O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)[N+](=O)[O-]",-18.7025137809106,-20.8194518108689
"ClC(C(=O)C(Cl)(Cl)Cl)Cl",-11.0376746513967,30.7119930311317
"O=NN(C(=O)N)CCC(=O)O",21.2943164471202,10.7348609521408
"OCc1ccc(cc1)OC",-24.1971126596568,-11.649663355593
"Oc1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",-11.6790664263205,-27.8959998224755
"Brc1ccc(cc1)C(=O)/C=C/c1ccccc1",-19.778133533114,-21.0846486745625
"Sc1ccc(cc1)[N+](=O)[O-]",16.5007971351896,-13.2513846146317
"N#Cc1ccc(cc1)/C=C/c1ccc(cc1)N",-1.9698503155365,-14.0110149000626
"COc1ccc(cc1N)[N+](=O)[O-]",12.5538693603307,-9.82137725818166
"O[C@@H]1[C@@H](O)C[C@@](C[C@H]1O)(O)C(=O)O",-29.2054969339266,9.0722077560907
"BrC(=C)C(=O)O",-6.46213752374645,42.8869836445137
"CN1CC(O)c2c3C1Cc1ccccc1-c3c1c(c2)OCO1",-34.6262084940114,-4.81029843652743
"Nc1cc(N)c(cc1N=Nc1cccnc1)C",-2.50428159080976,-23.7749166073563
"CCCCOP(=O)(Oc1ccccc1)OCCCC",-19.6491614697862,2.37181884033192
"OCCC(C)C",5.83753160780648,31.3179485828039
"Nc1ccc(cc1)N=Nc1ccccc1",-0.31000834127714,-24.0486162827304
"OC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3",-27.1183940098836,-24.6789087694095
"Nc1nc(N)c2c(n1)nc[nH]2",47.5729661215092,11.2223586525087
"N#Cc1ccccc1[N+](=O)[O-]",13.4502912946654,-13.8024183425135
"OC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",-4.52900091654819,-11.4055897126007
"OC(=O)/C=C/c1ccccc1[N+](=O)[O-]",8.79276139039016,-13.7275413047107
"Nc1ccc(c2c1cccc2)S(=O)(=O)O",4.03807199874731,-37.2162317009823
"CCOC(=O)OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C",-32.8556207715405,-18.1788113606901
"CCOP(=O)(Oc1noc(c1)c1ccccc1)OCC",12.4316079411062,12.9221615378608
"CCCCON(C(=O)c1ccc(cc1)C)OC(=O)C",-21.3568706235054,7.78602814281449
"C/C=C(/C=O)\Cl",-4.47125277560446,43.8769583679954
"OC(=O)CCC(=O)Nc1ccc(c(c1Cl)Cl)Cl",2.15843437526015,5.5850329515001
"OC(=O)CCC(=O)CC(=O)C",-10.6455161467374,29.3628786663846
"ClC(C1=C(Cl)C(=O)OC1)Cl",-0.882416764176121,53.6347680062604
"O=C(C(=C)C)OCCCCOC(=O)C(=C)C",5.10329949074957,50.0937293191974
"CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC",10.7152539523345,4.79543547236795
"CCN(c1ccc(cc1)C(=C1C=CC(=[N+](CC)CC)C=C1)c1ccccc1)CC",0.460836197847337,-33.9816270711458
"NCCNCCN",10.2411741367581,28.0310344383597
"COc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",1.63707939067782,0.112528388138318
"N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1",-1.01040484778652,-33.8083004426322
"c1ccc2c(c1)[nH]nn2",41.1890164268601,-15.8761801855503
"CC(=O)/C=C\c1ccc2c(c1)OCO2",-26.3535203648954,-8.54073729499167
"O=NN(C(=O)c1n(C)cnc1N(C(=O)OC(C)(C)C)C)C",25.5953576047205,11.1116713090831
"Cc1ccc2c(c1)c1cc3ccccc3cc1cc2",-15.2620167670027,-33.7905631737464
"Fc1ccc(cc1)C(=O)/C=C/c1ccccc1",-19.7814367946602,-21.0950084399533
"O[C@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4",-23.0643289130068,-38.0810768745169
"COC(=O)[C@H]1c2cc3C(=O)c4cccc(c4C(=O)c3c(c2[C@@H](C[C@@]1(O)CC)O)O)O",-47.5846733976159,-3.59012957311405
"C=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",8.10244638000362,-4.23723162142005
"OCCc1ccccc1",-15.4262839213258,-10.5275248585877
"CCC=O",-3.03775670925131,31.0425884150468
"O=C(C1CCC2C(C1)O2)OCC1CCC2C(C1)O2",-14.3209448402486,26.0634470269171
"OC1C=Cc2c(C1O)ccc1c2cc2ccc3c(c2c1)cccc3",0.716844010342343,-50.9189631774773
"ClCC[N+](C)(C)C",13.8743776269465,35.5092625352117
"COC(=O)c1ccccc1NC",-12.6675995361842,2.41184654173658
"CCOc1cccc(c1)[N+](=O)[O-]",13.2534716939163,-10.9231955839371
"FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F",29.6799791934482,13.8312593732824
"CC(COC(=O)C(=C)C)O",5.35356578624672,49.3949164820432
"ONc1ccc2c(n1)n1cccc(c1n2)C",45.4386385726072,-19.1017109499511
"COc1cc(C=O)c(cc1OC)OC",-26.5918934475915,-10.7539282914949
"COc1nsc2c1cccc2OCC1CO1",-30.7287568882749,1.23071362401118
"Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N",28.8213276847792,3.91699662881949
"OC1C=Cc2c(C1O)c1cc3ccc4c(c3cc1cc2)cccc4",1.81509454185518,-52.0642107547416
"Cc1cscc1",10.5045282754823,-23.2866308489965
"CN(C#N)C",24.7072052771332,22.5118995932357
"CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O",38.3971618280586,16.2988573363363
"COC(=O)c1cc2OCOc2c2c1ccc1c2cccc1OC",-33.1824797225141,-13.9129882744774
"CCOC1=CC(=O)C(=CC1=O)NC(=O)C",-3.06512299317768,10.3269372714365
"BrC(C(Br)(Br)Br)Br",21.4991118211827,38.1086129767146
"CNC(=O)Nc1ccccc1",16.642250440358,6.57723405602231
"Cc1cc(C)c(c(c1N)C)N",-4.37067677232733,-19.5364545536233
"CCNc1nc(NC(C)C)nc(n1)O",42.3953448232928,7.06972866698296
"C[C@H](CCl)O",10.8381715167635,40.5720966876269
"Nc1ccc2-c3c4c(-c2c1)cccc4ccc3",5.18711258012842,-21.183147868813
"[O-][N+](=O)CCO",26.5658119378081,37.6288075738167
"COc1ccc(c(c1)O)C(=O)c1ccccc1",-38.1655716882816,-11.4790349778307
"OC(=O)c1ccccc1C(=O)O",-3.81565853189626,-9.45528385829079
"CN(CCCNc1c2ccccc2nc2c1c(ccc2F)[N+](=O)[O-])C",35.2281665197851,-25.204883263138
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCC=C2",25.6417583007302,-23.913028416772
"Nc1sc2c(-c3cccnc3CC2(C)C)n1",13.6733656247494,-30.3710675406907
"CCCC[C@H](COC(=O)C=C)CC",4.70816679941495,53.2072775250826
"Oc1ccccc1/C=N/c1snc2c1cccc2",54.2747037235802,-0.362119325922867
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O",-6.023346688245,1.08751436581857
"Oc1cccc(c1)Nc1ccccc1",3.73389176163314,-23.6757347046526
"CCN(C(=S)SCC(=C)Cl)CC",11.9108860959491,10.5766329275361
"Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O",-14.203279160188,-19.6397976458259
"CCN(C#N)N=O",24.3878548419937,23.7249686429032
"OCOC(C)(C)C",2.65078351520314,39.4513167516463
"BrCC(COP(=O)(OCC(CBr)(Br)C)OCC(CBr)(Br)C)(Br)C",15.0640679833169,39.9876921596626
"CO[C@@]12[C@H]3N[C@H]3CN2C2=C([C@@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N",-7.62293546908719,36.9727107838716
"CCCCCCCC(=O)O",0.219274132770373,24.3068690672834
"Oc1ccc2c(c1)c1c(cc2)ccc2c1ccn2C",-10.5162463411891,-28.4287197918794
"CC(=O)OCc1c2ccccc2c(c2c1ccc1c2cccc1)C",-15.0577219524231,-45.2722944917997
"[O-][N+](=O)c1c(N)cccc1O",15.1346508512999,-9.54724349748406
"c1ccc2c(n1)c1ccc3c(c1cc2)nccc3",17.7655956938086,-29.8576619543521
"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",45.9358849954585,17.2374798528595
"c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3",-9.46710464565868,-35.9773589534445
"O[C@H](COc1cccc(c1C)C)CNC(C)(C)C",-34.0948447045284,2.3754698498157
"O=Cc1cc(OC(=O)C)c2c(c1)N1CC3C(C(C2COC(=O)N)(O1)OC(=O)C)N3C(=O)C",-8.4684511986718,1.15515970088614
"OC1C2OC2c2c(C1O)c1cccnc1cc2",11.4182280461552,-52.501273048814
"CN(c1ccc(cc1)N(C)C)C",-2.60649105297409,-27.6342551027784
"CCCN(c1snc2c1cccc2)C(=O)CCCl",58.2434647001021,3.80421674902172
"ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C",38.5488063245424,-23.2437112271011
"[O-][N+](=O)c1cnc(s1)N",33.0990039497204,-1.34125088373567
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc1c3CCCC1",24.7940546105818,-12.4475263560722
"CCCCCCCCCCCCCCCCCCN",3.65543296953177,28.3585800171924
"[O-][N+](=O)c1cc(N)c(c(c1)S(=O)(=O)O)O",14.5042730553957,-7.81621778707937
"c1ccc2c(c1)cc1c(c2[C@@H]2CO2)ccc2c1cccc2",-17.7075512963503,-40.9904022923169
"Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O",-32.4848265785962,-9.27974054216655
"CCCCCCC=O",-2.33260495198041,30.1670657688057
"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",-36.8692223294414,-5.03618479545002
"ClC(Br)(Cl)Cl",19.1251006960796,18.338583505065
"CC[C@@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl",28.826911402519,3.91978477202231
"Oc1nc2c(C)cccc2nc1O",40.1139715325516,-14.3897712125217
"[O-][N+](=O)c1cccc2c1nc1ccccc1n2",32.3534144521765,-18.4276938075933
"[O-][N+](=O)c1cc(ccc1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",21.1924669057333,-18.4969994085668
"O=NN(Cc1ccc(cc1)Br)C",-12.5265197389252,-4.18735081700213
"CNc1ncnc(c1)Oc1ccc(cc1)N",3.61460951608852,-15.6270645483362
"CC(=O)Nc1ccc(cc1)c1ccc(cc1)NC(=O)C",-5.07438687138147,5.21385708680291
"CC(=O)Nc1ccc(cc1)Oc1ccccc1",-3.95114095643216,4.833432767915
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1[nH]2)[N+](=O)[O-]",31.1899293174927,-21.4808496285462
"COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O",-36.4805317840395,-25.2243827536839
"CC(=O)ON(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)C(=O)C",-3.13462995038538,4.20650703875579
"CCCCCCCCCCCCCCCC(=O)O",0.220417283689626,24.3098226752257
"OC(=O)Cc1ccc(cc1)NC(=O)C",-6.1203388421501,5.13664450893758
"COc1ccccc1O",-26.4002850113328,-10.0137368098832
"Cc1ccc2c(c1)nc1-c3ccccc3C(C(c1c2C)O)O",21.871944110724,-39.942529472921
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1CCCC2)C",27.3590502445833,-43.3420110740207
"O=C1CCCCCCCCCCCCCCO1",-15.3982327739032,23.5038242138512
"OC[C@@H]1O[C@H](CN=[N+](C)[O-])[C@H]([C@@H]([C@H]1O)O)O",6.93520101076298,39.5075035350854
"ClCC=C",-7.35114620439631,32.1278260406741
"NC(C(=O)O)CSC(C(F)F)(F)F",6.79340882030582,18.0149543866999
"C/C=C/c1cccc(c1OC)OC",-27.1159999194628,-11.1112194463236
"[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]",16.6511679223424,-12.6301123940388
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C",-39.9542642054613,-10.5095778331707
"NC(=O)c1ccccc1",-8.1499197780902,-4.2053271233363
"CCCCN(CCCC)CCCC",4.82655329223396,27.5405419387479
"Oc1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-11.6120971420863,-27.6704393345124
"c1ccc2c(c1)nc1-c3cccc4c3c(-c1c2)ccc4",21.818753457724,-36.2734176424227
"CN(CCNC(=O)c1cccc2c1nc1ccccc1n2)C",10.4478437660532,-33.6831204886172
"ClC[C@@]12[C@H](Cl)[C@@H]([C@H]([C@]2(CCl)C(Cl)Cl)CC1(Cl)Cl)Cl",18.5762423493953,37.9313212954145
"Oc1ccc2c(c1)nc([nH]2)N",43.207218860249,-7.18018734687272
"CCC/C=C(\C=O)/CC",-5.79511928111693,45.7306176540187
"Nc1cccc(n1)N",10.1204711569578,-28.1674091385949
"Cc1cc(ccc1N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O)c1ccc(c(c1)C)N=Nc1cc(c2c(c1N)cccc2)S(=O)(=O)O",4.62638954405079,-40.5997737615365
"[O-][N+](=O)c1cc(ccc1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",20.4432258423615,-18.532469696023
"OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1",-21.0085789837971,-11.505508135663
"C/C(=C\C=O)/Cl",-3.60062119386592,45.6300323077143
"CC(=O)NCc1onc(n1)c1ccc(o1)[N+](=O)[O-]",36.8744217840248,27.8615832219981
"[O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)/C=N/OCc1ccccc1[N+](=O)[O-]",32.2201764730252,-15.5609961673652
"Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2Cl",30.3557313170545,0.605902392194425
"[O-][N+](=O)c1cccc2c1n[nH]c2",30.2830833748194,-17.3151898819906
"ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl",39.2523103367715,-24.3285178372627
"[O-][n+]1cnc2c(c1N)ncn2C(c1ccccc1)c1ccccc1",47.2726340779701,13.2083674303086
"CCCCCN",3.65468176865488,28.3571940185622
"CC/C=C/1\OC(=O)c2c1cccc2",-14.0901135772082,2.47165796386709
"CN(CCNC(=O)c1cccc2c1nc(cn2)c1ccccc1)C",10.5772576615649,-33.6375405537943
"COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C",32.0023021750608,-34.29334139742
"CCCCCCCOc1ccccc1NC(=O)OC(CN(CC)CC)C",-24.1603065447392,6.85181001283266
"O=C1C=CC(=N#N)C=C1",-9.92203335587961,38.1602779881484
"OC(=O)c1ccc(c(c1)C)[N+](=O)[O-]",10.8831684648768,-15.7663740437931
"C=CCOC[C@H]1CO1",5.10146506605691,37.4349958648195
"CC[C@H](OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",32.5071689493788,29.8515858176875
"OC1C(O)C2OC2c2c1ccc1c2c2ccccc2cc1",11.0123538128876,-54.5854820523453
"CCCCOCC(=O)O",4.55932380934994,33.3368467983261
"CN([P+](N(C)C)(N(C)C)On1nnc2c1cccc2)C",41.6062907213962,-16.1086937488758
"COc1ccc2c(c1)C1CCCCC1C=C2",-22.6227290893089,-12.5072194532551
"Cc1ccccc1C",-14.6195094094364,-11.5965288557574
"Clc1ccc(c(c1)Cl)Cn1nc(c2c1cccc2)C(=O)O",5.1627819302376,-5.33260353642722
"CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C",-20.54292477471,-2.12288129259546
"CC(=O)C(=C)C",-9.29144564977431,43.2080539256415
"CCOc1ccc(cc1)NC(=O)C[C@H](O)C",-8.62521160391036,6.32208684222725
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1",31.5988078686663,-33.6471801916584
"ICC[C@@H]1OC[C@H](O1)CO",6.00631532424965,38.5303505979252
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1",29.8221533957003,-3.39008200076868
"CC(CCOC(=O)CC(C)C)C",-15.7562835859628,21.9665840571207
"ClCc1ccncc1",15.4278637728325,-0.0555215415603889
"COc1c2C(=O)c3ccccc3C(=O)c2cc(c1CO)O",-42.3376312867858,-11.4928432164955
"Cc1ccc(cc1)COS(=O)(=O)c1ccc(cc1)C",-15.261718832395,-20.9234965973717
"OC(=O)COc1cc(Cl)c(cc1Cl)Cl",7.14684412793265,3.41404460483586
"ClC([N+](=O)[O-])(Cl)Cl",26.3710939130151,38.1746121947805
"Brc1ccc2c(c1)C1OC1C1C2CCCC1",-23.8057996297841,1.21625736162708
"CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CC1CCC3C1(C(CC2)c2ccoc2C=C1)C",-15.0454167042786,25.5714442461099
"O=Cc1ccc(o1)[N+](=O)[O-]",33.7166459515688,28.3220647979444
"OCc1cccc(c1)[N+](=O)[O-]",22.4322750497361,-8.84728875176884
"Oc1ccc(c(c1)C)C",-21.2814853931153,-5.43918199703078
"O=CC1=CCCC2(C1(C=O)C2)C",-16.614162439717,44.4206498550651
"CSc1ccc(cc1)Cl",4.39531191950674,-3.79222682537276
"ONc1ccc(cc1)C(=O)C",-19.0861157140773,-16.2102261102338
"OC(=O)c1cc(O)c(c(c1)O)O",-4.2249517756205,-10.5893183287906
"C=CCN1C2C1c1ccccc1-c1c2cccc1",-24.2553148419125,-32.0894906928516
"Oc1ccc2c(c1O)c(C)c1c(c2)c2ccccc2cc1",-15.7022736109039,-37.309059109183
"CCC(COC(=O)CCCCC(=O)O)CCC(O)C",-14.736096583246,25.3440226656035
"[O-][N+](=O)c1ccc(c(c1)N)N",16.8169481739412,-10.5968155717486
"OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O",-15.5674144397625,-42.8243473749646
"Nc1ccc2c(c1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O",5.1451931801357,-40.9721826423012
"Oc1cccc2c1C(=O)c1c(C2=O)cccc1O",-40.6443928824555,-12.3038327468938
"OCCCCCCCCCCCCCCCCCC(=O)O",0.315299382107727,23.8510496932051
"OC1C=Cc2c(C1O)ccc1c2sc2c1cccc2",2.70559794501453,-52.5380300659501
"CN(c1ccc(cc1)c1ccc(cc1)N(C)C)C",-2.47438148263288,-27.712997616074
"O/N=C(/c1ccc2c(c1)nc([nH]2)NC(=O)OC)\c1ccc(cc1)F",38.2289254328467,0.598956838370944
"COc1c(O)c2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3",-42.4661639474928,-24.9023195798025
"Fc1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4",-9.07627421749656,-38.1214914191374
"N#CC(N=NC(C#N)(C)C)(C)C",-9.26703902748523,25.9651368748043
"C=CC(=O)NCCC[N+](C)(C)C",-0.664830161816813,13.2937465875292
"OC(=O)C[N+](C)(C)C",3.37377584213597,22.4495139304172
"OCCNCCO",10.9759560888759,29.6060138969238
"Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O",-40.6593027628957,-12.061655253601
"Nc1cc([N+](=O)[O-])c(cc1Cl)N",13.2905746669466,-7.15942159001492
"COP(=O)([C@@H](C(Cl)(Cl)Cl)O)OC",11.3094623302535,19.3106926169459
"O=C1OCCN1/N=C/c1ccc(o1)[N+](=O)[O-]",33.5153407428115,27.1824733608299
"Clc1cc2Oc3c(Oc2cc1Cl)cc(c(c3Cl)[N+](=O)[O-])Cl",12.8788396657315,-4.69431132607459
"CCCCOCC=O",4.47810050638409,33.3921472686993
"CCCC[C@H](COC(=O)/C=C/c1ccc(cc1)OC)CC",-27.2388667943362,8.24291806427363
"CS(=O)CCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-18.0672854275215,1.49801663646898
"CCCCOC(=O)c1ccc(cc1)O",-15.6320874092153,4.34132991325147
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1[N+](=O)[O-]",-0.0634130108084182,-52.0456005260503
"O/N=C(/c1ccccc1)\N",-29.5992884272774,-10.5671256192456
"Clc1cc(N)c(c(c1)C(=O)O)Cl",0.990312536216713,-5.92483150911773
"CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC",10.7663211862252,6.73929493317762
"CCOP(=O)(O/C(=C\Cl)/c1ccc(cc1Cl)Cl)OCC",10.7671454646878,6.74006714565518
"Nc1ccc(cc1)N=Nc1cccc(c1N)N",-0.411786253786409,-23.9720679511871
"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",-19.425047756066,30.7907795047504
"OC(=O)C(Oc1ccc(cc1)[C@@H]1CC1(Cl)Cl)(C)C",-18.9026907525493,0.26772314126646
"O=C(c1ccc(cc1)N)OCCCOC(=O)c1ccc(cc1)N",-13.6958675066006,4.72440924332561
"CC(COC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",32.5088031277094,29.7957334511129
"Oc1cnnc(n1)O",39.0135976703873,8.59954182218405
"C=Cc1ccccc1C=C",-8.47878547454456,-8.40429141763011
"Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O",-15.5137787555471,0.333853247676261
"O=C(C(=C)C)OCCOC(=O)C(=C)C",5.52949490472931,49.6857998235765
"CCCCCCCCCCCC(=O)O",0.229649603370572,24.3069612127289
"Nc1ccc(cc1)c1ccccc1C",-4.67498738643973,-21.6939015954084
"OC(=O)C(Br)(Br)Br",3.29727950123137,22.7497056997781
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O",42.1919285126262,-10.6479184695736
"Ic1cc2cccnc2c(c1)C(=O)O",17.2536363463151,-27.2957758279248
"ClC([C@H]1OC1)(Cl)Cl",3.47806526040339,37.0832688914998
"O=S(=O)(N1C2C1c1ccccc1-c1c2cccc1)Cc1ccccc1",-23.2917402334022,-32.8966338390129
"OC1CCCc2c1c([N+](=O)[O-])c1c3c2ccc2c3c(cc1)ccc2",27.7308967033808,-23.2391163430158
"OCc1c(CO)cnc(c1O)C",-7.56588027310927,-17.6064532972526
"CC(CCOS(=O)(=O)C)C",-6.052766331396,19.9377215016741
"BrC(c1ccccc1)C(=O)NCc1ccccc1",-9.38671970589247,11.0587470635646
"ClC(=O)c1c(Cl)cccc1Cl",-0.328983361919027,-3.47573042371678
"O=C1C=C(N)c2c(C1=O)cccc2",-22.2515997096991,-24.2504599055983
"Cc1cc2ccccc2c(c1)[N+](=O)[O-]",24.3622440028493,-16.1138894653429
"COS(=O)(=O)F",-7.21589977122695,18.7352841468672
"Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1",8.43687002205184,0.857834298201533
"OCC1OC(C(C1O)O)n1cnc2c1ncnc2N",46.5961523412898,15.9294659383928
"ClCC(Cl)(Cl)Cl",13.7550171149135,34.3922071728535
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]",29.8079547210157,-3.41480987428229
"CC(=C)C=O",-6.00801896645339,45.2437175030716
"c1ccc2c(c1)cc1c(c2)c2Oc2c2c1cccc2",-9.40448442823869,-34.9263349333009
"Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl",11.0502807321236,-2.26566625979011
"Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl",11.0495509648795,-2.26403463200208
"CC[C@H](c1ccccc1O)C",-19.8544940317625,-6.01148613201476
"c1ccc(cc1)Cc1ccccc1OCC1CO1",-28.9576807792152,2.167862767659
"CC[n+]1c2ccccc2nc2c1cccc2",39.2918572593316,-12.3116611444559
"O=CC1=C2C=C(C)OC=C2[C@H]([C@@](C1=O)(C)O)O",-15.0368734381681,48.4846227155153
"Nc1ccc2c(c1)[n+](C)c1c(c2)cccc1",29.5160811303729,-29.5510204968316
"[O-][N+](=O)c1cccc2c1cccc2[N+](=O)[O-]",22.4194921434264,-19.78692428816
"CC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-38.1366216334973,-12.6025522131434
"Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl",5.31804376833967,-2.00204742421608
"OCC(C(C(C(C1SCC(N1N=O)C(=O)O)O)O)O)O",20.0650478178603,28.7621561121956
"CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC",-2.64156234915254,-9.51045743822677
"[O-][N+](=O)c1cc(ccc1Cl)C(=O)O",11.2543732382388,-7.9589543260428
"Clc1cccc(c1NC1=NCCN1)Cl",-3.99244716076296,-33.7240815999666
"N#CCCC#N",-7.83022571936779,26.136016718233
"OC(=O)CN=N#N",2.05254310035143,17.870621451116
"C=COCC(F)(F)F",15.3581309834987,27.3977721216792
"[O-][N+](=O)c1ccc(cc1)Nc1[nH]cnc2-c1ncn2",49.4613839719966,13.6895628181223
"OC(=O)C[C@@H](C(=O)O)Cl",5.86477750510467,24.0899405130779
"Oc1ccc(cc1)C(=O)/C=C/c1ccccc1",-19.9082393819283,-20.9989818655124
"Clc1ccccn1",13.9247932145857,-1.528858879029
"OC1=C(C2=C(O)C(=C(C(=O)C2=O)C)O)C(=O)C(=O)C(=C1O)C",-8.77977522069349,39.4078122001915
"COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1",-40.7917098708518,-14.8810272561003
"C[C@H](OC(=O)C)CN(C[C@@H](OC(=O)C)C)N=O",-18.7085237260521,20.6173392875021
"Oc1cc2ccc3c4c2c(n1)ccc4ccc3",20.4912969223817,-34.2587465390423
"[O-][N+](=O)c1ccc2c3c1c1CCCCc1c1c3c(cc2)ccc1[N+](=O)[O-]",27.5416801148262,-23.1406305734807
"C[Si](N[Si](C)(C)C)(C)C",16.7429225065293,22.9030650274046
"Cc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1",22.6424791376156,-38.2236478392336
"ClCc1cnc(nc1Cl)Cl",40.5584149270225,5.30953184449854
"COc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.6965296557041,-3.56254200814793
"Oc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-41.2442822470842,-13.7201313671684
"c1ccc(cc1)c1ccccc1",-7.72663250296297,-35.1702915963483
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cc(cc1)[N+](=O)[O-]",14.1057033886786,-11.361202383747
"OC1C(O)c2cc3c(cc2-c2c1cccc2)ccc1c3cccc1",-20.3564297019142,-40.9236737202144
"CCC1=C(O)C(=O)c2c(C1=O)c(O)c(c(c2O)O)O",-34.4639842015871,-11.9170107966701
"N1CCNCC1",10.5757780408707,27.947344541224
"O=C1C=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2",27.1080925756518,-41.7134426693638
"Cc1ccc2c(c1)cccc2[N+](=O)[O-]",24.3227010317477,-15.9322911830575
"O1CCOCCOCCOCCOCC1",9.37142625273276,34.8536263596202
"C=CCc1ccccc1OCC(CNC(C)C)O",-33.387641667909,3.78370424796129
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1",24.4916419426626,-20.1875840361405
"CCOP(=S)(S[C@@H]1OCCO[C@H]1SP(=S)(OCC)OCC)OCC",10.8650620107014,14.1831065234097
"OC/C=C(/CCC=C(C)C)\C",-9.70505188573104,47.2165874378578
"Clc1ccc(c(c1)[N+](=O)[O-])Cl",12.2788810473089,-6.11575283640262
"Nc1cccc2c1-c1ccccc1C2",-5.77479532852569,-23.0137682789585
"OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C",-18.8090932726283,33.9136537010958
"OCCCNP(=O)(N(CCCl)CCCl)O",17.1152103358891,32.8630854657183
"OCC(Cl)(Cl)Cl",12.2086077990707,34.0850259007796
"CCCCNc1snc2c1cccc2",57.8461169651351,1.25767931519047
"O=CNc1ccccc1",-2.6782971071822,7.16393014138533
"CCCCOc1ccc(cc1)/C=N/c1ccc(cc1)CC",-24.4707703337062,4.17803567186864
"CC(C1=CC(=O)C(=CC1=O)C)C",-9.25416131326741,39.3851388876598
"OC1OC(=O)C(=C1Cl)Cl",-0.590629184548618,52.5361226671454
"Fc1ccc2c(c1)cccn2",19.1874593713725,-29.6104523308329
"C=Cc1ccc(cc1)[N+](=O)[O-]",11.2159774347332,-12.8839125511999
"COC(=O)c1occ(c1c1ccccc1)c1ccccc1",-4.29055963809143,-35.9866234707819
"CN=[N+](C)[O-]",17.8813350318139,25.6079498177911
"CCC(=O)OCc1ccc(cc1)[N+](=O)[O-]",24.1050711441258,-8.31494746971998
"CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C",15.9486902562447,-7.21100091468711
"CSCC[C@@H](C(=O)OCC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)N)Cc1cccc(c1)N(CCCl)CCCl",4.07608301511811,7.91634764929195
"O1C2C1c1cscc1-c1c2csc1",-26.0302193901786,-42.5265753953884
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"OC1C=Cc2c(C1O)ccc1c2nccc1",3.51533380015387,-50.6229460121218
"c1ccc2c(c1)cc1c(c2)c2cnccc2cc1",17.7916848486111,-36.3018251183113
"Oc1cccc2c1C(=O)c1c(C2)cccc1O",-38.2578114027314,-12.6907664138191
"Nc1cccc2c1c(N)ccc2",6.49851174468091,-22.7604679286401
"CC(=O)c1cccn1[N+](=O)[O-]",9.42558783252869,-8.9247784682991
"SCc1ccccc1",-12.5029759775492,-10.8987512974464
"Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1N)[N+](=O)[O-]",19.8805201574621,-18.6719979881312
"Brc1cc2c(c(c1O)Br)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1Br)O)Br",-14.2205491607008,-19.6411768380112
"CC(=O)Nc1ccc(cc1)C",-6.30811870224503,5.40236178735157
"Nc1ncnc2c1ncn2C(c1ccccc1)c1ccccc1",47.2423451814549,13.2524904722157
"Br/C=C/c1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O",41.3314563656474,17.0543798999857
"N#Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4488538307573,6.18292809414908
"OCC1C=CC(C1)n1cnc2c1nc(N)nc2O",44.4207597827121,15.0932566875429
"COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C",-13.0879219016881,0.757497518522565
"C=CC(=O)OC(C)(C)C",4.4271806910398,54.4942946927566
"Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)NC1CCCCC1",-42.1286242907043,-15.8508765822676
"CCCC[C@@H]1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1",-7.92976154528955,14.2507156845968
"BrC[C@H]([C@@H]([C@@H]([C@H](CBr)O)O)O)O",11.6914061374944,42.9046273803295
"CCc1nc2c(nc1CC)ccc(c2C)NC",46.7344107460183,-2.95943434063909
"O=C(C(Br)(C)C)NCc1ccccc1",-9.37916511976112,11.0504236956984
"COP(=O)OC",12.0727315607914,18.1085309929791
"NC(=O)NO",18.969770967619,9.25258131277144
"CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C",-14.8240180256751,4.63319447934449
"[O-][N+](=O)c1n(C)cnc1c1ccccc1",36.550090506726,-16.3291224144194
"CNc1ccc2c(c1)c1cc(O)ccc1cc2",-10.4175979826827,-27.0410279045154
"BrCC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",27.4774586762446,-18.9697987899692
"CCN(c1ccc2c(c1)oc(=O)cc2C)CC",-31.9254710914843,-26.3748830119835
"Clc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7568917569031,-3.40094937946395
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O",-40.9433373100868,-11.9835912259829
"Oc1cc(Cl)cc(c1)Cl",6.3148139881346,-1.29143996684935
"ClCc1c2ccccc2cc2c1cccc2",-12.0785089001709,-39.8468202193682
"CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)(C)O",-12.1921594601201,47.973588548595
"CCCCBr",13.3522189571152,41.7693521301059
"Cc1cc(C)c(cc1C)C",-14.3073922551658,-14.3982549824776
"Nc1cc(N)c(c(c1)[N+](=O)[O-])c1ccccc1",20.2958728449949,-19.608440358408
"CCc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7649648201988,-3.36079722551546
"COc1ccc(cc1)[Se]c1ccc(cc1)OC",-24.8031199122749,-12.0659379954382
"c1cc2[C@@H]3N[C@@H]3c3c2c(c1)ccc3",-24.1395915745795,-35.0414729482891
"O=C1c2cc(ccc2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",18.1745295034396,-18.0819457101157
"CCOC(=O)COc1ccc2c(c1)oc(cc2=O)c1ccccc1",-36.1619198024379,-24.8525259694564
"Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)Cn1cncc1",20.9923749726823,4.63875714741648
"c1cccs1",10.5289448517583,-23.2668265043322
"CC(F)(F)F",15.1993789643927,26.2621606666073
"CCCCOB(OCCCC)OCCCC",4.64059346788685,31.892655400883
"O=C1CCCCCCCCCCCC(=O)OCCO1",-15.133371569124,23.6569081066091
"[O-][N+](=O)NC(=N)N(N=O)CCC",26.8894248866268,23.1508175893059
"OC=O",16.5553269798768,18.7817120294265
"OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O",-29.0524912669818,3.9320689777171
"Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl",4.95249521683728,-0.209727530292547
"CBr",17.3446849947599,16.2234266232861
"OCCCC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21",-25.6011547531356,17.0699470774845
"ClCCCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O",41.1976003179433,17.6414657228326
"CCCC=O",-2.68380395983444,30.6526626831681
"CCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCC",44.181011001012,-30.3023105277547
"Cc1ccc2c(c1)ccc(c2)[N+](=O)[O-]",22.0753139922676,-14.5084064620159
"[O-][n+]1ccc(cc1)[N+](=O)[O-]",17.3319892439653,-12.1177051910456
"ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl",-4.00077456563796,43.4656227851056
"n1ccc2c(c1)cc1c(c2)c2ccccc2cc1",17.5714861188824,-36.2850644649002
"ClNc1ccc2-c3c(Cc2c1)cccc3",-6.01200075855538,-23.0261285586088
"[O-][N+](=O)c1cnc2c(c1)nc1n2cccc1",45.1123142146263,-19.3563184487582
"Cc1ccc(c2c1c1ccccc1[nH]2)C",26.1018895360525,-36.9374615195336
"Cc1cc2ncccc2c2c1n(C)cn2",47.2896001660174,-9.15700747557224
"C/C=C\1/C[C@H](C)[C@@](O)(CO)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3",-42.3318931208395,21.3202097819227
"CC(CNc1snc2c1cccc2)C",57.8372875170141,1.25454879678791
"[O-][N+](=O)c1ccc2c(-c3ccccc3C2=O)c1",18.1374474324051,-18.0170260737686
"Nc1ccc2-c3c(Cc2c1)cccc3",-5.71652580657198,-22.8501200162063
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)cn[nH]2)C",0.331226819954013,-29.7617530035712
"BrCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-13.6840117106578,-37.7697184290416
"[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C#N",31.7729624177694,29.1203387246538
"Cc1cc(C)c2c(c1)ccc1c2cccc1",-16.3136754142481,-34.5866621427444
"OC(=O)c1ccc(cc1N)[N+](=O)[O-]",11.3411522888257,-14.9287949171805
"CC(C(O)C)O",9.01902729085074,42.8194686958654
"CCC1(OCCc2c1[nH]c1c2cccc1C)CC(=O)O",17.4273574635275,-45.5586329993855
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O)N=Nc1ccc(cc1)S(=O)(=O)O",2.91455666623149,-41.8121796263007
"[O-][N+]1(C)CCC(=CC1)c1ccccc1",-17.7662396083161,-12.5712663703583
"CC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)C",-5.39532285731251,5.86785940515854
"COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@H]4C[C@H]4[C@H]3[C@@H](CC1=O)OCC=C4C2",-31.6363903813761,-4.38968460318752
"CNc1c(C)cc2c(c1N)cccn2",22.1653210630955,-29.5523422785525
"COc1nncc2c1cccc2",25.114277246011,-26.942544693695
"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",-48.9409975699473,1.45607404944496
"Clc1ccc(c(c1)C(=O)O)O",0.776990228525246,-6.05158475248508
"O=NN1C[C@H](C)C(=O)NC1=O",20.0006442052992,11.4932636245867
"ClCc1cc2c3ccccc3cc3c2c2c1cccc2cc3",-11.2670144833865,-40.5428952478588
"CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C",-16.2516558410777,-30.9235732714908
"COc1ccc(cc1)[N+](=O)[O-]",12.6064851423827,-10.9446199239052
"c1cc2C=Cc3c2c(c1)cc1c3ccc2c1C=C[C@@H]1[C@H]2O1",-0.865913655012152,-49.7977956313334
"O=C1CCCc2c1ccc1c2ccc2c1cccc2",-29.0494402659892,-37.7212975644322
"Nc1cccc(c1)N",2.68828227713704,-19.4171721786695
"O=NN1CCN(CC1)N=O",23.3426252384625,26.7219374733892
"C[N+](Cc1ccccc1)(C)C",-11.9667020793148,-9.07184710539581
"O=C=Nc1cccc2c1cccc2N=C=O",-5.19370098093537,-31.8989874845867
"CCCCCCCCCCCCS",1.49544103102596,29.378309631962
"COc1cccc2c1cc1NC(=O)c3c1c2c1OCOc1c3",-32.7653347647321,-14.1009973045459
"S1CCSCC1",9.49950886254913,18.7697434997545
"O=C([C@@H]1OC1(C(=O)N)C(=O)N)c1ccccc1",-20.5336002903442,-15.0543161181318
"CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C",27.4406563109924,-0.478373597232265
"Nc1ccc(cc1C)Cc1ccc(c(c1)C)N",-2.53048327606889,-19.2976808041253
"O=CC(Cl)(Cl)Cl",-3.63475647639297,31.4193475531705
"CCCCCC/C=C\CCCCCCOC(=O)C",-16.4717762607133,23.1234093311883
"Oc1ccc2c(c1)cccc2S(=O)(=O)O",3.21088841257814,-38.3554709518743
"CC1CCCC(=O)CCCCCc2c(C(=O)O1)c(O)cc(c2)O",-34.8730700975474,-9.02784345848722
"CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O",-23.8049629324867,-7.9519574162693
"CCN(c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-])CC",13.6466093288844,-17.6646271144463
"Nc1ccc2c(c1)cccn2",21.0093745012915,-29.0391011633621
"OC(=S)c1ccccc1",-9.19989982450434,-8.2242310942393
"CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC",13.0001157231777,12.9450953947967
"COC(CCOC(=O)C)C",-17.4227647975077,21.4839571981265
"OCC(C(C(C(C(=O)O)O)O)O)O",7.37406852918911,38.864727502061
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)O)cccc2",13.2932629918332,-41.2071002091196
"OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]",9.86923862127538,-11.5340119227175
"O=c1[nH]c(=O)[nH]c(=O)[nH]1",40.0816260858772,13.232341363343
"Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",1.75120351472295,-40.6548928069347
"CCCCCC(=O)OC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)C(=O)C",-23.0317373756102,37.1324818001934
"O=NN1CCC[C@@H](C1)O",23.2171354711891,28.4351354102266
"ClCC(=O)c1ccc(cc1Cl)Cl",1.10601573555212,-4.24022824625482
"[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",49.0366259120675,13.3213065778051
"[O-][N+](=O)c1ccc(cc1)CNc1[nH]cnc2-c1ncn2",49.0366839970919,13.3214467060231
"Nc1ccc2c3c1-c1ccccc1-c3ccc2",6.99869070744713,-22.181932652396
"CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)COC(=O)C",-2.63694397988551,-29.967784864777
"BrCC(C(OP(=O)(OC(C(CBr)Br)C)OC(C(CBr)Br)C)C)Br",16.2010344188188,41.6939953095014
"O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2)cccc3",1.77381997688364,-52.1988785883478
"O(CC1CCC2C(C1)O2)CC1CCC2C(C1)O2",0.131269438030876,38.1446502033656
"ON1c2ccccc2C(=O)C1(C)c1ccccc1",-22.2466957130745,-17.3175332231971
"c1ccc2c(c1)ccc1c2cc2c(c1)ccc1c2cccc1",-8.90420730296014,-35.4561721108748
"COc1cc(OC)c2c(c1)OC1C2C=CO1",-41.6924460395899,-26.0305348583542
"BrCC(Br)(Br)Br",14.2198757833469,41.8411391867483
"C[n+]1cccc2c1C=C[C@@H]1[C@H]2O1",5.47160296452126,-50.0654744315093
"CNN=NC",20.0054737445683,22.7233281933208
"N#N=Nc1nc2c(n1C)c(C)cc1c2cccn1",47.0225004007177,-9.73025318961105
"COC(=O)C1=C(C)N=C(C(=C(OCCc2ccc(cc2)N2CCN(CC2)C(c2ccccc2)c2ccccc2)O)C1c1cccc(c1)[N+](=O)[O-])C",27.1076254752354,-8.38938348116131
"OC1C=Cc2c(C1O)ccc1c2cc2ccccc2c1Cl",0.723492507884817,-50.6469901173529
"O=c1c2cc3ccccc3c3c2c2c(c1=O)cccc2cc3",-10.6152808942657,-35.5168023880569
"Cc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",21.2245364404343,-37.6177585061689
"CN(C(=S)N(C)C)C",14.12172415223,9.81227390203516
"CCCCCCCCCCCCCCN(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)C",-8.59950345411298,-22.3132765372182
"C=C=O",17.3647335393101,21.9761754920867
"OC1C2OC2c2c(C1O)ccc1c2ccc[n+]1[O-]",11.5170302198552,-52.7590420811911
"C=Cc1ccccc1Cl",-0.3709213760735,-4.24163640229213
"BrCc1cc2cccc3-c4c(-c(c1)c23)cccc4",-12.8424003424693,-36.8830642994748
"ClCCc1cn(C2CC(C(O2)CO)O)c(=O)nc1N",42.0046152852088,17.7750135323197
"NC(=S(=O)=O)N",14.9369347213677,16.8610925709539
"Fc1cnc2c(c1)ccc1c2cc(F)cn1",20.4260217430572,-30.3983869412507
"O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOC(=O)c1ccccc1)/C)Cc1cnc(nc1N)C",-13.1435319319039,6.45992715096757
"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",-31.5134995834203,12.6024230218054
"Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",16.7909990144815,-11.1128172503853
"O=C1C=CC(=O)c2c1c(O)c(c(c2O)Cl)Cl",-23.0699722285063,-21.7561604892731
"OCCOCCOC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C",-19.5688426492496,36.3844536035046
"O=CN(c1ccc(cc1)Oc1ccc(cc1)NC(=O)C)O",-3.18607310698951,4.49443711859825
"Brc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7897012940035,-3.41146603672041
"Fc1cnc2c(c1)cccc2",20.584034954591,-30.6052265470081
"[O-][N+](=O)c1c(C)cccc1C(=O)O",10.824960790409,-15.9649460705657
"O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1",-27.146488086983,9.21865766504949
"CCOP(=S)(OP(=S)(OCC)OCC)OCC",13.0328921917666,14.3906289679596
"O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N",9.25268694019653,-6.98306605166323
"O[C@H]1[C@H](O)c2nc3ccc4c(c3cc2-c2c1cccc2)cccc4",-20.9240367963935,-42.8191609741572
"CC(CN(CC(C)C)CC(C)C)C",10.5813941194107,26.2406167113898
"[O-][N+](=O)c1c2[nH]c3c(c2cc(c1O)[N+](=O)[O-])cccc3",32.1155907808724,-22.0209691453465
"BrCc1ccc(cc1)Br",-11.2901172253746,-14.3524007638679
"O=Cc1c(Cl)cccc1Cl",0.797103510286972,-3.63690023601217
"CNc1nc2c(n1C)ccc1c2cccn1",46.6462890998169,-8.80006841172867
"ClCC1(C(Cl)Cl)C2C(C(C1(C(Cl)Cl)C(C2Cl)Cl)Cl)Cl",18.5488464049414,37.899448662391
"NCCN",10.0362577302529,27.8782857345277
"Nc1sc2c(n1)C1CCCNC1CC2",28.6336829358861,9.36823362226451
"O[C@@H]([C@@H](C(=O)O)O)C(=O)O",3.1625370087213,20.7503796168824
"OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O",-37.9349559070489,-25.9269459220435
"c1scc(n1)c1nc2c([nH]1)cccc2",41.6345984433926,-12.1232422720237
"c1scc(n1)c1nc2c([nH]1)cccc2",41.6336357718288,-12.1218544292866
"CCCCOc1ccc(cc1)CC(=O)NO",-24.3539417881887,5.11208853491941
"[O-][N+](=O)c1nc2c([nH]1)cccc2",43.145447503596,-8.71050187538398
"Nc1ccc2c(n1)n1cccc(c1n2)C",45.2647073453382,-19.105071832563
"Nc1ccc(c(c1)[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])N",19.8740289247137,-18.8069704696794
"[O-][N+](=O)c1ccc2c(c1)cc(c1c2cc(cc1)[N+](=O)[O-])[N+](=O)[O-]",22.0158661037217,-17.805683631969
"NC(=O)c1cccc(c1)[N+](=O)[O-]",9.71740805308548,-11.4936296764629
"Cc1ccc2c(c1)ccc(=O)o2",-31.3087920161952,-28.9784441028172
"OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C",-20.5140466685774,36.9001991208932
"ONc1ccccc1",-9.52668734725154,-23.5008734141602
"[O-][N+](=O)c1ccc2c(c1)c1cc([N+](=O)[O-])c(c(c1[nH]2)[N+](=O)[O-])O",32.0017787944378,-21.7426010546611
"ONc1ccc(cc1)C",-10.443185547105,-22.1990390017841
"COc1ccccc1[N+](=O)[O-]",12.2335377705087,-10.2120317662053
"Oc1nncc2c1cccc2",25.0929813935173,-26.9614451059941
"Cc1cc(C)c(c(c1)C)N",-4.38071871625724,-19.4293586404379
"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",-10.8679095917088,39.538509782846
"[O-][N+](=O)c1ccc(o1)/C=N/n1c(=O)cc(cc1c1ccccc1)c1ccccc1",34.4832655602886,26.9926930782133
"O=C1COC(=C1O)C",-10.3117130490716,41.9581309424806
"[O-][N+](=O)[C@@H](CC)Cl",25.998588567541,37.3741584706869
"COC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)OC)N",-11.5431671935979,3.08625729411741
"[O-][N+](=O)c1ccc(o1)CNCCO",35.7784428439128,29.9902669958731
"COc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O",31.5741313960616,-8.52915935159068
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O",15.319912413979,-7.81450505825809
"Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O",-32.4710914094036,-9.23513564238822
"COc1cc(CCC(=O)C)ccc1O",-27.9612131797291,-5.53809070199452
"CN[C@@H]([C@H](c1ccccc1)O)C",-15.7367231540435,-8.21681990016731
"NCCc1ccc(c(c1)O)O",-23.0397259293721,-4.45832516997879
"CCCC/C=C/C=O",-2.16993244842272,45.5953745928539
"COC(=O)c1cccc2c1c(=O)c1c(o2)c2c(cc1OC)O[C@H]1[C@H]2C=CO1",-41.0282438725811,-25.9516998546334
"CC1=CC(O)C2CC1C2(C)C",-13.2974508096749,45.4557661884172
"ICCc1ccc(cc1)OCc1ccccc1",-17.3706812703895,-9.73627548763371
"CCOC(=O)c1[nH]c2c(c1/N=C/c1cc(OC)c(c(c1)OC)OC)cccc2",13.2371038894864,-41.2635837853072
"O=C1N[C@H](Nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]",9.35625302019436,-11.0190677650852
"C=CC(=O)N1CCN(CC1)c1ccccc1",-1.2707200542995,13.7754554067583
"CC(=O)c1ccc(s1)[N+](=O)[O-]",32.1961631282956,-2.72276186144522
"n1ccncc1",43.5512271114183,-0.595231948953169
"CC1c2ccccc2-c2c1cccc2",-19.8382380595893,-31.2399246990248
"CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C",-13.0568861404414,-19.500527786013
"COC=C",15.3959990997728,27.5942894201433
"OC1C(OC(C(C1O)O)COC1OCC(C(C1O)O)O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1",-43.1609593912449,-9.77735679584211
"ClC(C(=O)O)Cl",3.23255245419114,22.7662173107246
"O=C1c2ccccc2-c2c3c1cccc3ccc2",-26.7977049051383,-24.2123763752061
"BrC(C(Br)C)COP(=O)(OCC(C(Br)C)Br)OCC(C(Br)C)Br",16.0371197768937,41.2755567348358
"CCOCN(c1c(C)cccc1CC)C(=O)CCl",-12.1095502399452,8.92469787486022
"[O-][N+](=O)c1ccccc1S(=O)(=O)O",17.6990236400216,-15.1878978570167
"CCCCCCC(=O)OCC",-15.5417204921137,24.192682516709
"CC(OC(Cl)(C)C)(Cl)C",16.0735584693726,19.7907434107291
"CCOc1ccc(cc1)N=[N+](c1ccc(cc1)OCC)[O-]",-7.65029188306517,-20.7536658085764
"Oc1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",20.5045818369384,-35.4557031139569
"O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-]",-41.9729484500574,-16.7904200884119
"CC(=C)C(=O)OC[C@H]1CO1",5.33752633844822,49.5606522551692
"Cc1ccc2c(c1)C1C(=N2)N(C)c2c(C1C)cccc2",-6.09503837107187,-26.0554039265197
"[O-][N+](=O)c1ccc(o1)/C=N/N1CC(NC1=O)C",33.5030915323671,27.0951053694589
"COC(=O)C(NC(=O)C)CSCC(c1ccccc1)Br",-17.4950949204146,15.8004791204332
"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",4.15819698452632,-42.6997325453892
"ClCC(=O)c1ccc(cc1)NC(=O)C",-5.36851844496747,5.65402668541913
"OCNC(=O)CCl",-8.6616028667369,12.6851406723999
"ClCc1ccc(cc1)c1nc2-c(c1)c([nH]cn2)N[C@@H](c1ccccc1)C",-10.0982095585647,-41.625993911657
"O=CC1=CC2(O)CC(CC2C(C=C1C=O)C)(C)C",-17.9644484278342,44.193200418337
"COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O",0.941888895153867,-39.7894991729902
"c1ccc2c(c1)c1Cc3ccc4c(c3Cc1cc2)cccc4",-20.070251674063,-33.1240104171064
"OCC1(C)C=C2C(=C(C)C3(C(C2=O)(C)O)CC3)C1O",-15.0446149114425,48.5132740255658
"OCCI",8.31273860864204,40.156322582531
"C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C",-33.6306322331244,-29.0617436314563
"Clc1ccc(cc1)S(=O)O",4.51185185358797,-3.68213975727857
"O=C1NC(=O)NC1(c1ccccc1)c1ccccc1",-10.381754391271,6.86355151636783
"Oc1ccccc1c1nc2c(o1)cccc2",9.98674988555151,-37.9062499717027
"ClCCC(=O)N(c1snc2c1cccc2)CC(C)C",58.2480460254594,3.80270828032093
"O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O",-4.96024836139851,-32.0204020194427
"ClCC(=O)OC(P(=O)(OC)OC)C(Cl)(Cl)Cl",11.214112219299,19.5110841452683
"[O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(F)(F)F",15.2890398437485,-6.19191644362741
"CCCCN(CCC(=O)O)N=O",25.2386664376616,28.360199721489
"Clc1ccc2c(c1)oc1c2cccc1",7.56495092781201,-30.6122902832235
"COc1cc(OC)c(cc1C1OC1C)OC",-26.9216028137249,-6.40408895787352
"NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",16.4686775445892,-11.3027110335322
"COc1c2OCOc2cc2c1nc1occc1c2OC",-29.417927987634,-19.0047327276172
"Oc1ccc(cc1)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",14.9487032142638,-10.2359905585756
"CCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-38.1318543064066,-12.6043440729298
"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",2.70425691963371,-41.5994939108855
"[O-][N+](=O)c1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2",14.148187253764,-27.5110158947643
"CC(=O)N(c1ccc(cc1)[N+](=O)[O-])O",-1.19046504310962,3.09027874234436
"CCCCCCCCCC(=O)O",0.218083883514605,24.3122225390996
"NC(C(=O)O)CSC(C(Cl)F)(F)F",6.81416672748087,18.0435738242181
"COc1c2ccc(=O)oc2c(c2c1cco2)OC",-31.7674131836731,-28.9825345504722
"CNC(=O)Oc1cccc2c1OC(C2)(C)C",-17.0875885047409,-2.97412591011086
"NC(C(=O)OC(C)(C)C)CN=N#N",0.828091280800889,17.5226759166148
"CCCCOC(=O)COc1ccc(cc1Cl)Cl",8.40832815700336,4.30263666059208
"Nc1ccc(c(c1Cl)Cl)Cl",5.3399211834776,-7.59243408516433
"Cc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-16.6297938864217,-35.4054756117407
"C/C=C\C=C",-4.43326747827653,47.1604292025215
"Clc1cccc2c1nccc2",16.7005632182133,-29.569537755992
"OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO",-42.3028030251579,-13.7687151465213
"CN(CCO[C@@H](c1ccccc1C)c1ccccc1)C",-16.0242410506469,-13.7867516027753
"CC[C@]1(OCCc2c1[nH]c1c2ccc(c1CC)O)CC(=O)O",17.4142498847601,-45.5768978448305
"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",-22.4798724797744,37.5004778037229
"[O-][N+](=O)c1ccc(c(c1C)[N+](=O)[O-])C",20.1482486894024,-9.04349280562968
"Nc1cc(N)c(cc1N=Nc1ccc(cc1)S(=O)(=O)O)C",-2.50556024594423,-23.8929426299731
"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",0.9523349406979,-34.539340454159
"Nc1cc2cccc3-c4c(-c(c1)c23)cccc4",5.26590762395163,-21.2837306353021
"Cc1c2cc(C)c3c(c2nc2c1cccc2)cccc3",23.0965501715402,-38.0695340116928
"O=C/C(=C(/C(=O)O)\Br)/Br",-6.33341151166502,43.0075058494565
"O=C1CSC(=S)N1",11.7072456429228,10.6287422734685
"N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1",-6.81586365859778,15.9716967629943
"BrCC=C",-8.10378626279981,30.2381147409442
"CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C",39.5945495349263,15.3055740292474
"[O-][N+](=O)c1ccc(o1)c1cscn1",37.1082431690264,28.5168120335961
"NC(=N)NN=C(/C=C\c1ccc(o1)[N+](=O)[O-])/C=C\c1ccc(o1)[N+](=O)[O-]",33.2319399998748,29.2689955397451
"O=S1OC[C@H]2[C@H](CO1)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl",19.9372962477725,45.7763902567453
"Clc1ccc(c(c1)Cl)Cl",5.49434020776516,-3.28620421163867
"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",-47.2089838906049,-6.05500643213537
"O=NN(Cc1cccc(c1)OC)C",-12.8953801622531,-4.2367550997889
"[C-]#[O+]",17.9947172601867,15.7852273166064
"CCCCOc1ccc2c(n1)c(NCCCNCCCl)c1c(n2)cc(cc1)Cl",39.3372917303712,-24.3548319768773
"Cc1cc(C)cc(c1)N",-3.37708601362317,-17.7982024290568
"Oc1c(Cl)cc(c(c1Cl)Cl)Cl",7.27326750924804,-1.90369661831065
"CC(=O)Oc1cccc2c1nccc2",15.8004614907115,-30.0797788839645
"Fc1cc(F)c2c(c1)nccc2",19.3576110656049,-29.50400755185
"CCCCCCCCCCOC(=O)C(=C)C",4.85532665070254,50.3968469548205
"O=C(c1ccccc1)C(=O)C",-20.6109065135138,-22.250138421764
"Cc1ccc2c(c1)c(C)c1c(c2)cccc1",-16.2111293107196,-33.1191107536566
"OCC1OC(CC1O)n1cnc2c1ncnc2N",46.5752649567787,15.5885403464752
"CC(S)C",25.0483611442789,19.080835927437
"Clc1cccc2c1cc1ccccc1c2",-6.05639408372311,-38.1866953032037
"c1ccc2c(c1)c1ccc3c4c1c(c2)sc4ccc3",-6.89519110828216,-36.3069073462592
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)c(cc1)O",-4.02986745851285,1.69532082823997
"Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O",-41.49776660285,-13.595438651164
"CC(=O)N(c1ccc(c(c1)Cl)Cl)O",-0.815591574391328,3.81302598400172
"OCc1ccc2c(c1)c(CO)c1c(n2)c2ccccc2cc1",22.3419916878172,-38.7492452302961
"ClC(c1ccccc1)C(=O)NCc1ccccc1",-9.53773303355582,11.0197424602573
"O=C[C@H]([C@H]([C@@H]([C@H](O)C)N)O)O",-4.5481230345745,34.5981754226069
"Clc1c2Oc3c(Oc2c(c(c1Cl)Cl)Cl)c(Cl)c(c(c3Cl)Cl)Cl",7.69607449133503,-2.97546352731402
"OCC1OC(CC1O)n1cc(C=O)c(=O)[nH]c1=O",41.3657559262984,17.136717725878
"O1C(C1c1ccccc1)c1ccccc1",-24.039159867906,-41.266791269318
"OCc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-13.8196017016693,-41.2300412408331
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1CCC2",12.2633931656764,-54.2483991636935
"Cc1nccc2c1[nH]c1c2cccc1",24.209795538133,-35.5400683519376
"O=NN1C(Cc2c(C1C)[nH]c1c2cc(cc1)[N+](=O)[O-])C(=O)OC",30.6164436454318,-20.9884422449438
"CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC[N+](C)(C)C",13.6670460858081,-18.0855512018105
"COc1ccc2c(c1)oc(=O)cc2CBr",-33.0782211079458,-26.3757428944393
"Nc1ccc2c(c1)nc1c(n2)cc(cc1)N",38.1052475295358,-10.2846095701221
"Nc1ccc2-c3c(Cc2c1C(C)(C)C)cccc3",-5.52098074105131,-23.1451051826505
"c1ccc2c(c1)cccc2",-7.72717526790716,-35.1694108317318
"COc1ccc(cc1)O",-24.7796871158818,-11.8448453570523
"Oc1ccc2c(c1)c1c(cc2)ccc2c1CCN2C",-11.0629363505341,-27.4557967771591
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCC=C2",25.573776170535,-23.9622426826387
"C[C@H](CNC[C@H](O)C)O",9.59901159366891,42.4902850617787
"c1ccc2c(c1)[nH]cn2",40.3420121270107,-11.5301598153813
"OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CCC(=O)O",6.80949559124036,5.98056666216339
"COP(=O)(SC)OC",10.8282893314578,17.3859522066066
"CCc1ccnc2c1cccc2",18.2338538019102,-33.5533247612772
"CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C",-28.5691713679459,16.758974114628
"[O-][N+](=O)[CH-]CCC",-4.62542278058902,25.2749206489593
"Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O",-21.906343340476,-6.7733606272613
"CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC",13.3313822391937,13.9267156316302
"OC(=O)/C=C/c1ccc(cc1)N",-7.7246724471142,-6.77316419400336
"ClCc1ccc(cc1)F",-9.80940221248976,-12.0473298875683
"Cc1ccc(c(c1)C)C",-14.0651754173633,-14.2748129239371
"CCOCC(=O)O",4.05608355493427,24.5575654316654
"ONc1ccc(cc1)Oc1ccccc1",-9.54124119685206,-23.4242438811467
"NC(C(=O)O)Cc1ccccc1",2.8501813375796,15.4279646737822
"Nc1ccc(cc1N)c1ccc(c(c1)N)N",5.44218612927682,-20.6684823380109
"Cc1cc2c(O)cccc2c2c1cc1ccccc1c2",-14.869056620207,-29.4446046503739
"COc1ccc(cc1OC)C(=O)N1CCN(CC1)c1ccc2c(c1)CCC(=O)N2",-27.6417343664266,-8.6805683172099
"CCCC(=O)OCC",-15.1538689041438,21.3528581323541
"OC1CCC2(C(C1)CCC1C2CC(=O)C2(C1CCC2C(CCC(=O)O)C)C)C",-17.6135024468947,35.1905407434422
"[O-][N+](=O)c1ccc2c3c1C=Cc3ccc2",21.5431958068727,-20.4285079278098
"C=CC(=O)OCC(COC(=O)C=C)(C)C",4.97184906206959,54.2410186350184
"O=C1C=Cc2c(C1=O)c1ccc3c(c1cc2)cccc3",-22.1911498489446,-25.2892341028115
"Oc1cccc(c1C)O",-19.9674780378441,-6.10804045054319
"Cc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)N=Nc1ccccc1C",-0.765204401968967,-41.5581284425362
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1",32.1256728632476,-34.1818614866589
"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",-27.1303506427691,32.7937672621345
"CC(OS(=O)(=O)c1ccc(cc1)C)C",-15.4059130246329,-20.9995118116368
"Nc1cccc2c1nc1c(N)cccc1n2",38.3992115796938,-10.9018535298868
"CN(CC[C@H](c1ccccn1)c1ccccc1)C",12.508155565255,-24.2607744746449
"Clc1ccc(cc1)[N+](=O)[O-]",12.0490906843059,-6.83890573544638
"CCc1cnccn1",44.12682362836,-0.887866897028409
"Nc1scc(n1)c1scc(c1)[N+](=O)[O-]",33.2784537375985,-3.79067636714125
"ClC/C(=C(/C(=O)O)\Cl)/C(Cl)Cl",-4.5948359096711,41.4015246556888
"O=Cc1ccc(cc1)N",-7.64675886352289,-10.152534717492
"OS(=O)(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1",-15.6305667488755,-42.9626272126487
"Oc1ccc(c2c1C(=O)c1c(Cl)ccc(c1C2=O)O)Cl",-40.896166970308,-12.8061554894488
"OS(=O)(=O)ONNCCc1ccccc1",-14.9665932577294,-11.6849529363291
"OCc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",21.7841383186601,-8.09739442252905
"CNc1ccc2c(c1C)nc(cn2)C",46.531181740224,-3.14620360091241
"CC(=O)Nc1cccc2c1cccn2",15.4255290325464,-32.9887075425078
"OC(=O)CC(C(=O)O)O",2.5940815311568,20.6530634544927
"OC1C=Cc2c(C1O)ccc1c2nc2ccc(cc2c1C)C",3.28563331338117,-49.6908392674302
"C1CN=C(N1)N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/NC1=NCCN1",-4.05128614788542,-33.7608298937598
"COc1c(OC)cc2c3c1-c1ccccc1C(=O)c3ncc2",-30.8380702892408,-15.3117232313491
"CCOc1cccc2c1nccc2",15.8536715079056,-30.0693337459099
"O=C(c1ccccc1)/C=C/c1ccccc1",-19.7870908099369,-21.1363957553141
"CCOC(=O)CCl",-15.569577739181,19.6911739456351
"C#CCOCC[n+]1ccccc1/C=N/O",9.29278397677177,-7.10757294512148
"O=C1C=C(C)C(=O)C(=C1)C",-9.2604930269625,39.3382764243179
"ClCCN(CCCl)CCCl",15.1467337032647,32.4788594630601
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1[nH]2",31.3392633283827,-21.7347536114274
"NC(C(=O)O)CN=N#N",2.7677642347222,17.4764786350175
"Oc1ccc2c(c1)nc(n2C)N",44.0234555964228,-7.10713465963207
"CS(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1",-23.2994351920152,-32.8989605015943
"OCCn1c(CO)ncc1[N+](=O)[O-]",32.6173130779651,-8.68189020010112
"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",-24.9110471967506,39.2439971499271
"CCN=NC(OO)(C)C",16.6444722887752,29.2094286611009
"COC(=O)C",-18.2948671586146,18.4357258923582
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"[O-][N+](=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)[N+](=O)[O-])C",20.1020785609553,-6.32675185311667
"CC(=O)NN",-3.88257978316761,11.6680925151407
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"CCCCOC(=O)c1cccc2c1nccc2",16.1029313401017,-26.6700258628418
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"[O-][N+](=O)c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1",27.671350546804,-23.2017127690905
"[O-][N+](=O)c1cnc(n1C)C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O",31.605169280039,-8.53219991759101
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"[O-][N+](=O)c1ccc2c(c1)n[nH]c2",30.5923345010567,-17.3437856892183
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"CCCCCCCCCCCC[C@H]1CO1",2.25380788958173,35.6868857364182
"Cc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl",2.2948107824655,0.97995681099885
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"Cc1ccc(cc1N=Nc1cc(N)ccc1C)N",-2.00458341706575,-22.2921440810653
"OC(=O)c1ccc(c(c1)Cl)Cl",0.427691013666636,-5.73836638737421
"Cc1ncc2c(n1)CCC2",41.6309610431081,2.2269838885552
"CCCCON(C(=O)c1ccc2c(c1)cccc2)OC(=O)C",-21.351679782463,7.79192376282488
"CN(C#N)N=O",24.4054961238048,23.7150170414299
"N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl",6.73267406881039,-4.59381468761072
"c1ccc2c(c1)occ2",-30.9968846327855,-29.5296302139443
"CCN(c1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC",5.70390986189141,-31.0227727806668
"C1N2CN3CN1CN(C2)C3",21.6806931432377,20.7370396936169
"[O-][N@@+]1(C)CCC[C@@H]1c1cccnc1",16.052583957875,0.80083912296626
"Nc1ccc(cc1)C(=O)N",-7.94116602442731,-4.79425208597985
"Cc1cc(C)c(cc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O",2.51005295174832,-44.0647579122953
"COc1ccc(cc1)C1OC1C",-26.6027400217248,-6.38107648333355
"Nc1ccc(cc1)CCc1ccc(cc1)N",-0.497996035474962,-18.7170588487948
"c1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-8.1977956697589,-35.9195859534895
"[O-][N+](=O)c1cccc2c1csn2",29.6034228790338,-19.0188742752501
"C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C",-0.324400435980555,-34.0490729743506
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"[O-][N+](=O)C1=Cc2c3c1cccc3ccc2",-8.37095443082707,-44.680757866235
"CC(OC(=O)C)C",-18.7366381445309,20.3089069715235
"O=CNc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",35.0500496698531,28.7275993939459
"COC(=O)c1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]",35.207250181672,-25.2250640783168
"OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1",-39.0901354091564,-13.8633838320971
"CCN(c1ccc(cc1)N=Nc1cccnc1)CC",1.91909339536401,-27.5572905002237
"COCCOC(=O)C",-17.0426876324545,21.1226643300405
"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",-48.9477231129705,1.45145904193016
"OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)cc(cc2O)C)C(=O)C5C1O)cc(cc4O)C",-38.3052511891796,-8.07903657626336
"[O-][N+](=O)c1ccc2c(c1)cccn2",30.100531653939,-20.7917447941021
"Fc1cc2cccnc2c2c1nccc2",18.790216837002,-28.9169775496344
"CCCCCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCCCC",44.1810122717989,-30.3022851309759
"Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",14.7218993568359,-11.7246438750726
"O=C(Nc1ccc(c(c1)Cl)Cl)CCC(=O)O",2.09121960248065,5.65161062974359
"CC(=C)C(=O)O",-5.94602643737983,41.5292330163638
"CN(c1ccc(cc1)N=Nc1cccc2c1cccc2)C",-0.174107945288133,-28.5774490825055
"Cc1cc(ccc1N=Nc1ccccc1)N(C)C",-0.797279550620699,-28.162245683618
"Clc1ccc2c(c1)c(N)c1c(n2)cccc1",27.6996211119251,-32.911427091414
"CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O",29.9051622891822,13.6410799274254
"CCC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O",-1.53089096349439,2.49163129393012
"BrC[C@H](COP(=O)(OC[C@@H](CBr)Br)OC[C@@H](CBr)Br)Br",16.3551731383837,41.4025303047284
"OC1C=Cc2c(C1O)cc1-c3ccccc3-c3c1c2cc1ccccc31",0.41971453214598,-51.3806324697543
"CC(=O)N(c1ccc(cc1)c1ccccc1)O",-1.76207958439664,3.15746286052843
"O=CC1=CC2CC(CC2C23C1(C2)C(O)OC3=O)(C)C",-17.5128126932521,45.3986876186354
"[O-][N+](=O)c1ccc(cc1)[C@]1(C)OC1",-8.59428302228865,-16.1608158599671
"CN(c1ccc(cc1)N=Nc1ccccc1)CCC#N",0.836082247637613,-29.0250141887814
"CCCCCCC(C(=O)OC[C@@H]1CO1)(C)C",-13.5921685041127,23.2857514812807
"FC(=C(F)F)F",23.3924786056846,20.2200049295275
"[O-][N+](=O)[C@@H](CO)C",25.5932268153336,37.8339592039749
"CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC",0.433702830579339,-33.9707950028953
"C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C",-14.0444788073868,33.2509507611519
"OC1C(O)C=Cc2c1ccc1c2cc2c(n1)ccc1c2cccc1",1.56102973353865,-51.0188989971078
"COC(=O)[C@@]12O[C@@]2(CC)[C@@H](OC1=O)C",-19.8955437301052,17.0247106113641
"CCCCCCOC[C@H]1CO1",4.49534136373359,34.9596514850523
"ClCCN(C(=O)NCCS(=O)(=O)N(C)C)N=O",22.9750752981529,11.4117605856892
"OCC1OC(C(C1O)O)(CO)OC1OC(CO)C(C(C1O)O)O",5.97967938061662,40.0733072723861
"CCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O",-1.58545932614609,26.6522088045104
"CC1C=Cc2c1c1c(cc2)ccc2c1cccc2",-4.66542876872351,-48.6188539501846
"OCC1OC(C(C1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]",48.006977724117,15.9773959955765
"OC1C(O)C2OC32c2c1cccc2-c1c3cc2c(c1)cccc2",9.54608953906642,-55.6165677206223
"COC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)[N+](=O)[O-]",-33.4085117701621,-14.132603777912
"C[C@@H]1C(C)(C)c2c(C1(C)C)cc(c(c2)C)C(=O)C",-22.0292993048438,2.78728357588301
"OC1C(OCC(C1O)O)Nc1ccc(cc1)[N+](=O)[O-]",24.35875046754,-4.78458637112559
"O=C(c1ccccc1)OCc1ccccc1[N+](=O)[O-]",23.156771073024,-7.24036102353517
"OC(=O)/C=C/Cl",-5.52727622010252,39.6238091411703
"O=NN(c1ccccc1)COC(=O)C",-11.4850663131292,22.8273597744282
"Cn1cccc1",17.5216150947731,2.61573438982939
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2S",46.344969891121,16.2258622171785
"[O-][N+](=O)c1ccc2-c3cc4CCCCc4cc3CCc2c1",24.5869484901109,-12.4941123425767
"O=C(c1cccc(c1)[N+](=O)[O-])ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4303000133588,6.19119669611337
"Nc1ccccc1S",4.73720577680821,-17.6471898272324
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"Oc1n(/N=C/c2ccccc2)nnc2-c1nc1c2cccc1",31.5513798969666,-39.3143131112367
"Cc1cc(O)nc(n1)S",25.6064622188077,15.4767357621607
"ClC(SN1C(=O)[C@H]2[C@H](C1=O)CC=CC2)(Cl)Cl",-5.67935674016098,14.1529377843635
"O=C/C=C/c1ccc(cc1)N(C)C",-3.83843019687633,-27.6865211405839
"C/C=N/N(C=O)C",20.7686548494346,13.0102102628977
"CCO[P@@](=O)(c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]",18.4183971915889,-4.67702704357126
"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4ccc3",22.5247991455687,-16.2791833232621
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"OC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",8.04279309688817,21.6950065387054
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"OC(=O)/C=C/c1ccc(cc1)/C=C/C(=O)O",-7.79720805192467,-6.75432292667928
"O=C1CCc2c1c1ccc3c(c1c1c2CCC1)cccc3",-28.7801561233323,-39.1492831604565
"OC[C@H]1O[C@H](C[C@H]1O)n1cc(CO)c(=O)[nH]c1=O",41.1985643490781,17.6154857577088
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"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",-24.2897756162257,26.1406815384823
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"N#CCc1ccccc1",2.76531784767629,-3.72762119402427
"Nc1cnc2c(c1)nc1n2cccc1",45.1162820727759,-19.340754553722
"ClCN1C(=O)c2c(C1=O)cccc2",-7.56203873908116,-3.40258255170441
"CC(=O)N(c1ccc(cc1)/C=C/c1ccccc1)O",-1.60757851797518,3.22549260032291
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"c1cc2CCc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1",-20.0058395794932,-37.4297525686859
"CC(=O)Nc1cccc2c1nccc2",15.1129390045837,-32.3881596071109
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1)/sn2C(=O)c1ccccc1",42.1813815618581,-30.8064521611022
"OCc1ccccc1[N+](=O)[O-]",21.9423272768921,-8.38971066569879
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"O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccccc3c(c1cc2)C",1.95535055713809,-51.896594327605
"Cc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7875072531644,-3.37566945256609
"Cc1ccccc1OC[C@H]1CO1",-29.0007999026241,2.20012475008502
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"C=CC(=C)C",-5.44002050299522,47.0073035964612
"ON(c1ccc(cc1)Oc1ccc(cc1)Cl)C(=O)C",-0.814793295115688,3.99872897654314
"OCC12C(C=C(C(=O)C1O)C)OC1C3(C2(C)CC1O)CO3",-21.9066556279034,46.3961714112655
"OC(=O)O",11.6531986999675,21.8833083280915
"COP1(=S)OCc2c(O1)cccc2",-17.0261605201053,-5.17766260668304
"C=C[C@@H]1CC[C@@]2([C@H](C1)O2)C",-12.2781862446601,35.8296031459402
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"[O-][N+](=O)c1ccc(o1)C(=O)OC",33.2135102454679,28.2102583871022
"ClC(=C(SSc1ccccc1[N+](=O)[O-])F)Cl",16.471910030925,-16.9215029853578
"Nc1nccs1",34.3998807895761,-1.93138871144215
"O=NN(Cc1ccc(cc1)F)C",-12.5199144820488,-4.14344569544025
"Clc1c(Cl)cccc1Cl",6.19823208413578,-3.81069243784842
"N#Cc1cc(I)c(c(c1)[N+](=O)[O-])O",13.4830959883712,-13.7553061488619
"OCCOc1ccccc1",-26.8102916336134,3.0470999159399
"CC(OC(=O)COc1ccc(cc1Cl)Cl)C",8.09001880402933,4.04221196362514
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"COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl",11.0775441046251,-2.15666898219511
"COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl",11.0779101805744,-2.15749503250792
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"COC(=C1C(=NC(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)OC/C=C/c1ccccc1)C)C)O",27.002065527187,-8.30921233567087
"Oc1ccc2-c3c4c(-c2c1)ccc1c4c2c(c3)cccc2cc1",-11.7304397763144,-28.1003407297804
"CC1=CC(=O)c2c(C1=O)cccc2O",-22.6050620481922,-22.3575326931057
"CCOC(=O)CC(=O)CCl",-15.739280491818,19.1089627431353
"ClC(C(Cl)(Cl)Cl)(Cl)Cl",12.689691340697,34.0491437603501
"N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CC",13.6298402035615,-18.0122854684909
"C=CC1CC2CC1C=C2",-5.47241687041119,29.3489981385624
"O=NN(c1ccccc1)O",-9.40862997189007,-23.3823669963484
"CNCCS(=O)(=O)O",9.88273719025214,24.003938034105
"CCOc1ccc(cc1)N",2.16163215557767,-15.0211484865127
"n1sc2c(c1)cc(cc2)OC[C@H]1CO1",-30.4264613263498,1.57890589711048
"CCN(CCC[C@H](Nc1ccnc2c1ccc(c2)Cl)C)CC",38.664462068041,-22.4826092592969
"NC(=N)c1ccc2c(c1)[nH]c(c2)C(=N)N",13.6353346196158,-36.2257423319708
"C[C@H](c1ccccc1)O",-15.3140235693886,-7.52523354867635
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"O=C(n1cncc1)n1cncc1",43.6487247013428,0.693772671631858
"O/N=C/C=N/O",22.2052421623416,34.4544740880189
"Clc1ccc2c(c1)nc([nH]2)N",42.5447523186087,-7.31384759735767
"O=C1N(C)CCCN1C",16.4699822030158,8.80836572689103
"BrCc1ccc2c3c1-c1ccccc1-c3ccc2",-13.0965386722735,-37.0808279142792
"Clc1ccc(cc1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(cc1)Cl",42.1760541184722,-30.8078865168869
"[O-][N+](=Nc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",9.39382989174272,-19.5847802164098
"O=NN(C(C(=O)O)C)CC1(O)CCC(C(C1O)O)O",19.3012007152961,27.1529986297776
"OCCOCCOCC",8.77907265676821,33.9183158572662
"O=Nc1ccc(cc1)Nc1ccccc1",-6.63515624750486,-29.3547134543636
"O=C/C=C/c1ccccc1[N+](=O)[O-]",8.75937040312466,-13.8806261004958
"COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C1C(O3)O1",-42.302193247306,-23.8780398621954
"OOC12C=CC3C(C2(C)CCC(C1)O)CCC1(C3CCC1C(CCCC(C)C)C)C",-18.7691341337755,35.3777286346454
"COc1cccc2c1nc(s2)N",35.0563599846413,-5.38498144401263
"Clc1cccc(n1)Cl",13.960975815069,-1.66409275366483
"NCC(C)C",10.4877181548741,26.2978648273339
"Cc1cccc2c1cc1ccc3c4c1c2ccc4ccc3",-17.5585230564772,-35.3054307705659
"Cc1c(N)ccc(c1C)N",-3.22703160811121,-20.148574276354
"O=C1c2c3ccccc3ccc2-c2c3c1cccc3ccc2",-26.7407585857915,-24.2260070591337
"COc1c(OC)ccc2c1c[n+]1CCc3c(-c1c2)cc1c(c3)OCO1",-31.6152877251463,-13.7148241151228
"CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3O",-6.5272936487458,1.97586784009828
"OC(=O)COc1ccc(cc1C)Cl",6.29225572596262,2.95176883595174
"[O-][N+](=O)c1cccc2c1ccc1c2cccc1",23.2517619265678,-19.667357021233
"ClCC(CCl)Cl",16.0120167643412,37.3527091619318
"OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2=O",1.40319452854015,-49.2934188245905
"OC1CCC2(C(C1)CC(=O)C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C",-17.6178816289835,35.1530447837506
"Nc1ccc(cc1)c1ccc(cc1[N+](=O)[O-])N",19.9505818290026,-18.8807850621051
"COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl",-17.8678263241836,16.7246354563308
"OC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2)C(=O)C",-46.8509540230334,-5.73969411028463
"COc1cc(F)ccc1[N+](=O)[O-]",12.1610773873477,-10.1215563939725
"OCc1ccc(o1)c1[nH]ccc2-c1nc1c2cccc1",19.6455953833991,-32.0261590735979
"ClCCOC(=O)c1[n+]([O-])nnc2c1n(C)c1c2cccc1",32.0600913052305,-30.335891848856
"Cc1ccc2c3c1CC(c3c1c(c2)c2ccccc2cc1)OS(=O)(=O)O",-23.1014088775806,-38.0818462857695
"CCC(=O)OCc1cccc(c1)[N+](=O)[O-]",24.0882820618258,-8.32155502122219
"Nc1ccnc2c1cccc2",22.1107149922339,-29.8821313617604
"Cc1cc(ccc1N)c1ccccc1C",-4.3226330120647,-21.2489856314294
"OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O",5.1534818187893,22.2718489215585
"N#N=Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",31.5524265177463,-33.6889465872843
"Oc1cccc2c1cc1c(c2)c2ccccc2c2c1cccc2",-13.9546484238314,-28.0905329774152
"Oc1c(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",2.12177224096616,-40.5381988691569
"COc1ccc(c(c1)O)C(=O)c1ccccc1O",-38.1780468097771,-11.47099926375
"CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",-20.5380541737389,-2.13030605742642
"Cn1c(N)nc2c1cc1ccncc1n2",47.2075713227652,-11.5348481417859
"OC(=O)C1OC1C(=O)O",3.1850184527283,20.8601884636976
"S=C1NCCN1",23.3099233031312,15.2176125721441
"ONc1cccc(c1C)C",-10.686403247488,-22.1162720208987
"Clc1cc(Cl)c(cc1O)Cl",6.90701572212893,-0.836304185855697
"Oc1cc2cccc3c2c2c1=C(O)C14C(c2cc3)(O4)CCCC1",-12.134120192981,-28.8369871966332
"O[C@H]1C=C2c3c([C@@H]1O)cccc3-c1c2cc2ccccc2c1",0.076888842030176,-49.7747916915972
"COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C",-39.3403235548675,-10.2716909866825
"CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C",-31.7268726932592,-29.0269687597023
"Nc1ccccc1C(F)(F)F",-2.07081684559888,-17.4578390115241
"Oc1ccc2-c3c4c(-c2c1)cccc4c(cc3)[N+](=O)[O-]",25.6618534722394,-20.6430123004942
"Oc1cc2ccc3-c4c(-c5c3c2c2c1cccc2c5)cccc4",-13.1478984654752,-28.5288226415357
"N#CC(=Cc1ccc(o1)[N+](=O)[O-])C#N",33.4377845360577,28.8333936189582
"COc1cccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O",-33.4840011191581,-14.3779312862342
"ClCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCl",44.679199531393,-30.1163292967602
"COc1cc(N)ccc1NC(=O)C",-4.78512061372156,3.82061797641565
"OCc1ccc(cc1)OC(=O)C",-8.64355938335585,-11.7223084558394
"[N-]=[N+]=NC[C@@H](CO)O",9.00172950884009,39.8641074761192
"Nc1ccc(cc1Cl)Oc1ccc(c(c1)Cl)N",3.82170875147619,-14.6954405370809
"O=C1N(SC2CCCCC2)C(=O)c2c1cccc2",-7.52367550085622,-3.44408938788452
"COc1ccccc1CC1CO1",-28.7872562325711,-4.07038873652933
"Cc1cc2c(c3c1ncc(n3)c1ccccc1)nc(n2C)N",45.4216062311768,-6.73825588599781
"COc1ccc(cc1)Nc1ccc(cc1)OC",0.307926044632393,-14.43470374362
"CCCCN(C[C@@H](CC)O)N=O",24.0196516299949,28.8416203160367
"O=C/C=C/C=C/C=O",-3.36783065036058,45.6841971498909
"OCc1c2ccc3c(c2nc2c1cc(C)cc2)C=CC(C3O)O",3.29468319613214,-49.6642161104687
"Cc1cccnc1",16.0387134557018,0.63679326360822
"OCCN(CC)CC",11.0189729550343,30.2866639365552
"O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",22.544530199443,-21.7244501382758
"COc1c(N)cc(c(c1C)N)C",-0.688791358316294,-16.4244984962477
"OC[C@H]([C@H]([C@H]([C@H]([C@H]1SCCN1N=O)O)O)O)O",20.0853498923326,28.9088481503565
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)NC(=O)C)cccc2",13.2294036465753,-41.2534036548299
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccc(cc1)[N+](=O)[O-])/sn2C(=O)c1ccc(cc1)[N+](=O)[O-]",42.1926081806356,-30.8055997219637
"CCCCCc1cc(O)cc(c1)O",-21.0156484386999,0.0951237397059738
"O=C1CCC2=C3C=CC4(C(C3CCC2=C1)CCC4O)C",-24.0614507732701,34.311251291587
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Nc1ccc2-c3c(Cc2c1)cccc3",-6.36024299501008,1.1844698255727
"Nc1ccc2c(c1C(C)(C)C)cccc2",-4.97648246963753,-23.2101357986247
"CNc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",30.48874392819,-33.4357774160618
"CCC(=O)C=C",-9.94652380733166,43.6044669651691
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2[N+](=O)[O-])cccc1",-0.125689423521435,-53.4462468671082
"Cc1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1C",-16.7415855507581,-34.1269143953963
"Fc1cccnc1",15.9220201241716,-0.471177216701434
"OC(=O)C1NC(Cc2ccccc2O)c2c(C1)c1ccccc1[nH]2",18.9879508325134,-42.5901123999592
"CON",15.9829826279948,22.1153556019991
"O=Cc1ccc(cc1)C",-7.83482966756915,-9.74732520607902
"BrC(C1=C(Cl)C(=O)OC1O)Br",-0.317537992300029,53.4324310350724
"N#[N+]c1ccc(cc1)[N+](=O)[O-]",16.7705034733838,-12.7211712252029
"C1Oc2c(O1)cc(cc2)C[C@@H]1CO1",-29.0866992252614,-4.82244263476966
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1",-40.6916063995,-11.4665155399749
"CC(=O)c1ccncc1",-18.9817645284484,-16.1241622736275
"CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1ccc(cc1)[N+](=O)[O-])CC",11.9512422661182,-17.7210686912751
"ClCc1cccc(c1)N=Nc1ccc(cc1)N(C)C",-0.974548837978205,-28.1240442887942
"N1C2C1c1cccc3c1-c1c2cccc1C1C3N1",-24.5889381586962,-34.9248310109026
"COc1cc(O)cc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O",-33.5911359354334,-14.464023175084
"OC[C@H]1O[C@@H](Oc2ccc(c3c2C(=O)c2ccccc2C3=O)O)[C@@H]([C@H]([C@@H]1O)O)O",-42.696162605551,-9.79508120176821
"FC(=C)F",23.3923462887782,20.219937215072
"O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-]",33.1887699898082,27.3518346415761
"CC(=O)NNc1ccccc1",-1.40334860135822,10.2993111187737
"Nc1cccc2c1nc1ccccc1n2",38.3993585676396,-10.9001774367935
"C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OC(=O)C(O)C",-32.8560392819549,-18.1766066233496
"COC(=O)C1=C(CC)C(OC1=O)C",10.344570618305,50.4581596802917
"Clc1cccc2c1cccn2",17.9455595393853,-31.9958644315942
"O=NN(CC(=O)C)C[C@H](O)C",21.932749377804,29.6095661957671
"CCCC(=O)OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NC(=O)CCC",46.6472589600988,18.1770899368989
"O=C1c2cccc3c2c2c4c1cccc4ccc2cc3",-26.6840828819303,-24.2592693845362
"Cc1cccc(c1)N",-2.76540839338328,-17.7869534769853
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO",13.3908894460976,-17.4727536976335
"O=NN1CCC(=O)NC1=O",19.949935282514,11.4841770582716
"O=C1c2ccccc2-c2c1ccc1c2c2ccccc2cc1",-26.7832931633307,-24.2402078300647
"FC(C(C(C(I)(F)F)(F)F)(F)F)(F)F",14.0996766738208,25.6738076914263
"CCCCN(CC[C@H](O)C)N=O",24.6066146397358,28.7147954247786
"Cc1ccc2c(c1)cc1c(c2)cccc1",-15.3730420827937,-33.561573463243
"OC1CC(O)C(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C2CC2)O)C)C)/C1",-21.586161159851,34.9179439289544
"CC(=O)c1cccc(c1)[N+](=O)[O-]",8.67606337308817,-12.4222702059154
"C=C[Si](Cl)(Cl)C",25.6185833665046,17.2616289292312
"O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C",-15.3917378497937,31.5932612814779
"OCc1c2ccccc2c(c2c1cccc2)C",-15.34863805629,-40.9934304420592
"c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2CC1",-8.4308338956786,-49.6847016722806
"Cc1cccc2c1cc1ccccc1c2",-18.0817210439084,-34.8941374223205
"BrCc1ccccc1[N+](=O)[O-]",21.9588366565552,-9.98835734810353
"OCC(C(c1ccccc1)N=N#N)O",9.02074032289028,38.9984645775894
"CCOCC",8.3958387770926,33.8386131510406
"O=C(c1ccccc1)/C=C/c1cccc(c1)[N+](=O)[O-]",-18.7425843642238,-20.8259245452271
"[O-][n+]1cnc2c(c1N)ncn2Cc1ccccc1",47.2953582322875,13.2008689258385
"ClC(=O)c1ccccc1C",-6.40119894945655,-7.97970340749642
"OS(=O)(=O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-11.1220970561415,-32.0264736186367
"CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N",28.9418203389724,-32.4944104021603
"CCCON(C(=O)c1ccccc1)OC(=O)C",-21.2162616263101,7.70885649931952
"OC1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl",21.0856600591818,44.3276735680982
"CC(=O)c1ccccc1",-19.2380334981752,-16.0167835896622
"CC1=CCCc2c1cc(C)c1c2ccc2c1cccc2",-28.3221571787532,-37.6241480699682
"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",-18.0730638063235,28.7783635104934
"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",12.1190358428458,-9.52242458752582
"COc1ccc(cc1)CCC1OC1",-27.9085667936625,-3.27753214439733
"[O-][N+](=O)c1ccc2c(c1)s[nH]c2=O",16.9390652291973,-19.7558039705733
"OC(=O)[C@@H](Cc1ccc(c(c1)O)O)N",-23.1992401564045,-5.48851221539328
"Oc1nsc2c1cccc2",14.8992696053446,-21.6443771329974
"O=c1ccc2c(o1)c1ccoc1cc2",-31.5707045479764,-29.0355905940428
"COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O",-36.7085209109487,-24.3307286864982
"ON(c1ccc(cc1)Cl)C(=O)C",-0.794032995695567,3.86781950748471
"OC(C1CO1)CO",6.45535524460916,39.0660703362974
"Oc1ccc(cc1)O",-22.0065421514123,-8.55679136898417
"CCN=NO",18.779619475762,23.8194775311317
"CNC(=O)CC(C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)N",2.06697352774991,8.68937012797032
"O1C2C1C1N=NC2C2C1O2",-0.303387668347091,38.6454593899624
"CC(=O)ON(c1ccc(cc1)c1ccccc1)C(=O)C",-2.90737243330949,2.97695854732164
"Fc1ccc(cc1)C1OC1C(=O)c1ccccc1",-21.3572779616162,-14.770876317181
"CC(=O)Nc1ccccc1",-5.07395312916872,5.68793679393571
"CCCCN(CCCC)CCO",5.07070679944436,27.4987729058711
"Cc1ccc2c(c1)c(N)sn2",55.9264224677133,1.73359797845846
"Cn1c(N)nc2c1c1cccnc1cc2",46.4641729025313,-8.59031808047131
"Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O",-36.872037349317,-25.5731434154529
"O=c1oc2cccc(c2cc1[C@@H]1CCc2c(C1)cccc2)O",-29.4914533292078,-29.8928549995984
"COc1c2ccc(=O)oc2cc2c1cco2",-31.7315904123977,-28.9828021298277
"Oc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",-11.7316545593689,-28.0979591799042
"CC(Sc1cc(ccc1N)Cc1ccc(c(c1)SC(C)C)N)C",-0.985736301728711,-17.8828701601374
"BrC(Br)Br",21.2209115585377,18.6322410663913
"OC(=O)c1ccccc1O",-4.79340919469018,-11.2982138296152
"CN(C(=O)NC)N=O",21.4933664707421,11.7046264382728
"Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(O)nc2c1cccc2",5.96381555377983,6.91387563906599
"C#CCNC(=NCCSCc1nc[nH]c1C)NC#N",45.2361777303094,0.275632250025207
"CC(COC[C@@H]1OC1)(COC[C@@H]1OC1)C",5.2081451122123,36.8858488904757
"N=C(Nc1ccccc1)Nc1ccccc1",2.63709005929523,-21.1735928957854
"CCOC(=O)CC(O)C",-15.3557881488611,20.6949646461358
"CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl",39.2667463885174,-24.3170339554315
"C=CC1(C)CC(O)C2(C(C1)CCC1C32CCCC1(C(=O)O3)C)C",-16.6761211370216,38.6901813136111
"Cn1c2cc(cnc2nc1[N+](=O)[O-])c1ccccc1",47.0831314945686,-12.4751467187277
"O=C1C=CC(=O)c2c1c(O)ccc2O",-23.0046764839976,-21.852008990422
"CC(CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC(C)C)C",44.1570715098285,-30.3113901593108
"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",-27.0245348876375,32.6887225624109
"COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)OC",-37.2949782672648,-24.7168694255009
"[O-][N+](=O)c1ccc2c(c1)sc1c2cccc1",19.8225903227221,-17.0896417793214
"O1C[C@@H]1[C@@H]1OC1",4.03097507833254,37.5708860064238
"c1ccc2c(c1)cc(c1c2cccc1)[C@@H]1CO1",-17.9485776806995,-41.0514205189579
"CCC(=O)N(C1CCCC1N(C)C)c1ccc(c(c1)Cl)Cl",1.01643525652638,4.92424744896184
"Cc1cc(c(c(c1)C(C)(C)C)O)C(c1ncc(n1C)[N+](=O)[O-])O",31.5853711231096,-8.53178287697888
"COc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O",-37.214791540443,-24.7433238067999
"CCCCCCCC/C=C/CCCCCCCC(=O)O",-0.132247827297038,24.6041232451871
"CN(C(=S)SNCCNSC(=S)N(C)C)C",12.7683451440257,10.1456366590979
"CCOC(=O)C1C(C1(C)C)C=C(C)C",-19.7117382177176,13.3744197955828
"Nc1ccc2c(c1)oc1-c(n2)c2ccccc2c(=N)c1",7.06949530256734,-33.1564121829484
"O/N=C/C1N(CCC[n+]2ccc(cc2)C(=O)N)C=CN1C",24.1927482201458,35.001116650833
"Nc1ccc2c(c1)s[nH]c2=O",16.8797722524562,-19.7271149555015
"CNC(=O)c1cccc(c1)NCC(=O)NCCc1ccc(c(c1)OC)OC",-26.8847231568045,-4.94088293363269
"OCC#N",-8.35734753502725,25.8383920679153
"Nc1ccc(cc1)Oc1ccc(c(c1)N)N",3.53362960399713,-15.5980240343498
"OC(=O)[C@@H]1CSCN1",7.30921348604267,18.7576330491437
"Cc1cnc2c(n1)cccc2",45.7125785729051,-3.89725253724336
"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",-50.2194451162807,8.10052683034565
"OCc1c2ccc(cc2nc2c1ccc1c2cccc1)C",22.4074949176819,-38.654468462302
"COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O",-36.9655250859682,-25.4837753175174
"Cc1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)C",-17.6621388623143,-34.1865296052873
"C=CCCC1CO1",2.433274127487,36.9472039702048
"COc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-29.7084089628268,-38.0258581102053
"OCC1CCCO1",3.71088408835563,35.2642302948326
"OCC1OC(Oc2ccc(cc2)N=Nc2ccc(cc2)N(C)C)C(C(C1O)O)O",-0.231960867530182,-29.3303282688295
"CCN([N+](=NO)[O-])CC",21.9110692393587,24.4246652639059
"Cc1ccc2c3c1ccc1c3c(c2=O)ccc1",-18.3018319377412,-34.4816991121437
"CCc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7895391563747,-3.36148926606126
"CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C",-13.3231112623765,-0.672808180966128
"CC(=O)OC1C(=O)OC2C1OC(=O)C2OC(=O)C",-19.4759189335107,21.1138032342847
"OCC12OOC2(C)c2c(O1)cccc2",-31.5275063437847,-22.7411219052884
"O=C1NC(=O)C(=C1Cl)Cl",-1.2416011015247,11.8339489315531
"C=CCc1ccc(cc1)O",-28.2173820345521,-7.12163719463277
"CCOC(=O)C=C",5.08803273191407,54.1799310879702
"ClC[C@@H](CBr)Br",16.5030646382611,40.3190956179883
"CCN(C(=O)Cc1ccccc1)CC",-9.82482139967372,8.94901412401836
"NC(=O)c1ccccc1C(=O)N",-7.75445940122644,-3.98385361229947
"OCCO",10.1236225275829,33.9214877314281
"O=Nc1c(nc2n1cc(s2)C)c1ccc(cc1)[N+](=O)[O-]",35.4515089619786,-18.3346226044501
"[O-][N+](=O)c1cc(n(c1C(=O)C)[N+](=O)[O-])[N+](=O)[O-]",9.52515851017234,-9.18431974798635
"Fc1ccc2c(c1F)nccc2",18.782870751212,-28.8760511704426
"Clc1ccc2c(c1)c(N)sn2",55.8080859115375,1.63372522635817
"Oc1cccc2c1c1ccccc1c1c2cc2ccccc2c1",-13.9632752945789,-28.2389110881935
"O=c1nc[nH]c(=O)[nH]1",40.1177327142758,13.1850471304604
"N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)Br",7.84073990108562,-14.2466525479519
"Cc1cccc(c1)C(=O)O",-4.13311653265745,-8.59372520029985
"C/C=C/c1cc(OC)c(cc1OC)OC",-27.2836035772421,-11.2133446220401
"NN1C(=O)c2c(C1=O)cccc2",-7.62885746895493,-3.65872105191397
"Nc1cc2nc3ccccc3nc2cc1N",38.5342059887701,-10.4395508963729
"CC(CCNc1snc2c1cccc2)C",57.8442127555672,1.25175438047509
"Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1O3)c2",-22.8928931855995,-39.8099385439119
"OC(=O)c1ccc(c(c1)N)C",-3.92588765010403,-8.71618677396179
"COc1ccc2c(-c3c(OC)c(OC)cc4c3c(C2=O)ncc4)c1",-30.7537691150878,-15.2961615310313
"CCCCN(C[C@@H](CCO)O)N=O",23.990588808767,28.918023931727
"Cc1c(N)cccc1N=[N+](c1cccc(c1C)N)[O-]",9.50775161353048,-20.3184152007968
"O=CC1=C2CC(C[C@]2(O)[C@@H]([C@]2([C@]1(C=O)C2)C)OC(=O)C)(C)C",-16.2951266838804,44.1243913020892
"c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cncc4",17.7918275252239,-36.3023241557575
"COc1ccc(c(c1)C)N",0.145036716416694,-14.800236374182
"[O-][N+](=O)C1c2ccccc2C(=O)c2c1cccc2",-37.9770030945006,-14.3267989822291
"OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2",10.7717696486775,-55.127606709109
"Cc1ncc[nH]1",41.6978366889181,2.19264727050688
"Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl",11.9761343733733,-0.256063438599189
"CCCCCN(N=O)CCCCC",24.7157752948691,28.3239622902592
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",23.1336984025095,-20.7318898275419
"CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C",-23.2839989565802,26.4839219434565
"CCCCCCCCCCCCCl",2.48712123873207,30.3654698785331
"ClCCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2",32.8332728204011,-29.46068274963
"[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc1ccccn1",11.9099002541129,-27.3412573102392
"[O-][N+](=O)c1ccc2c(c1)CCN2",19.9973002006436,-12.9854062693461
"O=C1c2c(ccc(c2C(=O)c2c1c(ccc2O)[N+](=O)[O-])O)[N+](=O)[O-]",-42.412204030533,-13.8893691322965
"O=C1c2ccccc2N=C1c1[nH]c2c(c1O)cccc2",7.96538961423888,-40.1287857854072
"ONc1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]",19.038711005209,-11.5941796159746
"O=C1CCCC=C1",-10.4639227648928,44.4242795348394
"Cc1cccc2c1nc1c(c2)ccc2c1cccc2",22.3731508514262,-37.4213272143793
"O=C1NCCN1/N=C/c1ccc(o1)[N+](=O)[O-]",33.5127690373287,27.1173647876407
"ClCCN(C(=O)NC1CCC(CC1)C)N=O",23.0704686675968,11.45096095685
"ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)NCCC12C)CCCl",-19.7867112003039,33.4861499234536
"COc1c(c(C)cc2c1c(O)ccc2O)c1cc(O)c2c(c1O)cc(cc2OC)C",-35.1817955909651,-20.3019422129158
"Nc1ccn(c(=O)n1)C1C=C(C(C1O)O)CO",43.307126944076,19.3692982518032
"Nc1[nH]cnc2-c1nc(n2)c1ccc(cc1)[N+](=O)[O-]",49.4204078099146,14.4264247946925
"O=NN(C(C(=O)O)Cc1ccccc1)CC1(O)CCC(C(C1O)O)O",19.2714355952855,27.1457660717947
"O=CNc1scc(n1)c1ccc(s1)[N+](=O)[O-]",32.9583026735844,-3.57656447002086
"Nc1cccc2-c3c(Cc12)cccc3",-5.70039337578829,-23.0395468610922
"O=Nc1[nH]cnc1c1ccccc1",37.8051192500264,-17.4593917184706
"OCC1OC(O)C(C(C1O)O)NC(=O)N(N=O)C",22.6732831748896,12.6507894295812
"Cc1ccc2c(-c3ccccc3C2C)c1",-19.539948002496,-31.1455091204222
"COP(=O)(N1CCOCC1)OC",10.5938175175218,31.9466883127096
"Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O",-15.1977609182668,-28.1341861980601
"C/C(=C/COC(=O)C)/CCC=C(C)C",-9.78191678162104,47.280210220162
"[O-][N+](=O)c1cc(C)c2c(c1C)c1cc(ccc1[nH]2)C(=O)C",27.303986340852,-36.6416102730181
"Cl/C=C(\SCc1ccccc1)/Cl",1.52534846863275,14.7068050540987
"COC(=O)C(Cl)Cl",-18.2409340891685,18.0793630723658
"COc1cc(N=Nc2ccccc2)ccc1[N+](=O)[O-]",11.8819513568253,-10.3142680568427
"CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2",38.2538397619748,0.670449149544531
"COc1ccc2c(c1)sc(n2)N",34.9805940587528,-5.27702201888666
"OCCN(C(=O)N)N=O",21.363730792036,10.8511127989137
"O=c1cc(C)c2c(o1)cc1c(c2)C2(C(O1)(C)OO2)C",-31.9080665603061,-24.4515021494201
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1cc2[N+](=O)[O-]",22.2768862280777,-17.9955744169118
"COc1cc2CCN(C3c2c(-c2cc4OCOc4cc2C3)c1O)C",-34.0868884732425,-5.15828634640374
"CCCCCCCC(=O)Nc1snc2c1cccc2",57.0323386169297,4.5297995903543
"COc1ccc(c2c1oc1c3c(OC4C3CCO4)cc(c1c2=O)OC)O",-39.6408088355705,-24.4777094944599
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1Cl)/sn2C(=O)c1ccccc1Cl",42.170814536381,-30.8095743270182
"OOC(C)(C)C",-12.0092575664031,34.1404270604556
"ClC(=C1OC(=O)C(=C1)Cl)Cl",1.49300717035365,52.6141559519581
"O=C1CCCN1c1ncc(s1)[N+](=O)[O-]",32.8590870827021,-0.927498313227381
"ONc1nc2c(n1C)cc(cn2)c1ccccc1",47.0603206179314,-12.6528788442999
"CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C",-2.71276114344724,26.8749514022349
"OC1C2C(=O)C3=C(O)c4c(C(=O)C53C1C1C32C(=C(O)c2c(C3=O)c(O)c(cc2O)C)C(=O)C5C1O)c(O)c(cc4O)C",-38.2976136123125,-8.02820732821339
"ClCCN(C(=O)NCC(=O)N)N=O",22.9529679093014,11.4327678255936
"[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C",21.3962817886654,-15.1559624457235
"CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC",13.1587362334508,14.5048134347919
"Nc1cc(C)c2c(c1C)c1ccccc1[nH]2",26.8131944657714,-36.834958180472
"O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)C",-14.7512354388036,3.14477281712489
"CC12OOC2(C)Oc2c1ccc1c2nccc1",-31.5989215160975,-23.5452465722961
"CC(CCOC(=O)C)C",-16.2103299897593,21.9117662491335
"CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C1=C[C@@H](CC=C2C)C(=C)C",-17.1496342347196,24.4501597830839
"COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2",-31.7212757765668,-13.8643162025239
"Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4814075092122,6.20976206801798
"N#N=Nc1nc2c([nH]1)cccc2",44.509385933353,-11.8052373043855
"Ic1ccc(cc1)[n+]1nc(nn1c1ccc(cc1)[N+](=O)[O-])c1ccccc1",26.0317669242372,-13.6755976085994
"OCc1ccc(cc1)Cl",3.60938939810541,-4.58319676241331
"CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C",-7.79054252167256,50.1374644142608
"OCC(=O)C1(O)CC(OC2OC(C)C(C(C2)N(C)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2",-47.0496869440032,-5.93245841990331
"CN(CCCNc1c2ccccc2nc2c1c(ccc2N(CCOC(=O)C)CCOC(=O)C)[N+](=O)[O-])C",35.1761942401074,-25.22069011923
"ONc1ccc(cc1)c1ccccc1",-9.86373881543162,-23.8700010410108
"OS(=O)(=O)c1ccccc1",3.37402908524286,-36.1315932433652
"[O-][N+](=O)c1ccc2c(c1)c(cc1c2c(ccc1)[N+](=O)[O-])[N+](=O)[O-]",22.5637623526058,-18.1072109132848
"N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])/c1ccc(cc1)C",7.83054199947536,-14.2573643058528
"O=C1c2cc(ccc2OC21CC2)C(=O)C",-19.2237312278017,-16.4687645789078
"CC(=O)O[C@H]1C[C@H](CC=C1C)C(=C)C",-10.8564868999671,47.7405740598388
"ONc1ccc(c(c1)Cl)Cl",2.29868759906188,-5.49995816057819
"NC(=O)NNC(=O)N",19.3102043685419,9.02446134195402
"OC1CCN(CC1)N=O",23.1424680737316,28.0707012781487
"COc1ccc2-c3nccc4c3c(C(=O)c2c1)c(OC)c(c4)OC",-30.360401683676,-15.5119872983684
"[O-][N+](=O)c1cnc(n1C)c1nnc(s1)N",32.9626510765363,-8.09932264690033
"CN[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)C",-46.8586131751805,-5.84350381285482
"CCCCN(CCCC)N",4.36537772116391,28.1172491021716
"Cc1c(C)c2ccccc2c2c1c(Cl)c1ccccc1n2",23.7266832788248,-37.2607287326131
"Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-40.8819230849882,-15.2785069926233
"Cn1sc(cc1=O)Cl",36.600247151803,12.4252727725221
"Clc1cccc(c1)Br",3.72788008597458,-3.14589765983751
"CC(c1ccccc1)C",-14.189099301845,-9.99570418352492
"NC(=O)C=C",-0.972182561734927,13.2624665418871
"[O-][N+](=O)c1cc(ccc1Cl)C(F)(F)F",14.4967216401305,-5.61732024784217
"OC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2",18.9752000603713,-42.5569998922578
"Cc1nc2c(s1)cccc2",37.0049649463469,-5.53852282755648
"O=NN1CSCC1",21.3079701828084,27.8010167684842
"CC12OC1C1CCCCC1c1c2cccc1",-23.726873882337,1.20483362389024
"CCCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-29.8513544521648,-38.0844999454202
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N(c1ccc(cc1)[N+](=O)[O-])N=O",23.9288508132122,-4.52486887393941
"Cl[C@@H]1CO1",14.9411595978887,44.2099331236623
"Nc1ccc(cc1)/C=C/c1ccc(cc1)N",-1.66820763112925,-14.2309043512859
"CC(Nc1nc(N)nc(n1)Cl)C",42.5570786420935,6.30969110772727
"CC[C@H](COC(=O)/C=C/c1ccc(cc1)/N=C/c1ccc(cc1)OC)C",-27.2334316144797,8.20659569181787
"[O-][N+](=O)c1cccc2c1nccc2",18.8671975710941,-27.058524891313
"OC1C(O)C=Cc2c1cccn2",4.94022665512495,-50.2096166136081
"Cc1ccc2c(c1)cccn2",17.4626515001326,-31.1187861665133
"C1CCC2(CC1)CO2",-1.30642542353304,36.0423636953695
"C1CC[C@H]2[C@@H](C1)O2",-0.218075317198636,37.8115295818605
"Cc1cc(C)cc(c1)C",-13.9476895488992,-14.5725854868835
"[O-][N+](=O)c1ccccc1Cl",12.5019507058485,-6.10449511084239
"Cc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-15.6683667091938,-37.9766173069511
"COP(=S)(SCn1nnc2c(c1=O)cccc2)OC",42.4179493139191,-13.2203520277233
"O=NN(CC(=O)O)CC(=O)O",21.1901437177252,26.9920483825662
"[O-][N+](=O)c1cc2ccc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]",22.4470610003419,-16.1837919152338
"COC(=O)/C(=C/c1ccco1)/[N+](=O)[O-]",30.9046507001221,29.0182794995919
"CC(=O)NNC(=O)c1ccccn1",9.31216884337227,-8.040822070904
"O=C1NC(=O)C(=C(Cl)Cl)C1Cl",-2.60542323410567,12.1756848959475
"Cc1cnc2c(n1)c1nc(n(c1cc2)C)N",45.4781717240811,-5.06614633998026
"Fc1cccc2c1c1cccnc1cc2",19.2204429995494,-30.4788458067494
"OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C",-46.3178473066228,-6.73553698253461
"CC(COC(=O)C(=C)C#N)C",8.25838494126751,52.2384030346463
"CC(=O)OCc1ccc(cc1)[N+](=O)[O-]",24.0621786488761,-8.27501475570509
"OC[C@]12[C@H](C=C(C(=O)[C@@H]1O)C)O[C@@H]1[C@]3([C@@]2(C)[C@@H](OC(=O)C)[C@@H]1O)OC3",-21.9178339842912,46.386200692058
"O=C(C1OC1)Nc1ccccc1",-4.47756784035793,7.88964740628534
"CC1=CC[C@H]2[C@H](C1)[C@H](CC=C2C)C(C)(C)C",-11.4715531241265,46.8464212005934
"COC(=O)[C@@]12O[C@@]2(C)[C@@](NC1=O)(C)O",-19.8190343145449,16.5455894723507
"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1",23.877491162479,-20.2479156738449
"Cn1cnc(c1Sc1[nH]cnc2-c1ncn2)[N+](=O)[O-]",49.6728670015889,11.8052301396451
"CCc1cccc(c1NC(=O)C)CC",-11.4081762036425,8.48254628148458
"O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(nc1=O)N)COP(=O)(O)O",44.2218693948261,18.0715580344939
"[O-][N+](=O)c1[nH]cnc1c1ccccc1",36.5509024618805,-16.3388912948379
"CCCC(=O)OCCC(C)C",-15.6808420554117,22.4107669317096
"CN(c1ccc(cc1)N=Nc1ccccc1C(=O)O)C",-1.04359356746596,-29.0868956850104
"[O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-]",17.625598470464,-15.0729560116117
"CCOCn1cc(F)c(=O)n(c1=O)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1",-9.44719540406796,-0.193134590987781
"O=CC(=C(Cl)Cl)Cl",-4.26488789020458,43.667788692329
"NC(=O)N/N=C/C(=O)O",19.3947294822748,8.85545312516912
"Fc1cnc2c(c1)c1ccccc1cc2",20.5864027942174,-30.7320148167674
"Clc1ccc(c(c1)Cl)C(=O)O",0.670208550046221,-5.17096330983813
"CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)NC(=O)C",-6.46000966216504,2.12823079158117
"OC/C=C/C1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21",-25.6027870439062,17.0760212907066
"Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N",45.4895335095374,-5.5903592019896
"CC(CC(C(=O)O)NC(=O)COc1ccc(cc1Cl)Cl)C",6.79943499570812,5.74008645876336
"Cc1ccc(c(c1)N)O",-3.85272100625649,-16.4619585912886
"ClCC1=CC(=O)OC1",0.415367649064685,54.4880363078346
"Nc1ccc(cc1)c1cc(Cl)c(c(c1)Cl)N",4.95921098314782,-10.9316053381305
"OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C(O4)(OC)CCC(COC3OC(CO)C(C(C3O)O)O)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O",-19.4396313859285,37.6674773071415
"COc1cc(N=Nc2ccc(cc2)N)c(cc1N=Nc1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C",4.0752884074366,-43.7944965872132
"CCOC(=O)N(CCOC(=O)C)N=O",18.2877284070373,14.058122306279
"[O-][N+](=O)c1cc(Cl)c(c(c1)[N+](=O)[O-])N",13.3838696410364,-7.08696633874932
"Cc1cc2cc3ccccc3c3c2c2c1cccc2cc3",-16.629440240448,-35.4098934029793
"CCOc1ccccc1N",2.05790907463301,-15.2513776267985
"CCOP(=O)(O/C(=C\Br)/c1ccc(cc1Cl)Cl)OCC",10.7709539696651,6.74625838255473
"O=C1NCCN1c1nccs1",33.0432717563374,-0.81963688236735
"OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)OC1OC(C)C(C(C1O)O)O",-19.4484280020658,37.6492451600139
"OC1c2ccccc2-c2c(C1O)c(Cl)c1c(c2)cccc1",-20.3099511062324,-40.8829115713384
"Oc1cc2cccc3c2c2c1c(ccc2cc3)[N+](=O)[O-]",25.6528201416771,-21.6146999705384
"Clc1cc(Cl)c2c(c1)c(/N=C/c1ccc(cc1)[N+](=O)[O-])sn2",53.9680984262497,-0.419097962449639
"OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",21.9185560339482,-8.32055342072329
"N#CC(=C(C#N)C#N)C#N",14.2784360535597,20.8270738949669
"CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F",29.560082882504,13.5256910428176
"C/C/1=C/CCC(=C)[C@H]2[C@@H](CC1)C(C2)(C)C",-11.4506617539402,46.8019536782059
"OC1c2cccc3c2c2c(C1O)c1ccccc1cc2cc3",-20.3579385907652,-40.8732039000577
"CCSCCOP(=S)(OCC)OCC",11.8024490613429,16.4050014767531
"Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N",-0.721048770541517,-23.9922271179396
"CC(=O)C(Cl)(Cl)Cl",-11.108660363994,30.2711792800869
"CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C",-21.2019998761395,-2.64319214016442
"NC1c2ccccc2-c2c1cccc2",-18.9674440515886,-32.9348712900611
"Cc1c[nH]cn1",44.7888853770809,-0.166115884929204
"CCCC[C@H](CN)CC",3.18623347557845,29.2853000604196
"c1ccc(cc1)Cc1ccc(cc1)C[C@H]1CO1",-29.2652040444141,-2.85834483096567
"Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N",28.8250173437049,3.91820747843797
"c1ccc2-c3c([C@@H]4[C@H](c2c1)O4)c1ccccc1c1c3cccc1",-22.8296851611241,-41.7330287583414
"C=C1[C@H]2CC[C@@H](C1(C)C)C2",-17.6898534926647,37.9221284218538
"C[C@@H]1CC[C@H](C(=O)C1)C(C)C",-13.2522207706393,30.8019266769367
"CC(=O)Nc1ccc2c(c1)nccc2",15.2251077460453,-32.7753443763514
"O[C@@H]1Cc2c3c1ccc1c3c3c(c2)cccc3cc1",-21.0594061551479,-38.3068489275319
"C[C@@H](Nc1ccc(cc1)N[C@@H](CCC(C)C)C)CCC(C)C",2.16225576905028,-23.3018476099433
"CC(=O)Nc1snc2c1cc(Cl)cc2",56.3662661931356,4.86041304585213
"OC(=O)c1cc(Cl)cc(c1)Cl",0.664570885069045,-5.8265272988033
"C=CC(=C)Cl",-4.61890292351024,44.2110271376081
"Cc1ccc(cc1)S(=O)(=O)OCC1OC1",-15.630576275233,-21.2400475931469
"C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C",-7.56924285665905,50.1131899771787
"[O-][N+](=Nc1ccc(c(c1)[N+](=O)[O-])C)c1ccc(c(c1)[N+](=O)[O-])C",8.85003536487003,-19.4462196830533
"Nc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N",4.58064001372969,-20.1660607420349
"CS(=O)(=O)OCCCNCCCOS(=O)(=O)C",-5.91934757753976,19.7712023385423
"COc1nsc2c1cc(cc2)[N+](=O)[O-]",15.5851756495451,-20.2410190407156
"C=CC=C",-4.48034281306975,47.2797294883435
"Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",19.4411975391575,-10.2563442197874
"C=CC(=O)NC(CC(=O)C)(C)C",-0.832999170333406,13.4266537398486
"CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC",10.7063556874696,13.8790266235891
"CCOP(=O)(SCCN(C(C)C)C(C)C)C",12.1539956242672,14.4684812435578
"COc1cc(CNC(=O)C(Br)C)ccc1O",-7.6458914976293,10.9135488143649
"CN1CN(C)CSC1=S",12.9508287549104,9.36740564694638
"CN1CN(C)CSC1=S",12.9495212615237,9.36680992787142
"[O-][N+](=O)c1cccc(c1C)N=[N+](c1cccc(c1C)[N+](=O)[O-])[O-]",9.57092837736955,-20.193340887064
"OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl",3.49991748479226,-4.50508978414728
"C=CCN(CC=C)N=O",21.422730496368,27.0483044449902
"OCc1ccc(cc1)F",-9.63578263816122,-13.6404959603474
"COc1cc(Cl)c(cc1Cl)OC",6.84525648910823,0.77418498259656
"CN(CCN(C)C)C",13.5247118643438,30.4034240771737
"Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(c2Br)Br)c1cc(Br)c(c(c1)Br)O",-13.9705533132511,-19.5780081325001
"NCC(=O)Nc1ccccc1",-4.69212061876412,7.44239140015953
"O[C@H]1C=Cc2c([C@@H]1O)ccc1c2cc2cccc3c2c1C=C3",0.206282133868346,-50.3338818682571
"N#Cc1cccc(c1)C#N",-7.52720632269101,-13.7335603504776
"c1ccc(cc1)Oc1ccccc1",-19.0794568289229,-8.38837366691046
"[O-][N+](=O)c1ccc2c(c1)cc[nH]2",30.1768773538776,-20.766320819866
"CC(CC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl)C",6.81596893637174,5.96718726010954
"Nc1ccc(cc1)c1ccc(c(c1)[N+](=O)[O-])N",20.1008190377204,-14.7014400582028
"O=C=Nc1cccc(c1C)N=C=O",-4.96359766937008,-31.8025907718517
"OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-14.0524444854667,-41.1760701552653
"ClCc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3",-11.1940400684762,-40.7285450320243
"c1ccc2c(c1)cc1c(c2)ccc2c1cccc2",-8.90191241105938,-35.4569020356567
"[O-][N+](=O)c1cc2ccccc2c2c1cccc2[N+](=O)[O-]",23.1223976885281,-18.5799966602064
"OCCNc1ccc(cc1)N=Nc1ccc(cc1)N(CCO)CCO",1.05449954921242,-26.2855574286227
"Cc1ccc(cc1)C(O)(C)C",-12.8404359594284,-14.7617811217151
"OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2NO",45.7941635582187,16.3242724278765
"[O-][N+](=O)c1ccc(cc1)S(=O)(=O)O",17.842396967594,-15.1480420828978
"OC(=O)C(Cc1ccc(c(c1)O)O)(N)C",-23.8440846477257,-4.92859541326695
"ClCc1ccccn1",13.4395293109415,-24.5542070086641
"c1cc2cc3ccc4c(c3c3c2c(c1)C1OC31)cccc4",-22.3268727423377,-41.8203416032398
"CC(=O)/C=C\c1ccccc1",-11.2727155953195,-6.97380488297776
"CCc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]",29.8244950648925,-3.29664383941855
"Clc1cccc(n1)C(Cl)(Cl)Cl",13.9888983748571,-1.74308858075968
"NC(=N)NC#N",25.1844433986619,22.0622354536497
"OCCN(C)C",11.6703700448102,30.3776590083026
"CCCCCOc1ccc(cc1)N=O",-24.2863041571632,5.2209891282711
"ClCCNc1ccc(cc1)C",-0.738673695340449,-20.5150491400293
"Cc1ccccc1O",-19.967695315217,-5.77633356462125
"BrCC(CCOP(=O)(OCCC(CBr)Br)OCCC(CBr)Br)Br",16.2871569097377,41.4062964427114
"COc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",21.7587817165724,-36.1967807353466
"N#CC(Cl)(Cl)Cl",-8.35860127627497,26.1103155770666
"O=C1C=CC(=O)c2c1c(O)ccc2",-22.7539153184275,-22.162906299353
"O=c1oc2ccc(cc2c2c1cccc2)[N+](=O)[O-]",20.1507082440548,-21.8899776797361
"Clc1ccc(c(c1)Cl)Cn1c(/C=N/OCc2ccccc2[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",32.2131770549017,-15.548203143037
"C[C@@H]1O[C@@H]1C",9.87276763566333,41.4208170407145
"ClCCN(c1ccc(cc1)C[C@H](C(=O)O)N)CCCl",4.05906957072564,6.53433517516844
"C[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)O",-19.3904100549509,-40.4546900936371
"Oc1ncc(c(n1)O)F",39.6835957539405,8.27623530168942
"CCCCSCCC(C(=O)O)N",5.24047130573832,16.4301444991244
"O=C1c2ccccc2C(=O)c2c1ccc(c2N)C",-40.9019855617927,-15.8858975220628
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O",18.3327034539551,-15.8682999390133
"O=C(C1=C(O)c2sccc2S(=O)(=O)N1C)Nc1ccccn1",12.6173114765563,-26.7535221599811
"CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC",5.1938874659463,-31.8075340486519
"COC(=O)C1(OC1(CC)C(O)C)C(=O)N",-19.9105422243786,16.779387008263
"Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N",1.73372862479009,-18.4878721558293
"Oc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",23.0508335527279,-12.6437432461279
"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",5.38356252707241,-43.0807220179537
"OC1C(O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]",26.3460387500599,-17.3881860093608
"Oc1ccc2c(c1)c1c(cc2)ccc2c1nc([nH]2)C",-9.91558461159341,-28.8015748518518
"c1ccc(cc1)c1nc2c(o1)cccc2",10.0216430421834,-37.9040787783261
"CC(ON(C(=O)c1ccccc1)OC(=O)C)C",-20.8293137726556,7.46963807304069
"CC(c1cc(ccc1N)c1ccccc1)C",4.31872465787175,-22.3232631566781
"ClCc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-11.1742241414162,-40.6406890132929
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cccc2)C",27.1482795375486,-42.2940989361501
"[O-][N+](=O)c1cc2c(cc1N)[nH]c1c2cccc1",31.7132685055182,-22.5814385356185
"CCS",9.40530574943275,24.820942192902
"FC(Br)(Cl)F",19.2671476058679,21.0148241211802
"N#N=NCc1ccccc1",-13.4530342756952,-8.80754145373428
"Cn1c2ccccc2c2c1cccc2",30.4137033564512,-29.6088976352666
"CC/C=C\C#N",14.1005260999796,20.9917534057831
"O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2",-7.32417440733202,-31.50557067634
"COc1cc2c(cc1OC)OC[C@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)C",-29.6190649224106,-8.83663114611922
"OCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-13.453536485364,-41.355205939074
"COC(=O)CCCC(=O)OC",-18.2257058880245,18.1936596591699
"NC(=N)c1ccccc1",-9.76772660927906,-9.23107092207707
"CN(c1ccc2c(c1)ccc([n+]2C)/C=C/c1cc(n(c1C)c1ccccc1)C)C",31.8887678674252,-27.8631974651937
"BrN1C(=O)CCC1=O",0.907100306157174,6.61004476272638
"S=c1c2cc3OCCOCCOCCOCCOCCOCCOc4cc1c(n(c2cc3)C)cc4",-26.6119648324688,3.11605927858188
"CNC(=O)NO",17.7253628493967,9.99387462108894
"Cc1ccc(c(c1)C(=O)O)[N+](=O)[O-]",11.4216353269599,-15.6207207684437
"[O-][N+](=O)c1ccc(cc1)O[C@@H]1OC1",13.0354128075426,-11.2429644392349
"NCCS(=O)(=O)O",9.87298461388629,24.1520893721659
"Nc1ccccc1S(=O)(=O)O",4.04406572318721,-35.9854146206217
"[O-][n+]1ncc2c(c1)nccc2",33.6150418940678,-13.1606014342377
"Cc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1",-15.1189949754823,-33.9812357412932
"Cc1ccc2c(c1)ccc1c2cc2ccccc2c1",-15.2620598458608,-33.7915596383304
"CN(N)C",11.5678446983828,25.831937630221
"c1ccc2-c3c(Cc2c1)ccc1c3c2ccccc2cc1",-17.2089702190737,-37.8781051232344
"c1ccc2c(c1)cncc2",17.378654572979,-36.2538750632274
"O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1",-9.6033049165316,11.7732613414194
"CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CCCC)CC",-14.9950589612059,25.2372857700156
"Nc1cccc(c1)S(=O)(=O)O",3.80354721711259,-36.1630935816365
"[O-][N+](=O)c1ccc2c(c1)CC=C2",11.6420168522198,-13.4137168598567
"OC(=O)CCN=N#N",2.19737148577077,17.8762366763157
"Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1c(O)ccc3c1cccc3)cccc2",1.08430741382021,-41.1317595066327
"OC1C2OC2c2c(C1O)c1ccc3c(c1cc2)cccc3",10.988113581626,-54.5902911643409
"OC(COc1ccc(cc1C1CCCC1)O)CNC(C)(C)C",-34.1928095358012,2.23690494320266
"CCCCC(CCCC)(CCC)S",1.81465175465778,29.6538411985278
"FC(c1ccccc1)(F)F",-3.54472169270896,-6.95686325378439
"O=C(c1ccccc1N)OC1CCCCC1",-12.8829052198844,3.75805163808721
"N#N=Nc1nc2c(n1C)c1ccccc1cc2",44.8297841565756,-11.7825146273094
"NC1CC(C)(C)N(C(C1)(C)C)O",-1.24565936871176,19.3513891265604
"ON1C(=O)CCC1=O",0.905934547658488,6.6145075606107
"CCOC(=O)CC(=O)C",-15.8874822488793,19.0398813347142
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-20.3603414336767,7.08349046296382
"C=C[C@H](c1ccc(c2c1cccc2)OC)OC(=O)C",-30.1140804873449,-7.13223110325274
"c1ccc2c(c1)ccc1c2c2C=CCc2cc1",-4.40941170538405,-48.8187501730101
"[O-][N+](=O)c1cc(ccc1O)c1cccc(c1O)[N+](=O)[O-]",26.482137347709,-15.1911053212485
"Nc1ccc(cc1)c1ccccc1",4.68581936928169,-20.5911988690345
"CCc1c2C3OC3c3c(-c2cc2c1cccc2)cccc3",-22.74081649863,-40.3064486425903
"OC(c1ccccc1)CN=N#N",-13.7911462107415,-8.28529465074881
"CC(Br)C",16.983919823369,40.2473796544257
"N#CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",16.8895468788281,-14.6837434211854
"OCCn1c(C)ncc1[N+](=O)[O-]",32.6250998642583,-8.66479427153997
"O=NSCC(C(=O)N(C(=O)CCC(C(=O)O)N)CC(=O)O)N",4.55385404978592,14.2315112463454
"NC(=O)N(c1ccccc1)c1ccccc1",18.3188961355166,6.73784209942765
"ONc1cccc2c1cccc2",-10.0186840325732,-24.1345379232627
"OC1C(O)C2OC2c2c1ccc1c2cc2c(n1)ccc1c2cccc1",10.4402908802022,-53.2611948964887
"C=CC(=O)OC[C@H]1CO1",5.26179700936446,54.3376323056143
"O=Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-7.26290539427638,-31.5144066664271
"CCCCCCc1ccc(cc1)c1ccc(cc1)C#N",-20.8536255120149,0.435563247848772
"SCCC(=O)N1C(CSC1c1ccccc1O)C(=O)O",-18.0722174940655,1.48964033393336
"CC1=CC(C)(C)Nc2c1cccc2",-4.14431121528483,-14.5249944746267
"CCCCCCCCCCCCCC(=O)O",0.221497353395052,24.3056938513925
"C[C@@H]1OCCc2c1cc1c(c2)C([C@@H](C1(C)C)C)(C)C",-22.0217376079073,2.76732984737477
"O=NN(C(=O)c1ccccc1)C",-8.5523242873431,-3.92844388754136
"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",-47.5616436372067,-3.66841376470106
"CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccc(cc1)O)c(c2)F",28.9109354766857,13.5208843787096
"NC(=O)N(c1ccccc1)c1ccc(cc1)C(=O)O",18.4449161259996,6.67954149547083
"OCCN(c1ccc(c(c1)Cl)N=Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-])CCO",13.5416062805813,-17.9234313687411
"COc1ccc2c(-c3nccc4c3c(C2=O)c(OC)c(c4)OC)c1",-30.3463349395915,-15.5055645243479
"Cc1cccc2c1ccc1c2ccc2c1cccc2",-17.9013254597779,-34.925006804598
"Cc1cnc2c(n1)c(C)cc1c2nc(n1C)N",45.4758379308781,-5.58637993823173
"Oc1cccc2c1cccn2",17.7047997993265,-32.7461708931729
"Oc1cc2cccc3c2c2c1cc1ccccc1c2cc3",-13.1486188209752,-28.5270724452505
"CN(CCNC(=O)c1cccc2c1oc(c2)c1ccccc1)C",9.97507629439103,-33.9810774327894
"O=c1oc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]",20.9156514626612,-21.8780677297897
"OCc1ccc2-c1cc(ccc2C)C(=C)C",-19.0365568332082,-29.0371327039779
"C[C@@H]1CC[C@H](CC1)C(C)C",-13.8247807953262,32.5997721304518
"O=C1C(=O)c2ccccc2-c2c1cccc2",-20.1880563270268,-23.4610948854847
"CC(=O)Nc1ccc2c3c1ccc1c3c(c(=O)c2=O)ccc1",-4.02697634390874,1.7860749623696
"ONc1ccc(cc1C(C)(C)C)c1ccccc1",-10.1563125882564,-24.1253088854774
"O/N=C/c1ccccn1",9.30231063234437,-7.87031080084956
"ClCCCCN(COC(=O)C)N=O",-11.1823776703163,23.4987544829714
"COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)C[C@@H](c1c(=O)o2)O)C=CO3",-42.2622942515234,-25.3483348888953
"CNC(=O)Oc1cccc2c1cccc2",-15.6805644249203,-2.8930681937075
"CNC(=O)Oc1cccc2c1cccc2",-15.6805461370738,-2.89318574444872
"Nc1cc(C)c(c(c1)[N+](=O)[O-])N",17.7961563807348,-8.24744239861523
"ClCc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-11.3032165023105,-40.6103575227606
"CC(=O)Nc1nc(NC(=O)C)nc(n1)c1ccc(o1)[N+](=O)[O-]",36.8799744028899,27.9050234254445
"BrC(C(Br)Br)Br",21.5119886858881,38.1029274227888
"Nc1cccc2c1ccc1c2cccc1",6.67239054665041,-22.6318182929675
"CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O",34.1377251880332,13.7384316966213
"Cc1ccccc1",-13.1605807007801,-14.0995882852044
"COc1nncc2c1cccn2",33.2063672751186,-12.9179993856937
"OCc1ccc(cc1)NNC(=O)CC[C@@H](C(=O)O)N",3.90339812685114,14.5818618664376
"[O-][N+](=O)c1c2C=CCCc2c2c3c1ccc1c3c(cc2)ccc1",25.6594679965724,-23.9296165594686
"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",-6.47985396607724,50.4239036916949
"O=Nc1n(C)cnc1c1ccccc1",37.8038378376918,-17.444646752086
"c1ccc2c(c1)c1ccc3c(c1cc2)cccn3",19.0963642470791,-31.5663916379558
"C1C2SCC=CN2C1=O",-5.13720204812165,14.1956513578057
"CSCCC=O",-2.90013041293208,30.9915385240968
"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",22.7761043219352,42.2121334792458
"[O-][N+](=O)c1cc2c(cc1O)[nH]c1c2cccc1",32.1218470281929,-22.1114534949914
"[O-][N+](=O)c1ccc(o1)/C=C(/C(=O)OC)\C",32.1404412436722,29.0629075566979
"COc1cccc2c1C(=O)c1c(C2=O)cccc1",-40.4629850119856,-13.2440619261284
"CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C",-2.16573864183835,-27.044372591573
"CCCCCCNCCCCCC",4.80247245370688,28.6276749635059
"O=C1[C@@]2(C)CC[C@@H](C1(C)C)C2",-17.5271987806093,37.7738875483129
"ClC(=C)C=O",-4.51722078500598,43.909589375261
"[O-][N+](=O)c1c2ccccc2cc2c1cccc2",25.1822164739745,-18.3875857164409
"CC(CCCCCOC(=O)Cc1cc(Cl)c(cc1Cl)Cl)C",-11.4224672489193,20.3685461681107
"N#CC1=C(SCCS1)C#N",14.2590364965432,20.8599455887001
"BrC(C=O)CBr",13.8399352153095,43.2417013934945
"[O-][N+](=O)c1ccc(c(c1)O)N",14.2679697722403,-8.95328077022799
"Cc1ccc(o1)C=O",-12.2659418426843,14.7257106030927
"O=CN(N=O)C",20.8150969266611,12.7389092150182
"OCC(C(CO)O)O",7.35310231293366,39.7966006119838
"c1ccc(cc1)NN=Nc1ccccc1",2.32319234445148,-31.6374602896194
"Clc1ccc(cn1)Cl",13.4506916668906,-1.08584923517682
"OC(=O)C1=CC(N(C1(C)C)O)(C)C",-5.8793477089522,41.3565844895128
"CC(CN(CC(C)C)N)C",10.7788434121583,26.2512592175695
"Cc1cc(C)c2c(n1)cc(c(c2)C)N",26.8128355045259,-29.5302810633673
"N#Cc1ccc(cc1)C[C@]12C[C@@H](CN2C(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)N=[N+]=[N-]",2.9026632724568,3.85437382267704
"Cc1ccc(c(c1)[N+](=O)[O-])C",19.7358318498212,-9.4720186218499
"O=C1C=CC(=O)C=C1c1ccccc1",-10.0770807543431,37.8473403995958
"O=C(c1ccccc1)N(OC(=O)C)OCc1ccc(cc1)C(C)(C)C",-20.3407312366855,7.05670545753654
"CC(=O)Nc1scc(n1)c1scc(c1)[N+](=O)[O-]",33.1515899580467,-3.78557123982847
"CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC",16.3496116054274,-5.58989314589033
"CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC",16.3498744783071,-5.58984221701344
"OC(=O)c1ccco1",-11.0809596716547,15.524545114914
"[O-][N+](=O)OOC(=O)C",-20.1578748044291,20.0078989836851
"Cc1ccccc1N=Nc1c(O)ccc2c1cccc2",-0.818384387239702,-41.5911213768105
"OC(=O)CCC(=O)OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl",25.0172882160023,-10.1530610281336
"CCOC(=O)CC(C)C",-15.3567736207728,21.0263450662598
"COc1nsc2c1cc(N)cc2",15.389479510108,-20.3744520674009
"O=NN(C(=N)N[N+](=O)[O-])C",26.8664488301243,23.069291244533
"O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(cc1)[N+](=O)[O-]",-21.572478355,-14.860197677261
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)cc1c(c2)c2ccccc2cc1",11.0879796953192,-55.1840437125128
"OCc1ccc2c(c1)c(C)c1c(-c3ccccc3C3C1O3)n2",21.9697247692518,-39.7713946464905
"Fc1cccc2c1cc1-c3cccc4c3c(-c1c2)ccc4",-8.90558451741793,-38.5442694612595
"Fc1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1",-8.90548081809366,-38.5450233183211
"Br[C@H](CBr)COC(=O)C=C",5.6746451402059,53.9862740334261
"CC(=O)Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-0.234827875923718,-30.4466386075287
"Oc1ccccc1Cl",6.32865343321492,-1.17689078020421
"Nc1cc2ccccc2c2c1cccc2",6.28919100841091,-22.2491774548565
"[O-][N+](=O)c1cccc2c1c1cccc(c1c(c2)[N+](=O)[O-])[N+](=O)[O-]",22.9835776889404,-18.7271257066583
"OCCN(N=O)CCO",22.758297050967,27.1048690716066
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccc(cc1)[N+](=O)[O-]",29.7847556056167,-3.43086321804922
"C=CC(=O)OCCN(C)C",5.16557381753986,54.260766109185
"ClCCNCCCl",15.2123244866431,32.625061572285
"O=C(Nc1cc(Cl)c(c(c1)Cl)Cl)CCC(=O)O",2.15782055765381,5.71065971556383
"COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N(C)CC3",-31.8510180985051,-13.5095482590889
"Fc1ccc(c2c1ccc1c2cccn1)F",19.2044315518783,-30.2965695864416
"COc1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1",-26.5728098292373,-14.9388472644149
"Clc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2",14.2205346147344,-27.5870724148236
"C1OCCO1",7.45937812029144,34.9873959414792
"CNc1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(C)C",-0.375109998221876,-34.0409114057405
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)N(C(=O)C)OC(=O)C",-3.8762942582423,-36.0337947945118
"BrCC(CBr)Br",16.7713691738952,40.8070070471449
"[O-][N+](=O)c1ccc2-c3c(C(=O)c2c1)cccc3",18.0812509348716,-18.0250015203589
"CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O",-0.49930698050309,24.5300969094137
"CC(=O)Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.0070357033798,28.3157988507734
"CC(=O)Nc1ccnc2c1cccc2",15.5137282382628,-33.1149185291974
"CNP(=S)(N1CC1)N1CC1",27.9407633175343,18.5130820368594
"BrCc1c2ccc3c4c2c2c5c1cccc5ccc2cc4ccc3",-13.7279487669952,-37.8660028731841
"ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl",4.06336629410683,6.31238680178302
"Nc1ccc2c(c1)nc1c(n2)c(N)ccc1",38.2734928405039,-10.6650514560999
"CSCC(C(=O)NC(C(C(=O)N1CSCC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)COc1cccc2c1ccnc2",5.39708624626948,7.77018097913837
"CCCCN(CCCO)N=O",24.3054616186177,28.6933157296607
"[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])O",15.1000615982032,-7.90705806562324
"CC(Br)Br",21.5154149357835,38.1000671004673
"BrCCOC(=O)C=C",5.61954469508777,54.0744854206263
"Cl/C(=C(\C(F)(F)F)/Cl)/SSc1ccccc1[N+](=O)[O-]",16.4709532357852,-16.9327722227486
"OCCCCO",5.31067464733782,31.2607523219273
"Cc1nc2c(nc1C)c(C)cc1c2nc(n1C)N",45.3221580354317,-5.92017803982468
"COP(=S)(OC)Cl",12.066857195514,18.1147904126385
"O=C(c1ccc(cc1)Cl)NCOC(=O)C",-0.64396267234899,-2.100919927658
"[O-][N+](=O)c1c(nc2n1CCS2)c1ccc(cc1)[N+](=O)[O-]",35.2269625349519,-16.1410830279704
"COc1cccc(c1O)C=O",-25.5896201881596,-10.0571453923823
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1s2",19.8838102975129,-17.1112417003285
"OCCc1c[nH]c2c1cccc2CC",17.0092058413068,-44.1629260654638
"CC12OOC2(C)c2c(O1)cccc2",-31.5872054350742,-23.0921074760202
"COC(=O)c1ccccc1N",-12.5281659382133,3.01292637310417
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)ccc1",23.8790698202292,-20.2484095251836
"O=Cc1ccc(cc1)[N+](=O)[O-]",10.3959329685099,-13.6209311368203
"Cc1ccc(cc1)S(=O)(=O)NC1CCCCC1",-9.83730762571462,-19.1008904303442
"ICI",16.936982354094,20.5846013064595
"CN1CCN(CC1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O",34.115690222503,13.7352670363169
"N#N=NCC(C(=O)O)NC(=O)OC(C)(C)C",0.737291358042197,17.3164399201915
"ClC([C@@H](c1ccccc1Cl)c1ccc(cc1)Cl)Cl",3.80949400774424,-5.27791583433588
"BrC(C1=C(Br)C(=O)OC1O)Br",-0.0817816953056237,54.8601498683256
"CC(=O)Nc1cccc(c1C(=O)O)N",-5.49643098450647,4.56918634229151
"OCCNC(=O)c1c(C)[n+]([O-])c2c([n+]1[O-])cccc2",37.4248987502014,-13.3893327215552
"CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O",-34.7615683491048,-8.95006904252837
"C/C=C\C=O",-3.27387214737932,45.8722362183711
"OC1C(O)c2ccc3c4c2c2=C1c1ccccc1-c2cc4ccc3",0.199782520351135,-49.8749900820247
"OC(=O)/C=C/c1ccc(c(c1)O)O",-27.3867544992173,-9.41389336178818
"Fc1cnc2c(c1)c(F)ccc2",20.6042719181394,-30.4959578006446
"N#CCCC(=O)CCc1ccc(cc1)C(=O)O",-4.55899594286238,-8.81196031368748
"CCCCCl",2.57425619598474,30.3934964844468
"NNCCO",11.2955444035751,29.8953952278522
"COc1cc(cc(c1O)OC)C(=O)C",-27.760035679147,-10.038092315334
"N#Cc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",12.645825051415,-13.4971200613449
"ClC(C[C@@H]1OC1)(Cl)Cl",3.04837131599497,36.702411850024
"CC(=O)OC=C",-20.3865984046669,20.0322975524064
"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",6.08603114870363,39.9166208252548
"C1CCc2c(C1)ccc1c2cc2-c3ccccc3CCc2c1",-19.5407128084241,-37.3627128370902
"[O-][N+](=O)c1cccc(c1N)C",19.6234418631454,-9.54312801171177
"ClCC12C(Cl)C(C(C2(CCl)CCl)CC1(Cl)Cl)Cl",18.5631641675892,37.9466321878622
"C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C",18.0518373793959,51.2480697389048
"CCCN(CCCC(=O)O)N=O",25.6457979413734,27.7657975319399
"OC1C=Cc2c(C1O)cc(c1c2cc2ccccc2c1)C",1.30322068093511,-50.8611161939504
"CCCCO",4.56943761490861,31.332455403381
"ICCc1ccccc1",-16.970116859818,-9.92728033913492
"O=NN(C(=O)O/N=C(\SC)/C)C",16.2671212118716,12.9881087421516
"O=C(c1ccc(c(c1)Cl)Cl)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1ccc(c(c1)Cl)Cl",42.1744948919056,-30.8097346555683
"ClC(=C(c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl)Cl",8.17237799974528,-4.30267770685775
"CCCCCCCCSCN1C=CN(C1)C",1.03966690950844,29.1031786162367
"O1C2C1c1cccc3c1-c1c2cccc1C1C3O1",-23.8905123638318,-41.2529520006457
"O=S1(=O)CC=CC1",-2.87049974384109,21.1275508342317
"CCCCCCC=C",-1.36852338077659,28.1879965354786
"CCCCC1CO1",2.25515052285183,35.6916134342437
"S=P(N1CC1)(N1CC1)N1CC1",27.9581579696996,18.5994360748647
"Fc1c(F)c(F)c(c(c1F)Cl)F",9.40912112103745,-3.27668369709352
"CNP(=O)(N(C)C)N(C)C",27.6546353235247,17.578740905338
"Brc1cc(Br)cc(c1c1c(Br)cc(cc1Br)Br)Br",-12.4126433544443,-19.7891174116187
"CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)C)cccc3",-7.09330787809364,1.52686454311834
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1o2)[N+](=O)[O-]",19.1265074912502,-21.9974708917402
"ClCC#N",-8.35855558630877,26.1081791703474
"CN(CCN(c1ccccn1)Cc1cccs1)C",10.5862735084126,-25.4513639605438
"O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl",-22.1170182008335,-23.0316378947297
"[O-][N+](=O)c1cc2ccccc2c2c1cccc2",23.5518717088698,-18.2713745556715
"Oc1ccc(c2c1c(O)c1ccccc1c2O)O",-14.7276308399416,-27.3276811130285
"C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@H](CC1CC(=O)NC(=O)C1)O",-14.4578593822968,33.1276855490418
"OC(=O)c1cccc(c1)[N+](=O)[O-]",11.0618281585785,-14.9140766303256
"Clc1ccc(cc1N)C(F)(F)F",3.14987650527843,-9.320080807749
"c1cnc2c(c1)C1OC1CC2",11.3411831239933,-50.4674596655409
"CCCCOC(=O)/C=C\C(=O)OCCCC",4.58640840469779,52.7029644670442
"CCCCN(CCCC(=O)O)N=O",25.4772326966868,28.0506396371298
"Nc1ccc(cc1Cl)Cc1cc(O)c(c(c1)Cl)N",3.2479778098636,-11.2881021649907
"C1CCC2(CO1)CO2",5.87606472297331,35.0457903050756
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc2ccccc2c1C",1.10981157719556,-50.749493410689
"CCSc1cc(ccc1N)Cc1ccc(c(c1)SCC)N",-0.981009865449253,-17.881176456802
"CC([N+](=O)[O-])(C)C",26.3670811411493,38.167563503033
"CCCCCCCCCC=C",-1.36848481446813,28.1895782851695
"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",-18.07914811909,28.7798201729609
"[O-][N+](=O)c1cc(cc2c1cccc2)[N+](=O)[O-]",21.1753234130955,-18.6359883024133
"CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C",-19.6253663318596,2.39665109443034
"OCC(CBr)(CBr)CBr",13.0644643442122,40.253224134915
"Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C",24.8948841636692,-37.8829717977158
"[O-][n+]1ncc2c(c1)ccnc2",31.517877441879,-12.5051279883787
"COc1ccc(cc1)N=O",-7.52504361143724,-28.348903315245
"CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC",13.1350126893905,12.9852326249694
"N#CCCCCC#N",-7.37698021050731,26.1877870312703
"COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",8.05205750369457,-2.9323627763532
"ONc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",3.2393561868438,-11.205435636325
"COc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",12.510074613325,-10.0667485816742
"COc1ccc2c3c1cccc3OC(=C2)[N+](=O)[O-]",-17.2310016303131,-25.070552968231
"[O-][N+](=O)c1cc[n+](c2c1cccc2)[O-]",22.3281022486975,-27.7126202691221
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C",-19.4655735025436,11.1048855210563
"CC(OC[C@@H]1OC1)C",4.74420998843803,37.564751224958
"Cc1ccccc1Cl",3.60452721217417,-6.25120558038416
"O=C1OC2=CCO[C@H](C2=C1)O",0.650888861869606,53.4898936340694
"O=C=Nc1ccc(cc1)N=C=O",-4.95673751239485,-31.8132450227283
"COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC",-7.54148695766204,-3.22868666585115
"CCCCOCCOCCOCCCC",5.27417684389537,33.587384282604
"C=Cc1ccccn1",9.26643394659145,-8.09849580591896
"CN(CCOC(=O)C(=C)C)C",5.59101388425806,49.8920611728669
"ClCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCCl",44.2464684230651,-30.2785256650031
"COc1cccc2c1C1(C)OOC1(O2)C",-31.6136271199636,-23.219510151087
"Cc1cnc2c(n1)c(C)c1c(c2)nc(n1C)N",45.4807709352657,-5.38554099203884
"Cc1ccc2c3c1ccc1c3c(C2)ccc1",-17.5058259796678,-36.755748579748
"Cc1cnc2c(n1)c1nc(n(c1c(c2C)C)C)N",45.4683187598947,-5.50404284580226
"Cc1ccc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",-15.119259604859,-33.9800255259324
"CN(CCNC(=O)c1cccc2c1ncc1c2cccc1)C",10.7041028176325,-33.3874529806531
"N#N=Nc1nc2c(n1C)cc(cn2)c1ccccc1",46.9352492890826,-12.6638674844526
"Fc1cccc(c1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.8025620439068,-3.41772706883278
"Br/C(=C\c1ccccc1)/[N+](=O)[O-]",-10.2278511826737,-7.67798411559789
"CC(Cl)C",16.7095111119606,37.006732046932
"CCO",9.16291244809755,33.3120842961336
"O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1",-21.7388851112942,-22.9297270482162
"OC(=O)C[C@@H](C(=O)O)C",1.10404453026387,21.557050727423
"OC[C@@H]1SCCN1N=O",20.3363310667502,28.8230221895292
"OCCNC(=O)C(O)C",-3.50937072593024,18.508828166338
"Cc1cc2c(c3c1cccc3)ccc1c2cccc1",-16.8105438304278,-34.9497818138039
"O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1cc(Cl)c(cc1Cl)Cl",6.29853009185636,6.57419634085044
"OC1C(O)C=Cc2c1cc1ccc3c4c1c2ccc4ccc3O",-0.219503830138692,-51.3681470197359
"Cc1c(C)c2nccnc2c2c1n(C)c(n2)N",45.4472830545812,-6.08385153401489
"CC(=O)OCCOCCOCCOC(=O)C",-17.0081179412226,21.100709813888
"CC(OOC(C)(C)C)(CCC(OOC(C)(C)C)(C)C)C",-11.9602297501975,34.2830718317844
"Oc1ccc(cc1O)C(C)(C)C",-22.159096082351,-4.05630305028758
"Clc1ccc2c(c1)cccc2",5.69747388613391,-5.75771192768279
"CCCCCC(=O)OCC",-15.5436428449984,24.1925981353862
"OCC(C)C",2.92956694813785,32.52210567515
"OC(=O)C(CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])N",16.6931680141447,-14.8426128290429
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)Cl",-6.38809532418082,1.27683507329102
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCC",32.488198447634,29.8993100849811
"O=Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",3.24511899522848,-11.2019901703129
"c1ccc2c(c1)c1ccc3c4c1c(c2)c1ccccc1c4ccc3",-9.46682291511959,-35.9775222824551
"COS(=O)(=O)C(F)(F)F",-6.84142838986369,19.2696018024879
"NNC(=O)c1ccncc1",16.3649235135401,-1.39531060827201
"CCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-29.7863791867144,-38.079390315867
"COc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)ccc(c1OC)Cl",-41.0875820728962,-26.5015993819995
"c1ccc2c(n1)c1ccc3c(c1cc2)cccn3",18.3018944973897,-30.8964380541478
"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",3.71649899208362,-41.4582568219486
"C[C@H](C(=O)NCC(=O)O)S",4.18706166997268,12.4330367116415
"COc1c2c(ccc(c2cc(c1c1cc(OC(=O)C)c2c(c1OC(=O)C)cc(cc2OC)C)C)OC(=O)C)OC(=O)C",-35.1752645643877,-20.2729931926867
"OC(=O)Cc1ccccc1[N+](=O)[O-]",22.8143019345371,-10.0410377691493
"OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C",-15.6021805042764,-10.3790124024363
"CCN(CCC[C@H](Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC",38.5666194671871,-23.1044107414018
"COS(=O)(=O)C",-6.64784760690038,19.5572988100368
"Nc1ccc2c(c1)c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",4.36309145712683,-43.2725450825928
"[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3",25.1352054663341,-18.4390979492982
"OS(=O)(=O)c1cc(ccc1/C=C/c1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1",5.73852917846697,-36.0248721712292
"FC(C(F)(F)F)Cl",15.1854149348512,25.2983600170106
"CCCCCCCCCCCCOS(=O)(=O)O",0.973737531923428,31.6065828080716
"C[C@@H]1CCC(=C(C)C)C(=O)C1",-9.87567592423829,45.8552104708387
"CC(=O)c1cccc2c1OC1(C2(C)OO1)C",-31.5447885760625,-23.288541979432
"BrCc1c2ccccc2cc2c1c1ccccc1cc2",-13.9408166476283,-37.9381922921295
"ClCC=O",-4.02556880278685,31.5033824015911
"CCC(Nc1snc2c1cccc2)C",57.8405397458175,1.2567918961939
"OCc1cc2ncc(nc2c2c1n(C)c(n2)N)C",45.527377684312,-5.40259223605582
"NC(=O)Nc1ccc(cc1)C",16.7814037978901,7.42995108857089
"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",-42.7009417218951,-9.83336193835469
"ClCCC(=O)N(c1snc2c1cccc2)C",58.1489293804474,3.85113016381409
"CNC(=O)[C@H](SCCSP(=O)(OC)OC)C",10.7131710079394,17.0958218280155
"NC(=O)Nc1cccc2c1nccc2",15.1913129012732,-31.8816076858517
"c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4cc1c3cccc1",-9.46844746459055,-35.9763234972444
"OC1C2OC2c2c(C1O)ccc1c2cc2cccc3c2c1C=C3",9.95677031721009,-54.4442719511152
"CC1CCCO1",3.79249795975878,35.2979065440788
"O=C(C(Cl)(Cl)Cl)Nc1snc2c1cc(C)cc2",57.1576472740324,5.51833887727043
"NC(=O)N",19.3099852331223,9.07040266884272
"Oc1ccc(cc1)[N+](=O)[O-]",14.4368034899931,-10.4872814858523
"C[C@H]1CC(=O)O1",-18.5382371402438,20.0900559296259
"CSCCC(C(=O)O)N",5.28431077848506,16.5207590158021
"O=c1c2cccc3c2c2c(c1=O)c(ccc2cc3)[N+](=O)[O-]",23.2790523973438,-21.434650461572
"ONc1nc2c(n1C)ccc1c2nc(C)cn1",45.5982327310969,-4.34637972140788
"ClC(C(=CC(=O)O)C(Cl)Cl)Cl",-4.69400029176433,40.6721211870577
"O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl",2.39650413161799,4.25975164837944
"CC1(C)C2CCC3(C1C2)CO3",-14.342829839823,35.8652363496333
"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",3.49357414949409,-40.2994219827356
"Ic1ccc2c(c1)c(N)c1c(n2)cccc1",27.7116340986378,-32.9115949389349
"O=NN(C(=O)N)CC(=O)O",21.1643371017994,10.6633919134649
"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",-27.5919279150234,33.8198988538699
"CCCCCC[N+](=O)[O-]",26.3164305188515,37.0265261084429
"CN(C(=O)OCC)N=O",18.2970769202373,14.0054164074108
"O=C(N(OC(=O)c1ccccc1)OCc1ccccc1)c1ccccc1",-19.4840771115524,6.22355555416689
"COC(=O)c1ccc(cc1)N=Nc1ccc(cc1)N(OC(=O)C)C",-4.0757138682535,-25.442144368223
"CC(=O)OCC12OOC2(C)c2c(O1)cccc2",-31.5323492414395,-22.7830606240859
"CCOC(=O)C1OC1C(=O)NC(C(=O)NCCC(C)C)CC(C)C",-12.5854766758477,18.6782739630878
"[O-][N+](=O)c1nccn1C",42.1084075392295,-2.88806072568518
"Fc1ccc(c(c1)[N+](=O)[O-])F",15.3655513721267,-15.0533378059947
"CCCN=NC(OO)(C)C",16.6060961966175,29.2448956346316
"Fc1ccc2c(c1)nccc2",19.1667576959693,-29.4378795906598
"BrC=C",29.6552372632723,18.8385004611266
"O=NN([C@@H](c1ccccc1)OC(=O)C)C",-11.6572052886379,23.6239727703139
"O=C/C=C\c1ccco1",-10.8833810582754,15.7021334251165
"N[C@H](C(=O)O)CCC(=O)NNc1ccccc1",3.97392307688685,14.6177350211816
"Cc1cc(ccc1N)N=Nc1ccccc1C",-2.22871041642485,-22.9954337374195
"CCOC(=O)[C@@H](c1ccccc1)SP(=S)(OC)OC",-13.4726146995215,19.944570400936
"C[n+]1c2ccccc2cc2c1cccc2",30.1419460952719,-29.5466702961277
"Cc1cc(N)cc(c1)N",-3.31457075694551,-17.7525250595832
"N#CC(C(C#N)(C)C)(C)C",-8.35834789285012,26.1084244221349
"Cc1ccc(c(c1)C)[N+](=O)[O-]",19.9347557571081,-9.328136520922
"CN(c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)O)C",-0.285390223571695,-29.4561347431905
"CC(c1ccc(c(c1)O)C)C",-20.2650353468233,-5.07579845904038
"Oc1cccc2c1C(=O)c1ccccc1C2=O",-40.6444397065176,-12.3042048586979
"NCCNc1cccc2c1cccc2",6.80804873773273,-23.5961058527606
"SC[C@H]([C@@H]1CC[C@H]([C@@H](C1)S)C)C",-13.7662258717602,32.3423159778928
"CN(C[C@@H](Cl)C)C",16.7840011725121,36.5874286590311
"COc1cccc(c1)[N+](=O)[O-]",12.7055810280741,-10.9651547655692
"OCc1c(OC2OC(COC3OCC(C(C3O)O)O)C(C(C2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-43.1892612292551,-9.85806482574867
"OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C",-37.192598001902,-14.5025303494182
"CCOC(=O)C[C@@H](C(=O)OCC)S[P@](=O)(SC)OC",-13.4574703663631,20.2518864800348
"C#C[C@](c1ccc(c(c1)C)C)(c1ccccc1)OC(=O)NC1CCCCC1",-13.7990103320644,-6.44552363351086
"COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",-14.7374724127638,3.20604738449598
"ClCC(=O)Nc1c(CC)cccc1CC",-11.5231090905949,8.57658802738208
"NN(C(=O)C)C(=O)C",-3.92300977127191,11.6251117497107
"Nc1ccc2c(n1)n1ccccc1n2",45.0506776241086,-19.1872321249158
"OCCc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1[N+](=O)[O-])O",-42.53151017808,-13.9221971094728
"OCCN(c1ccc2c(c1)cccc2)CCO",4.70309175484571,-25.1195669042319
"O=C(c1ccccc1)c1ccccc1",-38.6516421102081,-14.7640396517077
"OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C",-24.9103874582184,39.1992245619318
"O=CN(c1ccc(cc1)Oc1ccc(cc1)Cl)O",0.354174155449474,2.83066902844898
"CC(=O)OO",-20.1735848608179,20.0413580798607
"COCCOCCOC",8.87905461718779,35.5951487911661
"Nc1ccc2c(n1)[nH]c1c2cccc1",24.6066271946641,-33.7674531218089
"OC(=O)CCCC[C@H]1SSCC1",-0.095657894403524,23.6629905065902
"Cc1c(C)cccc1N=Nc1c(O)ccc2c1cccc2",-0.835784851256748,-41.6204447243378
"SCCc1cnccn1",44.1307543617362,-0.895801832144909
"Nc1nc(nc(n1)N)c1ccc(o1)[N+](=O)[O-]",36.900631026823,27.9278524167892
"CNCC(=O)O",5.69465985127481,22.5969563783627
"N/N=c/1\sc2c(n1C)cccc2",37.6181038065738,-6.74290556702868
"Oc1cccc2c1ccc1c2ccc2c1cccc2",-13.977989533427,-27.6830587060506
"OC(=O)CCC(C1CCC2C1(C)CCC1C2C(=O)CC2C1(C)CCC(=O)C2)C",-17.7517955891014,35.4435480001449
"OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O",-29.0278323026089,4.23630630922418
"O=C/C=C/c1ccccc1Cl",-0.655378071687986,-4.27073358872456
"CC(CCCC(C1CCC2C1(C)CCC1C2CC(C2(C1(C)CCC(C2)O)O)O)C)C",-16.995705305498,34.5184582500922
"NC1CCCC(C1)N",-1.19118916367146,33.5083471357465
"c1ccc2c(c1)c1ccc3c4c1c1c2cccc1cc4C=C3",-7.12818586340657,-43.8367122386806
"CCCC(=O)C1c2cccc(c2C(=O)c2c1cccc2O)O",-38.1207597145669,-12.5948460259265
"CC(=C)[C@@H]1CC=C([C@H](C1)O)C",-10.8844111958389,47.7416086696737
"C=CCOC(=O)CC(C)C",-18.3957396381722,23.2722566988518
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1",38.2333999095008,0.650989971995926
"BrCc1ccc(cc1)[N+](=O)[O-]",22.0755367158946,-10.8882266439216
"[O-][N+](=O)c1cc2c(C(C(=O)OCC)C#N)snc2cc1",28.8991076988467,-18.1971881131055
"Fc1ccc(cc1)/C=C/C(=O)c1ccccc1",-19.7757416782656,-21.0962017714774
"OC(=O)CCc1c[nH]c2c1cccc2",17.2543453565142,-39.9805966460029
"OCc1ccnc2c1cccc2",18.257318652098,-33.543805309844
"O=CN(C(=O)N(C)C)C",15.1624503938445,8.94952367050315
"ONc1ncnc2c1ncn2C",46.505426926674,11.7280066106093
"O=C1OC(=O)c2c1cccc2",-14.0523325562283,2.43528766286855
"N#Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",12.6362536657815,-13.4764318583852
"OCc1ccc2c3c1-c1ccccc1-c3ccc2",-13.8898392660026,-41.168351172675
"NC(=O)OCC1C(NC(=O)/C(=N\OCC(=O)O)/c2csc(n2)N)C(=O)N1S(=O)(=O)O",9.38735620249214,11.2668399023992
"[O-][N+](=O)c1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]",27.3034903185902,-36.5826666406615
"NC(C(=O)O)CSC(=O)NCCCl",6.32789501895993,15.1213796339309
"[O-][N+](=O)c1ccc2c(c1)cc1c(c2)cccc1",21.8218384652578,-16.1611030372062
"CCCCOCCOCCSC#N",5.70037873210586,33.4336832316917
"c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1",20.9026480381444,-35.5485403580566
"CCCCN",3.797824049308,28.3082909457871
"[O-][N+](=O)c1c(cc2c3c1-c1ccccc1-c3ccc2)[N+](=O)[O-]",23.4915895007475,-17.19807063945
"O(Cc1ccccc1)CC1OC1",-28.5638536275835,-0.387805149043759
"Nc1scc(n1)c1cccnc1",33.2909679198173,-5.60797991155624
"O=C(Cc1ccccc1)OCc1ccccc1",-22.8813127690506,16.8352294641376
"O=NN(C(=O)Oc1ccc(c(c1C)C)C)C",-15.6601518693443,-4.09671006889007
"O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1",-26.2972875405718,6.15908055204726
"[O-][N+](=O)c1ccc2c3c1cccc3C=C2",21.6814160942945,-20.340055640469
"ClCc1cccnc1",15.9992715980414,0.626553154402057
"N[C@@H]1C[C@H]1c1ccccc1",-14.2157899253075,-10.1892331203498
"Cc1cccc2c1ccc1c2cc2c(c1)cccc2",-17.7314108797256,-35.1830989271721
"ClCc1ccccc1",-10.1346162544416,-11.9512773139377
"FC(c1cccc(c1)CN1C2C1c1ccccc1-c1c2cccc1)(F)F",-24.2187711534229,-30.5233912074166
"O=CN(c1ccc(cc1)[N+](=O)[O-])O",-0.35158808869166,2.39568116471225
"COC(=O)C(Cl)C",-18.2248071962147,18.0416298221176
"CN(CC/C=C\1/c2ccccc2OCc2c1cccc2)C",-18.4742757186589,-11.6201231875319
"C[C@H](CCc1ccccc1)NC[C@H](c1ccc(c(c1)C(=O)N)O)O",-24.948607116752,-3.25753958545855
"CCN(CCCC(=O)O)N=O",25.6793302332145,27.6165275647508
"CC(=O)OCc1cccc(c1)[N+](=O)[O-]",24.0470466705394,-8.28914966250546
"OCCc1ccc(cc1)[N+](=O)[O-]",20.9985870142839,-11.3354449568625
"NCC=C",-7.37085310856699,29.3877735251274
"CCc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-29.1635189996706,-38.0895457886832
"COc1cc2-c3c4OCOc4cc4c3C(Cc2cc1OC)N(C)CC4",-34.2008901686628,-5.05221703257334
"C[N+]1=CC=C(CC1)c1ccccc1",-17.3688788483374,-13.548655818836
"Oc1cccc2c1nccc2",15.8481343276996,-30.182535881684
"O=NN(C(=O)C)C",20.7255338711771,12.623070683268
"c1cc2ccc3c4c2c(c1)ccc4c1c2c3cccc2C=C1",-7.21354031461576,-43.5419276083472
"Clc1ccc2c3c1ccc1c3c(cc2)ccc1",-5.99226578113336,-38.219057946744
"CCC(COC(=O)c1ccccc1C(=O)O)CCC(=O)C",-14.8948736294112,6.4941130019897
"CCN(C(=O)c1cccc(c1)C)CC",-7.43175624109011,-8.26861952076306
"Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)cc(c4)Cl)/C(=O)c2c(c1)C",4.64240447913229,0.0370027617068146
"OC1C2OC2c2c(C1O)ccc1c2c(C)ccc1C",11.9856327219797,-54.522631759787
"Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1",-15.2626335392222,-33.7916627897581
"[O-][N+](=O)c1ccc(c(c1)Cl)Cl",12.2084406860716,-6.50673582108154
"Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2",4.69673181321863,-21.0522105994218
"OC1c2cc3ccc4c5c3c(c2C(C(C1O)S(=O)(=O)O)O)ccc5ccc4",10.4374101983187,-55.6957839503833
"ClCCN(c1ccc2c(c1)cc(o2)[N+](=O)[O-])CCCl",28.0167900779107,-11.9960258994597
"CCCCON(C(=O)c1ccccc1)OC(=O)C",-21.31227829291,7.77061696518634
"c1ccc2c(c1)ccc1c2nc2c(c1)ccc1c2cccc1",22.0606854878355,-36.6720638622689
"OC1C(O)C(OC1n1cnc2c1ncnc2O)COP(=O)(O)O",45.827337365005,17.3923113473511
"CC(OP(=O)(F)C)C",10.3634897808253,46.2240030160901
"[O-][N+](=O)CCl",26.3710941931885,38.1746103557798
"Cn1c(N)nc2c1cc1ccccc1n2",47.1891434883458,-11.7801863236118
"CCCCCCc1ccc(cc1O)O",-21.029481967529,-0.0207624489496953
"CC(C(=O)O)N",5.21289653877246,17.7026237914818
"Cc1c2ccc3c(c2cc2c1cccc2)cccc3",-15.6897197401316,-37.7132276276329
"ClCc1ccc(cc1)Br",-9.92274694292525,-12.254228852322
"BrCCBr",14.1142632271385,41.7348704704347
"ClC(=O)c1ccccc1",-6.27357326308572,-7.84753803494481
"CCCCOC(=O)c1ccc(cc1)N",-13.9761702905097,4.76364295129367
"OC1C=Cc2c(C1O)c([N+](=O)[O-])c1c(c2)c2ccccc2cc1",0.309420220268242,-53.8147043822009
"Clc1cc([N+](=O)[O-])c(cc1Cl)Cl",12.4873320704135,-5.6009100380219
"ClC(C#N)Cl",-8.35862978653969,26.1098378329767
"CC(=O)OC(C(=O)c1ccccc1)c1ccccc1",-19.9085680334962,-14.3938692071229
"OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl",25.0191738958042,-10.1755187430658
"Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O",-36.3383336870138,-26.0395223374986
"ONc1nc2[nH]c3c(c2cc1C)cccc3",24.6955192197488,-33.8752659017647
"O=C(c1cccc(c1)C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1",-12.9335069765891,5.44077988219549
"ClCCCC(=O)N(c1snc2c1cccc2)C",58.1339661947143,3.86620003572963
"OS(=O)(=O)Oc1cccc2c1cc1ccc3c4c1c2ccc4ccc3",-11.1528443438894,-31.9776633982164
"CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C",4.92527096103793,1.80536395340214
"Clc1c(Cl)ccc(c1Cl)Cl",6.40998273268513,-3.71348902167131
"Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F",29.9235649259424,13.2561258557105
"CCSCSP(=S)(OCC)OCC",10.8599895153682,14.2362600994963
"COC(CC(=O)C)(C)C",-11.8466605187313,29.6128949609792
"N#C/C(=C\C(C(C(c1ccc(c(c1)Cl)Cl)C#N)c1ccccc1)C)/c1ccc(c(c1)Cl)Cl",-2.52793865565777,-3.36648078608694
"c1ccc(cc1)c1ccccc1c1ccccc1",-8.19685701201963,-35.9191555629193
"OC(=O)c1cccc(c1Cl)Cl",0.282212733001438,-5.26238799099033
"N#CCc1ccc(cc1)Cl",2.94832811872126,-3.8401581797248
"C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C",-0.353208690582914,-34.0484542410934
"NN(Cc1ccccc1)Cc1ccccc1",-12.2889021879817,-12.6092193448394
"O=C(C(C)C)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C(C)C",44.0840049992683,-30.3360512138451
"O=C1Nc2c(C1=O)cc(cc2)[N+](=O)[O-]",9.71161207023017,-12.4257599325528
"Oc1nc2c(o1)cccc2",10.2003462382235,-38.0689122705904
"O=C(C(=C)C)OCCOCCOC(=O)C(=C)C",5.64779154619886,49.6547707846999
"OC(=O)C(CSC(=C(Cl)Cl)Cl)N",6.78708806355457,15.9349868896342
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)c(cc1)[N+](=O)[O-]",27.5673188110698,-23.1744042769051
"NC(=S)Nc1cccc2c1cccc2",-1.5623306970683,7.38409635212517
"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",-19.7504398609007,37.6091447366178
"CN(Nc1scc(n1)c1ccc(o1)[N+](=O)[O-])C",37.145060280219,28.5823080406771
"CCCCCCCCC=C",-1.36978111844078,28.1919943132339
"Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",30.0928303205444,-33.207904653679
"OC(=O)c1ccc(cc1)Cl",0.511715929026101,-5.66254173279557
"COc1ccc(cc1)CN(N=O)C",-12.8512383938608,-4.2145129375286
"CCc1nccc(c1)C(=S)N",10.0072797221918,-4.6998537235575
"[O-][N+](=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]",21.1273241934484,-15.5245503604095
"C=CC1(C)CCC2(C(C1)C(=O)CC1C32CCCC1(C(=O)O3)C)C",-16.6865418940628,38.7243239754245
"Cl[C@H](C#N)Br",-8.38758224439525,26.1515910658109
"ClC(C(=C(C(=O)O)Cl)C(Cl)Cl)Cl",-4.60301710360779,41.495395783913
"COc1ccc(cc1)c1c(onc1c1ccc(cc1)OC)CC(=O)O",-27.4121852870336,-14.3687196073506
"[O-][N+](=O)c1ccc2c3c1ccc1c3c([C@H]3[C@@H]2O3)ccc1",26.3939190598211,-17.2952805830876
"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)NCCCNCCCNC(=N)CC2CCC(CC2)Cl)[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",-31.513182254467,12.6037528153959
"Cc1c2[C@H]3N[C@H]3c3c(-c2cc2c1cccc2)cccc3",-23.7108495304555,-35.7353218712117
"OCCN1CC1",11.4527387080575,30.0682643868625
"Nc1ccc(c(c1)[N+](=O)[O-])N",16.903403126827,-9.91544702543146
"FC(Cl)(Cl)Cl",16.0770756395773,20.5613589373884
"Cc1cccc2c1cccn2",18.1992335317349,-33.2353047556451
"OC/C=C(\C(=O)OC)/C=C(/C=C(/C=C/C=C(/C(=O)C12OC2C(NC1=O)(O)CCO)\C)\C)\C",-6.39299788346715,51.6657953276839
"O1C[C@@H]1COc1ccccc1",-29.2073755597917,2.39423952056983
"Oc1ccc2c(c1)c1c([nH]2)c(C)cc(c1C)[N+](=O)[O-]",27.1830955516568,-36.7051952212234
"CCN1CCOCC1",10.4529834002451,30.7637223637448
"COC1=CC(=O)c2c(C1=O)nc(c1c2nc2-c1c[nH]cc2)C",27.27151238262,-42.8976451513416
"O=C1NC(=O)c2c1cccc2",-7.63790640805663,-3.66565571833287
"OCNC(=O)c1ccc(cc1)Cl",-0.600191303347688,-2.13990938670787
"OC1C=Cc2c(C1O)ccc1c2c(C)cc2c1CCC2",1.75857441086822,-49.8796103827102
"ClCCN([C@@H](COc1ccccc1)C)Cc1ccccc1",-27.3841955163119,4.22286850495791
"COC(=O)C1=C(C(OC1=O)C)c1ccccc1",10.3459265997064,50.4967790208716
"ClCC(F)(F)F",15.3650668729297,26.6064279279373
"Nc1ccc(cc1)c1ccc(cc1)Cl",5.39269425513798,-8.70419997914469
"CC(=O)OCc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-15.0334085864319,-45.3173992985835
"CN(C(=N)N(C)C)C",25.3076685746469,21.7577031005114
"[O-][N+](=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O",21.1356239056602,-16.2955134071195
"O=C1c2ccc3c(c2C(=O)c2c1c1sc(nc1cc2)c1ccccc1)sc(n3)c1ccccc1",-38.6498740443535,-15.604006165063
"O=CC1=CC2CC(CC2C2(C1(C=O)C2)C)(C)C",-16.9368635680342,44.6470944847535
"Oc1ccc2c(c1N=Nc1ccc(cc1)N=Nc1ccccc1)cccc2",-0.629873730951587,-40.9924186524415
"OCC1OC(CC1O)n1ccc(=O)[nH]c1=O",41.4781211512151,17.3282854476648
"OCCc1cc(N)cc(c1N)[N+](=O)[O-]",17.4359709487857,-8.14316288538889
"NC(=O)c1ccccc1C",-6.59158841930636,-4.60312119939085
"OC(=O)c1c[n+]([O-])c2c([n+]1[O-])cccc2",37.3934492982044,-13.4409316674527
"COC(=O)C1=C(C)C(OC1=O)C(C)C",10.3487699799986,50.3997249088194
"CC(=O)CC(O)(C)C",-11.820731810327,29.6609420135543
"OC(=O)c1cc(ccc1N)S(=O)(=O)O",3.55632413718619,-35.9779746554625
"Cc1c2ccccc2c(c2-c3c4c(-c12)cccc4ccc3)C",-15.7010045796038,-38.1173469699078
"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",-18.7342674397792,28.8395528098158
"[O-][N+](=O)c1ccc(cc1)Sc1ccccc1",15.8682306031213,-12.9884492053782
"[O-][N+](=O)c1cc(N)c(c(c1)[N+](=O)[O-])C",19.029441692904,-7.79230525250206
"ClCC(C(=C)Cl)Cl",6.90834751783591,24.4647224602358
"CCOC(=O)N(N=O)CC",18.3539900050037,14.1016548328815
"Cc1cc2cccnc2c(c1)C(=O)O",17.1867549243425,-27.2727605858881
"CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC",-15.7927559839216,23.8132525121155
"OCCN(CCO)CCO",11.3925098748226,30.1658245282064
"Oc1ccc(c(c1)C)O[P@](=O)(Oc1c(C)cccc1O)Oc1cc(O)ccc1C",-18.3926894435343,-5.62310395447005
"NC(=O)CBr",-4.66256471911237,12.0051293444885
"CC(=O)N(c1ccc(cc1)Sc1ccccc1)O",-1.77155793889636,3.43193155899095
"ClN1C(=O)N(C(C1=O)(C)C)Cl",18.7929483172879,11.6753898798349
"OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2O",46.2919045448577,15.2091718905817
"N#CCCC(=O)/C=C/c1ccc(cc1)C(=O)O",-4.66290467671826,-8.86528168387964
"O=C1CCc2c1ccc1c2c(C)cc2c1cccc2",-29.3955711524078,-38.0541483458928
"Clc1cccc(c1)C(=O)Cl",-0.320268413978708,-3.39613260563507
"OC(=O)c1cn2C(C)COc3c2c(c1=O)cc(c3C1(N)CC1)F",29.3240398120596,14.5585050114025
"CC(OC(=O)C(=C)C)C",5.30178549000257,49.2170305126584
"Oc1ccc(c(c1)O)C(=O)O",-4.73718298626038,-11.2494288174912
"Nc1ccc(cc1)F",3.17790047985942,-18.3793450405952
"CCOCCOC(=O)C",-16.8510088752144,21.0107621112171
"O=C(C(Br)(C)C)Nc1ccccc1",-4.93289018455691,7.41880025329523
"Nn1c2ccncc2c2c1cccc2",18.195366383291,-36.4989304709726
"O1CCC2(CC1)CO2",5.99043734102509,35.0570305771577
"Nc1scc(n1)c1ccccc1",33.2918559326809,-5.55144677232754
"CC(C(CCl)Br)Br",16.4682104934591,39.5624050385891
"C=CCOc1ccccc1OCC(CNC(C)C)O",-33.2841827047036,3.87075755444602
"Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O",-36.2687956831664,-23.9484336147877
"ClC(C(Cl)Cl)Cl",13.2516366507083,33.1375910671813
"CCCOc1ccc(cc1N)N",1.92177934000178,-15.4559284393759
"[O-][N+](=O)c1ccccc1C",20.4666548328811,-9.34124437173912
"Nc1ccc(cc1)Cl",5.35853241692797,-8.44202981394215
"COc1ccc(cc1)CN(c1ccccn1)CCN(C)C",10.1540908806349,-25.7702771088626
"OC1C=Cc2c(C1O)cc1c(c2)c(C)cc2c1cccc2",1.20103271395709,-52.7514213314465
"CC(=O)NO",16.5774735680975,17.8429653157809
"CSCCC(C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl",6.85601796011657,6.10586537562747
"c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3",-7.101487868316,-43.8796521293386
"COc1c2ccc(cc2nc2c1cco2)O",-29.2139166270251,-19.1395542896154
"Clc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.0589744148367,-12.0489688448387
"CSCCl",16.6448963412341,19.3477791926781
"O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1",-15.4038341193358,4.93462627624999
"Nc1ccc(cc1Cl)NOS(=O)(=O)O",2.80813529106204,-12.902328358963
"ONc1ccc(c(c1)C)C",-10.3907504975486,-22.2269944836793
"Cc1cc(C)c2c(c1)c1ccccc1cc2",-16.5394004234711,-34.3608562716002
"ONC(=O)Cc1cn(cn1)N=O",16.6307210662127,17.9344955636264
"N#C/C(=C(/C#N)\N)/N",14.4658552718952,20.8280705235769
"O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C",-6.15345824352363,19.91832353581
"OC(=O)/C=C/c1c[nH]cn1",18.462495448604,20.0505795414878
"OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O",41.2629034616862,17.2842469786915
"Nc1cc([N+](=O)[O-])c(cc1F)N",17.0405255329417,-9.76840808369705
"CC(=O)Nc1ccc(cc1)C(=O)[C@@H]1O[C@H]1c1ccccc1",-21.1754281585924,-14.446171552944
"C1CC[C@@H]2[C@@H](C1)CCCC2",-1.35823495362077,34.9870713218772
"Cc1ccc2c(c1)ccc1c2ccc2c1cccc2",-15.3888842364615,-33.6969817109304
"Clc1ccc(cc1)Cn1c2ccc(cc2c(c1C)/C=N/OCc1ccc(cc1Cl)Cl)[N+](=O)[O-]",31.3043335256201,-15.0907941428819
"N#CCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CC",18.3186387656795,18.7228493628564
"COP(=O)(Oc1c(Cl)cc(cc1Cl)C)OC",13.8205338978766,17.855464605541
"Clc1cc(N)c(c(c1)Cl)O",7.74730048110962,-1.03315552166252
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cc(cc2)O",0.330976385760394,-50.7054296516821
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])N",18.8796655654925,-7.66912025891102
"O=NN(CC1(O)CCC(C(C1O)O)O)CC(=O)O",19.3768513199881,27.0496797401888
"Clc1nncc2c1ccnc2",31.5187082548278,-12.3782259545362
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",27.5016709344251,-18.9835956860864
"Nc1cccc2c1cc1ccccc1c2",6.62165305348007,-22.9379961887015
"CSCC(C(=O)O)N",6.63244787174094,17.6458652429012
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)ccc1",23.359565728621,-20.4041943419092
"CC(=O)[C@H](O)C",-10.9455809130801,29.704352018685
"CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C",-19.3537549571047,37.3251259962668
"OC(=O)c1cccc(c1)C(=O)O",-3.73503623796619,-9.52528455703336
"CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C",-21.9995829867856,2.81251610301692
"c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1",3.20177657904901,-22.3422897235262
"COc1c2cc3OCOc3cc2nc2c1cco2",-29.3556563822385,-19.0668594674789
"c1ccc2c(c1)cc1c3c2C=Cc3ccc1",-7.27274081835612,-43.3469320138031
"CCCCC(=O)n1ncc(c(c1=O)Cl)Cl",2.29308503552987,0.881891543540272
"[O-][N+](=O)/C=C/c1ccc(o1)[N+](=O)[O-]",32.916422081493,28.7583150856187
"CCCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCC",44.1818186736036,-30.3017909510894
"COc1cc(N)c(cc1N)C",-0.464374093454478,-16.2811561935775
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N",43.9852715888251,17.0315263653026
"CC(=O)Nc1cccc(c1)C",-6.38650702910658,5.47747469846866
"COc1nncc2c1ccnc2",31.6544101994219,-12.4119956555339
"Nc1ncnc2c1ncn2C",47.0671877941984,13.1589661282341
"CN(c1ccc2c(c1C)nc(c(n2)C)C)C",46.851232635485,-2.92961775366736
"[O-][N+](=O)c1cc2c3ccccc3sc2c2c1cccc2",19.9097494061671,-17.2575072034632
"CCCc1cc2ccccc2c2c1c1C3OC3C(C(c1cc2)O)O",11.5268440237886,-55.3298694294068
"OCCc1ccccc1[N+](=O)[O-]",21.4650510781497,-9.86435545380746
"Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1",8.79445805298226,-8.18448051638819
"O=C(C(C)C)Nc1snc2c1ccc(c2)Cl",56.3280044178627,4.74731031257035
"C[C@H]1CN1",11.9410262690844,25.4285686659671
"Oc1ccnc2c1cccc2",17.802491672509,-32.9073419966525
"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2c(ccc3ccc1)[N+](=O)[O-]",24.1964243670097,-20.0740860883786
"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",5.32731782189479,13.72698666329
"CC(=O)Nc1ccc(cc1)S(=O)(=O)N",-4.14624985976016,5.86807354727446
"CC(=O)Nc1snc2c1cc(Cl)cc2Cl",20.4195461988763,19.1580243297743
"Oc1cccc2c1c1c(cc2)[nH]c2c1c1ccccc1cc2",20.5111836720212,-35.5429539638551
"CC(CCC[C@H]([C@@H]1CC[C@H]2[C@@]1(C)CCC/C/2=C/C=C\1/C[C@@H](O)CCC1=C)C)C",-21.4284809334732,34.8981517124051
"CCOCCOCC",8.59770942970995,33.9598269269062
"O=C(/C=C/c1ccc(o1)[N+](=O)[O-])N/N=C/c1ccc(o1)[N+](=O)[O-]",33.8364862316363,29.5828073027759
"CCCCCC(/C=C/C=O)O",-2.50711074750762,46.4007845639884
"OCCN(c1ccc(c(c1)[N+](=O)[O-])NC)CCO",16.5949393863407,-8.6728668443798
"CCOc1ccc(cc1)NO",17.4419078521144,18.5799005044772
"CCN(CC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C)CC",-26.3354180390808,12.0113262974206
"O=C1C[C@H]2C([C@]1(C)CC2)(C)C",-17.506383480679,37.6300099328156
"O=C([C@H]1CCCC[C@@H]1C(=O)OC[C@@H]1OC1)OC[C@@H]1OC1",-13.6276099758642,23.4686324741366
"O=C1C(=O)c2c3c1cccc3ccc2",-20.0575870533652,-23.4607233511999
"CC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C",-27.7712790440717,23.2274518396892
"c1ccc2c(c1)nc1c(c2)cccc1",21.6757170883801,-33.5934995668274
"OC1c2ccccc2-c2c(C1O)c1ccccc1cc2",-20.3099754557125,-40.7740967958681
"ClCCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CCCl",44.255589471352,-30.2745876406925
"Nc1ncnc2c1ncn2C(c1ccccc1)(c1ccccc1)c1ccccc1",47.2424142128421,13.2530100727273
"Nc1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",23.0466488625081,-12.6808443715957
"OCNc1ncnc2c1ncn2C1OC(C(C1O)O)CO",46.6158206597247,16.131998788426
"CNC[C@H](c1cccc(c1)O)O",-24.5009128038601,-3.43113825272648
"NC(C(=O)O)CSC(C(Cl)Cl)(F)F",6.85618417732878,18.0334963059058
"Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl",12.1422760973366,-4.89853749738092
"COc1ccc2c(c1)nc([nH]2)N",20.242837962138,18.1147093186013
"CCC1c2ccc(cc2C(=C1c1ccc(cc1)O)C)O",-23.7609369696204,-7.84031954750151
"[O-][N+](=O)c1ccc(cc1)c1ccccc1",21.4744809579488,-15.6767244837719
"OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)c2c(o3)c(O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O",-37.9836791388393,-25.8074759714308
"OC1C2=C(C)C3(C(C(=O)C2=CC1(C)C)(C)O)CC3",-15.0392681261103,48.5158884436294
"NC(C(=O)O)CCS/C(=C/Cl)/Cl",6.29850093879524,16.0613614922816
"CCOC(=O)C[n+]1csc2c1cccc2",-15.1786750304903,16.3652131898367
"[O-][n+]1c2ccc3c(c2cc2c1ccc1c2cccc1)cccc3",19.102846015784,-35.7458053761709
"CCOC(=O)OCC",-6.81765154034233,16.5596632021265
"NCCc1c[nH]c2c1cc(O)cc2",16.924573523913,-39.5924000580798
"OC[C@@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2N([C@H](C1)[C@H]1[C@@H]2O1)C",-28.0040112663105,15.8788179150211
"O=C(C(Cc1c[nH]cn1)NC(=O)C(CS(=O)(=O)C(C)(C)C)Cc1ccccc1)NC(C(C(C1CC1)O)O)CC1CCCCC1",-16.2076314153692,10.519550931449
"O=NN1CCCN(CC1)N=O",23.7168152671575,26.8287240375757
"[O-][N+](=O)c1cccc2-c3c4c(-c12)ccc1c4c2c(c3)cccc2cc1",24.5021677535649,-20.2839707937263
"CN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C",11.3229643068518,-12.7909256526081
"OC(=O)C(=O)Nc1cccc(c1)c1n[nH]nn1",-2.78211848657965,8.19137927124979
"Oc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-39.5966302616077,-24.4512374821374
"COc1ccccc1NC(=O)c1csc(c1)[N+](=O)[O-]",29.7162727507306,-3.56254413894483
"c1ccc2c(c1)ccc1c2cc2cccc3c2c1C=C3",-7.28616351329579,-43.3304328066038
"OC(=O)c1ccc(o1)[N+](=O)[O-]",33.7468088243558,28.3703378493651
"O1C[C@@H]1c1ccccc1",-18.8194148620134,-27.0315029469897
"CN(CCCNc1c2ccccc2nc2c1cccc2)C",35.6149057882264,-25.128187820737
"CC1OC(C)CN(C1)N=O",22.23703918497,28.2888615349486
"[O-][N+](=O)c1cc(cc(c1c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]",20.7178173407004,-19.3457269012682
"[O-][n+]1cccc2c1cccc2",21.6546489540038,-27.5002322066826
"c1ccc2c(c1)cc1c3c2C=Cc3c2c(c1)cccc2",-7.3340179503465,-43.0554098609693
"FC(C(Cl)(F)F)(Cl)F",15.3045441864577,24.2199360015702
"O=c1ccc2c(o1)cc1c(c2)CC(O1)C(O)(C)C",-33.3807140017235,-28.9538232107906
"[O-][N+](=O)c1ccc2c(c1)csn2",29.6463409823522,-19.0038726623965
"CCCCCCCCCCCC(=O)N(CCO)CCO",-4.03249748911924,16.5319319857366
"Fc1cc2cccnc2c(c1)F",18.824990206469,-28.8558487900316
"Brc1ccc2c(c1)[nH]c(c2)C(=N)N",18.8810639830345,17.3807081947727
"CCNc1cccc(c1)O",3.02445822060722,-24.9063063432394
"C[C@@H]1CCc2c1cc(C)c1c2ccc2c1cccc2",-18.7399424038617,-36.594039840965
"COc1cccc2c1OC1(C2(C)OO1)C",-31.5898493114466,-23.1924153963373
"CN(CCCNc1c2ccccc2nc2c1cccc2[N+](=O)[O-])C",35.2609819558616,-25.1657127934808
"COC(=O)[C@@]12O[C@@]2(CC)[C@@](NC1=O)(C)O",-19.8310208154222,16.5428356524795
"ONc1nc2c(n1C)ccc1c2cccn1",46.884158887345,-9.09910210737804
"Oc1ccc2c(n1)cccc2",20.7883206815743,-33.9297370801465
"Nc1ccc2c(c1)CN1C(=N2)c2c(C1=O)cccc2",-17.2865343990831,-15.344346390358
"Cc1ccc(c(c1)O)N",-3.95214385849789,-16.3686522159265
"Nc1[nH]cnc2-c1ncn2",47.7936795359299,12.237282686057
"Cc1ccc(c(c1)N)N",-2.85760105019914,-17.7922722822805
"c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)O3)cccc5",-22.373730087216,-41.3607283903438
"C=CC(=O)OCCCCOC(=O)C=C",4.83549282408837,53.6611454365039
"O=C1C(=CC(C=C1C(C)(C)C)(C)OOC(C)(C)C)C(C)(C)C",-11.0269130448785,39.2698234204278
"C=C[C@H](c1ccc2c(c1)OCO2)O",-29.5969135253439,-6.61439806504184
"ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2nccc1)CC",37.7116322480986,-24.7142530872655
"CC(=O)ON(c1ccccc1C)C(=O)C",-2.94120825744034,3.12081498992724
"OCP(CO)(CO)CO",18.1699816217996,20.957165737862
"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",-19.7498910509995,37.6089213526729
"COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C",-33.5961069115365,-4.871242485879
"NC(=O)NCC(=O)O",19.9597749707101,9.52852884113324
"CNCCO",11.0140142053792,29.5955430293263
"CCN(S(=O)(=O)c1ccc(cc1)N)CC",1.19217952924011,-18.9923327390502
"OCc1ccc2c3c1Sc1cc(Cl)ccc1-c3nn2CC[N+](CC)(CC)[O-]",5.98652020501646,-12.4747374465309
"C/C=C\c1ccc(c(c1)OC)O",-27.0343338981635,-10.0975820082281
"CCN(CC)N",10.9835029868393,26.5578605261808
"OC1C(O)C(Oc2ccc3c(c2)c2ccc4c5c2c(c3)ccc5ccc4)OC(C1O)C(=O)O",-12.9960834723617,-31.4614397109776
"O=S1(=O)CCCCO1",-5.39752836671073,20.2468148592083
"ON1c2ccccc2/C(=N\c2ccccc2)/C1(C)c1ccccc1",-22.3285508188127,-17.4466998505844
"OCC(N[C@@H]1C[C@](O)(CO)[C@@H]([C@H]([C@@H]1O)O)O)CO",6.19730356013352,39.2526465892012
"c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2",37.0842029162837,-5.73489850616392
"C[C@@H]1O[C@@H](C)O[C@H](C1)OC(=O)C",-18.4560362003659,21.4873886674565
"ClC(=C1C=CC(=O)O1)Cl",1.68388744974155,52.7464669038202
"CC(NCC(c1ccc(c(c1)O)O)O)C",-24.8582859100459,-3.39340389711869
"[O-][N+](=O)c1ccc(c(c1Cl)Cl)Cl",12.2867694593988,-5.61089961947228
"ClC(=Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)Cl",8.12119048165066,-4.25585632338491
"CCSCC[C@@H](C(=O)O)N",5.2551394944641,16.4393740138334
"c1cc2ccc3c4c2c(c1)ccc4cc1c3CC[C@@H]2[C@H]1O2",-8.43058836813878,-49.6850542371683
"COC1OC(=O)C(=C1C(Cl)Cl)Cl",-0.928999354942907,53.1900848480935
"ClC1CCN(CC1)N=O",24.0067993698678,26.955218307295
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",19.160240186845,-7.7480735709274
"ONc1[nH]cnc2-c1ncn2",46.6931426561511,11.4684137193536
"CCOC(=O)c1ccccc1C(=O)OCC",-14.1693455002908,3.60582191151798
"CN(CCCNc1c2ccccc2nc2c1c(ccc2Cl)[N+](=O)[O-])C",35.2433147065381,-25.2002012780218
"c1ccc2c(c1)cc1c3c2cnc2c3c(cc1)ccc2",19.6364300205041,-34.3798979062598
"Nc1nc(N)nc(n1)Cl",42.4507997391236,6.10199863416409
"Nc1cccc2c1cccc2",6.58084187388306,-22.8466398133941
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3[N+](=O)[O-]",23.2375181090721,-12.6981674921962
"ClC(=O)OCc1ccccc1",-17.1252600641297,-8.30882076825777
"COC1=C(OC)C(=O)C(=CC1=O)C",-9.20145100586736,39.1936369097097
"Brc1ccc2c(c1)c(N)c1c(n2)cccc1",27.7186641806644,-32.9180997162359
"C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC",-24.784182545799,0.0497393701348697
"[O-][N+](=O)c1cc2cccc3-c4c(-c(c1)c23)cccc4",22.4892019091348,-16.4767246321703
"[O-][N+](=O)C1CCCC1",25.5337288547134,37.7090659130134
"CC(c1ccc2c(c1)ccc1c2cccc1C)C",-17.2325431425923,-33.9916537650266
"CNC(=O)ON(C(=O)NC)C(=O)C",17.1114185936768,11.094792089446
"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",-17.4655571013786,34.8475427482842
"ClCCN(c1cnc(nc1O)O)CCCl",39.6769016272371,8.26088670593284
"CCCCCCCCCCCCCO",4.28683693459389,31.221441258194
"NNc1nncc2c1cncc2",31.6192741683968,-12.4052309974204
"CC(COC(=O)Cc1ccccc1)C",-23.0705107668841,17.0228963411683
"CCCCCCCCCCCl",2.48974183359871,30.3607015662519
"[O-][N+](=O)c1ccc2c(c1)[nH]c1c2cccc1",31.4446163867216,-21.6940265715543
"CC(c1cc(ccc1OP1OCC2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C",-19.2764803585973,-2.33210864682533
"O=C1CCC(=O)N1c1ccc(c(c1)Cl)Cl",2.19988419316824,4.36581888772141
"CC(=O)Cl",-4.44605552455013,27.160431337055
"Clc1ncccc1Cl",13.5789729418568,-0.945535157845352
"OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO",16.6353022609346,-8.67320551176208
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O",-39.7245225559052,-10.3017312933664
"COc1ccc2c(c1)nc1c(c2OC)cco1",-29.2491519168223,-19.1325016292273
"COP(=O)(SC)SC",11.3171538031182,18.1305211481297
"COCCOCCO",8.86472026592038,35.4298028793438
"Nc1cc2ccccc2cc1N",5.54698138657549,-20.9637139895118
"Oc1ccc2-c3ccc(c4c3C(C3c2c1C(=O)C1OC31)(O)CCC4=O)O",-23.212516797318,-19.7843199414826
"CCOP(=O)(N(C)C)C#N",13.6711411989871,15.595041643025
"ONc1ccc(cc1)c1ccc(cc1)C(C)(C)C",-10.1457443419505,-23.9447243653016
"O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1",-17.8479092242245,-6.05821752656253
"OC[C@H]1CO1",5.60893261771421,37.9827284847152
"[O-][N+](=O)c1ccccc1C(=O)N",9.53336071061051,-11.2148719395617
"OC(CN=N#N)CN=N#N",8.99553497882011,38.6480487620613
"COCCN(c1cc(NC(=O)C)c(cc1OC)n1nc2c(n1)c(Br)cc(c2Cl)N)CCOC",18.319662006535,18.7003283524555
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1c(c2)[N+](=O)[O-])[N+](=O)[O-]",22.0161229880434,-17.8026257137387
"ClCc1ccc(cc1)C(F)(F)F",-9.68790350605952,-11.9341446851558
"Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl",7.44133399382775,-0.273702287926334
"OC1C=Cc2c(C1O)ccc1c2cccc1",0.639942867726309,-50.8484064312206
"Clc1c2ccc3c(c2cc2c1cccc2)cccc3",-6.7072698283907,-37.9230731962734
"COc1cccc(c1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.9961875799987,-11.5623838885582
"N#C/C(=C/C(C(C(c1ccc(cc1)Br)C#N)c1ccccc1)C)/c1ccc(cc1)Br",-2.59722933332115,-3.36539843402392
"[O-][N+](=O)c1nc2c(n1C)cccc2",43.3593666149778,-8.58282486220378
"BrC[C@H]1CO1",11.7377645083151,42.901012888551
"ClCCCC(=O)N(c1snc2c1cccc2)CC",58.2259646556072,3.82457497253733
"CSCNc1ccccc1",1.20557986311006,-13.3865306515001
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2c1c3cccc1",23.8868437380908,-18.6163236568591
"ClCCOC(=O)Cl",14.5825201161601,36.3970105506608
"O=C(C(C)C)Nc1snc2c1cccc2",57.1526385125188,4.33818578722879
"CC(=O)OCc1ccccc1[N+](=O)[O-]",23.93911691811,-8.26727642317315
"CN(N=Nc1ccccc1)C",-0.623329553796795,-11.7090075454954
"CC(=O)Nc1nnc(s1)c1ccc(o1)[N+](=O)[O-]",36.8729181603714,27.9792643019277
"O=C(C1OC1c1ccc(cc1)c1ccccc1)c1ccccc1",-21.3400770124606,-14.7923592841744
"Oc1ccc(c(c1)O)N=Nc1ccc(cc1)[N+](=O)[O-]",13.5618783604326,-15.8526496072661
"CCCCCCCCCCCCCC(=O)[N-][N+](CC(O)C)(C)C",-3.75199603460836,16.4943774030348
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c(cc2)ccc1O",25.2669696992244,-21.0421289427987
"OC(=O)C(Cc1ccc(cc1)O)N",-23.1205137965701,-5.71014573226026
"BrCCSCC(C(=O)OC)NC(=O)C",-17.5420192131759,15.8730056611793
"BrCC(=O)c1ccc(cc1)c1ccccc1",-20.4157205950446,-16.2579859682847
"O=C(Nc1ccc(cc1)O)CC(=O)C",-6.62847236163886,7.27017352326048
"O=C1c2ccccc2-c2c1c1c(cc2)ccc2c1cccc2",-26.7411425956973,-24.2254080838715
"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",-6.3923658549381,51.6651524396054
"CC(=O)N1CNC(=O)N(C1=O)C(=O)C",18.0425067708572,11.7283787080689
"CC1CCCC(N1CCCC(c1ccccn1)(c1ccccc1)O)C",12.9921049293835,-23.2761385867656
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)[N+](=O)[O-])CCO",13.4458294234939,-17.4934483006361
"O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1",7.19751611533397,-10.2551987078709
"CCCCCCCCCCCCCC=C",-1.36343637802201,28.1883939808094
"[O-][N+](=O)c1cccc2c1c(C)ccc2",24.108967980709,-15.3326868006261
"NC(=S)NNC(=S)N",22.8798850160536,16.5127936190176
"ONc1ccc(cc1)N=Nc1ccccc1",-9.03265147648173,-23.6904808865471
"O=C(OC[C@H]1CO1)CCCCCC(C)(C)C",-14.1311572332985,23.706966177976
"Nc1nc(O)c2c(n1)nn[nH]2",44.9068522447602,8.35770012367158
"CCCCOc1ccc(cn1)N=Nc1ccc(cc1)N(CC)CC",2.35249540627128,-27.6870874708335
"CCCC(=O)Nc1snc2c1ccc(c2)Cl",56.4198574230051,4.82306246670504
"[O-][N+](=O)c1cccc(c1)S(=O)(=O)OC[C@H]1CO1",-15.7670391707354,-21.4968081852155
"O=C(Nc1ccc(cc1)[N+](=O)[O-])CCC(C(=O)O)N",6.80708006923838,13.523753304537
"Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O",-40.8832181326516,-11.4307947416558
"CCCCCC",1.90905550782123,29.5868971352529
"[O-][N+](=O)c1cccc2c1nc1c(n2)cccc1[N+](=O)[O-]",32.3546823936847,-18.4270400890559
"ClCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-10.7626231591556,-40.9294677061053
"OCC(Cl)Cl",12.8922156129665,32.9725721773625
"CCc1c2C3NC3c3c(-c2cc2c1cccc2)cccc3",-23.6817957974569,-35.7900608316849
"CN(c1ccc2c(c1)[s+]c1c(n2)cc(c(c1)N)C)C",36.4357777872106,-8.97716847628167
"CC(=O)Nc1nc2c(n1C)ccc1c2cccn1",47.6163744476205,-9.24785147333995
"CC1=CC(=O)CC(C1)(C)C",-11.5952212643774,44.3303991099237
"OC(=O)CC[C@@H](C(=O)O)N",4.31371956424792,17.282329373204
"ClCCN(P1(=O)OCCCN1CCCl)CCCl",17.0343996313517,32.7040356668888
"O=Cc1ccc2-c1cocc2COC(=O)C",-25.6985549773506,-21.0129085163854
"ClCC(C(Br)(C)C)Br",16.0060677988847,39.602917129122
"Cc1ccccc1c1nc2c(o1)cccc2",9.97753023891113,-37.9159687780399
"COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C",-32.7542206118589,-2.53893539721612
"O=NN(Cc1ccccc1)C",-12.5263970482113,-4.18785337592594
"[O-][N+](=O)c1ccc2c3c1[C@@H]1O[C@@H]1c1c3c(cc2)ccc1",26.478539791919,-17.1756872766368
"Fc1cc(cc(c1N)F)c1cc(F)c(c(c1)F)N",5.82959678467704,-19.3850571571496
"Cc1cc(C)cc(c1)N=Nc1c(O)ccc2c1cccc2",-0.790879115388684,-41.3711233911948
"O=C(Nc1c(C)cccc1C)CN1CCCC1=O",-11.1840041809118,10.0479771841466
"C=C[C@@](CCC=C(C)C)(O)C",-8.92606785864958,46.1804332082839
"CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",-6.50613743632758,3.54835868683058
"COc1c2cc(OC)ccc2nc2c1cco2",-29.2973418798832,-19.1383841017098
"CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O",4.57461839418128,9.09304310062768
"c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4",-8.90542205876527,-35.4565482749758
"CC(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-15.0307953004805,-45.3240686117674
"c1ccc2c(n1)c1CCC3C(c1cc2)O3",11.9796943526864,-50.045188996544
"[C-]#N",18.8428013322005,16.6372059205035
"COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-]",19.9129331054659,-6.6480069141196
"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",5.03613966768722,-43.480486662091
"[O-][N+](=O)c1c(Cl)c(Cl)c2c(c1Cl)Oc1c(O2)c(Cl)c(cc1)Cl",12.7513981257925,-4.61602277167673
"Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br",-12.4374709958431,-19.9009593507209
"CCc1ccccc1[N+](=O)[O-]",21.5044480628215,-9.66846165488982
"ClC(c1ccccc1)C(=O)Cl",-16.2037232733191,-12.0356667154481
"OC(=O)Cc1ccc(cc1)N",0.0790771458245762,-18.2953297089385
"CCCSC(=O)Cl",6.05018889857985,26.0894689375599
"[O-][N+](=O)NC(=N)NC",26.8979322733421,22.3510721216705
"[O-][N+](=O)NC(=N)NC",26.8979967685975,22.3512350095033
"Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O",1.60640591773062,-40.8642351133927
"COC(C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)C)COC(=O)N",-7.62467539472613,36.9900712746153
"COCC12OOC2(C)c2c(O1)cccc2",-31.5428902107256,-22.7652613469245
"Brc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.2484749952422,-30.536009041637
"O1COCOC1",7.42768237922896,35.3597152820182
"OCCOc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)OCCO)OCCO",-37.6228195535212,-26.4210254987826
"Cc1ccc2c(c1)c(C)c1c(c2C)cccc1",-17.0761903461068,-32.496717445407
"[O-][N+](=O)c1cc2c(N)snc2cc1",29.6656465540829,-18.9732807738425
"C/C=C/C1=CC(=O)C23C(C1=O)(O)OC(C3C2)(C)C",-12.4965652401653,40.9706928585155
"Cl[C@@H](C(F)(F)F)Br",15.1689908625915,26.2236297617136
"NCCNCCNCCN",10.2401049616931,28.0315215724653
"CN(c1ccc(cc1)N=Nc1ccccc1)C",-0.566124062416726,-28.6957513131887
"CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2",2.91885700609445,-1.22093870922586
"C=CCCCC[C@@H]1OC1",2.25472361074591,36.5980205520441
"NCCCN",8.6220223546819,28.6243021041024
"C1CC=C2C(C1)CCc1c2cccc1",-22.2190985616351,-12.6099512476863
"Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]",19.6032741128957,-8.48121637703905
"ClCc1ccccc1CCl",-10.5719282323895,-11.8465641200088
"Cn1cnc(c1c1ccccc1)[N+](=O)[O-]",36.6002681713576,-16.3395378203836
"Cc1cc2-c3ccccc3Cc2cc1C",-17.7374720210939,-32.0562665803704
"O=Nc1ccc2-c3c(Cc2c1)cccc3",-6.46253035462192,-28.9384942513144
"Cc1ccc2c(c1Nc1ccccc1)C(=O)c1c(C2=O)cccc1",-41.0053675872112,-15.9669375046681
"Nc1ccc(cc1)Oc1ccc(cc1)N",3.52474697796719,-15.5860674290237
"OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)O)C)C)O)C",-17.4309872449096,34.8104813294527
"Cc1ccc(cc1)[C@H]1OC1",-18.7898378627032,-26.9635281548043
"N=C1CCC(=N)c2c1c(O)c1c(c2O)cccc1",-14.2915163519637,-26.8107104237476
"c1cc[n+]2c(-c3cccc[n+]3CC2)c1",40.0064740930057,-12.5557415020439
"OC(=O)c1cccnc1",17.3714035408727,-0.102637867362075
"Cl/C=C(/CSC(=O)N(C(C)C)C(C)C)\Cl",9.86195058362768,22.7041950471333
"OC1C(O)c2cccc3c2c2c1cc1ccccc1c2cc3",-20.2077451278962,-40.9476259405886
"NC(C(=O)O)CS/C=C/Cl",6.44385129001759,16.6889868100256
"Oc1cc2cc3ccccc3c3c2c2c1cccc2cc3",-13.1478806558667,-28.5291362677901
"O=c1[nH][nH]c(=O)c2c1cccc2",24.1416972676516,-26.6964846862042
"[O-][N+](=O)c1ccc2c(c1)ccc1c2cccc1",21.865315502982,-16.4843303021118
"CC1=C[C@@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1",27.3822792837412,-0.525246620597043
"Oc1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2",-11.7316045225845,-28.099349071218
"C=CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC=C",11.8080372616305,-17.7000202052535
"c1ccc2c(c1)Sc1c(N2)cccc1",5.4435827344768,-18.2301455394217
"c1ccc2-c3c4c(-c2c1)ccc1c4c(cc3)C=C1",-7.11683130576499,-43.7922097274809
"CCN(c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)N(CC)CC)CC",4.29640771801419,-26.8666561924195
"c1ccc2c(c1)ccc1c2cc2c(n1)ccc1c2cccc1",21.3583327983288,-36.136240305781
"Brc1ccc(cc1)[N+](=O)[O-]",18.2357468117244,-13.1612887292289
"ClCCCl",14.4736569429221,34.5849839317987
"ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl",38.5091441895803,-23.951174055421
"CCN(CCn1nc2c3c1Sc1cc(Cl)ccc1-c3c(cc2)C)CC",5.99638209086946,-12.4849250828297
"COc1cc2c(cc1OC)nc1c(c2O)cccc1",22.7041025735396,-34.3716338693605
"O=C/C(=C(/C(=O)O)\Cl)/C",-5.12457317299771,42.4254594564197
"OCCN1CCNCC1",11.4245476269685,29.8718985466553
"Cc1cc2ccccc2c2c1cc1ccccc1c2",-16.7218855782175,-35.257468477103
"O=CC1C=COC=C1",-1.30980816086288,42.5516074364145
"CN(C=O)N",15.1888673112503,9.935035947762
"NC(=O)c1ccc(cc1)[N+](=O)[O-]",9.75218099761736,-11.49299809271
"CCCC(=O)O",0.835995802836336,23.5288833168748
"OC/C=C(\C=C/C=C(\C=C/C1=C(C)CCCC1(C)C)/C)/C",-7.78470957299928,50.1022104212434
"Oc1ccc2c(c1N=Nc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",1.73684995973423,-40.7092548773549
"Nc1ccc2c(c1)c1ccccc1n2C",29.5611784564277,-29.199352165132
"NC(=O)N=NC(=O)N",19.309369730463,9.02442959667026
"CC([N+](=O)[O-])(Cl)Cl",26.3898679719663,38.2235354070364
"O=C1OCC1(C)C",-13.8131142118426,22.7105037897913
"OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(n2)N",47.0867802609711,9.02497384745209
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])N",16.8778686188816,-10.3127887295227
"NCCNCCNCCNCCN",10.2408732114592,28.031162059912
"Oc1ncc2c3c1ccc1c3c(cc2)ccc1",16.4118238662138,-35.817295454559
"COc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",12.0473516143059,-11.5428396468053
"CN(CCNC(=O)c1cccn2c1nc(c2)c1ccccc1)C",10.4970768785359,-33.3661360832346
"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",-19.321209816209,33.6085956385436
"O=C1NS(=O)(=O)c2c1cccc2",-7.09291021068671,-5.38510296643424
"C[C@H]1CCOS(=O)(=O)O1",-7.67627395922314,18.2734095305698
"Clc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.7820640689197,-3.4005006318471
"CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC",-15.1510904939704,24.9636566128048
"CC(=O)OC12CCC3[C@@](C1)(CC2=C)CCC1[C@@]3(C)CCC[C@@]1(C)C(=O)O",-18.2609565144066,40.3174996823025
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)cccc2)C",-0.279090130360901,-28.6051368190944
"COO",7.65726733695752,31.8363663568322
"N[C@H](C(=O)O)CSCc1ccccc1",6.66688716098687,17.6040567338803
"SC(=N/C=C/N=C(S)S)S",18.0051845387331,17.0887378529367
"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(CCC(N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)N(c2ccc(c(c2)OCc2ccccc2)OCc2ccccc2)C)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",-31.5148276487028,12.5996466685967
"Cc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.5838130237472,-12.8218396404451
"OCCN(c1ccc(cc1O)[N+](=O)[O-])CCO",14.1013534050815,-9.05918590049409
"CN(c1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N(C)C)C",-42.0610782725174,-13.6532874997394
"CC(=O)Nc1cc(N=Nc2ccc(c(c2)NC(=O)C)C)ccc1C",-7.34801213670173,5.58367241363416
"OCc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O",46.0505076737248,-4.79781223769545
"CC1CCCC2(C1(O)CCCC2)C",-15.2441376916138,34.8515501023266
"Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl",-1.84539182511153,-38.6173919969426
"Cc1ccc2c(c1)c(N)c1c(n2)cccc1",27.2663599566718,-33.6465802367526
"Cn1c(N)nc2c1ccc1c2nc(c(n1)c1ccccc1)c1ccccc1",45.2123840879664,-7.42056630410217
"COC(C(Cl)Cl)(F)F",13.0510271728748,33.0989014779975
"[O-][N+](=O)c1c2ccccc2c2c3c1CCc1c3c(cc2)ccc1",25.02816731323,-16.4803086012117
"O=CC(=O)O",-5.60300063850513,42.896973785245
"Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl",10.3658474200122,-1.57271706042041
"CC(=O)CCOOCCC(=O)C",-11.6210419050359,29.549275357537
"c1ccc(cc1)C(c1ccccc1)c1ccccc1",-13.2975893310517,-11.72900521112
"OC[C@H]1CC[C@H](O1)n1cnc2c1ncnc2N",46.5870424506526,15.3147204832613
"O=NN(Cc1ccc(cc1)C(=O)O)C",-12.4645869418034,-4.0700689506437
"NC(C(=O)O)CCCCNCC(C(=O)O)N",3.98205916990972,16.2121590230646
"O=CC1=CC2(O)CC(CC2C2(C1(C=O)C2)C)(C)C",-16.8914493746655,44.5587742424646
"Clc1cccc2c1cccc2",-5.97001218626851,-38.2214434621153
"CNNCc1ccc(cc1)C(=O)NC(C)C",-8.58447644340233,-1.49765362937077
"CCN1CCNC(=O)C1=O",0.000436643732880954,12.4759660212661
"[O-][N+](=O)c1cccc2c1cccc2",22.701965595757,-19.7704910630864
"OC(=O)/C=C/c1cccc(c1)[N+](=O)[O-]",9.12003296389244,-13.4975424448076
"[O-][N+](=O)c1cccc2c1c1ccccc1o2",19.1809715576772,-22.0694145104714
"Cn1c(=O)n(C)c2c(c1=O)nc[nH]2",42.2065614652037,12.7961848696973
"[O-][N+](=O)c1c2ccccc2c(c2c1cccc2)[N+](=O)[O-]",25.1824215860383,-18.3911433216413
"Oc1ccc(c2c1cccc2)O",-14.2935669681429,-27.1046870983226
"COP(=O)(OC=C(Cl)Cl)OC",10.8483911003854,8.03113605037188
"CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C",-22.9998252900445,-1.01766549698307
"c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1",-9.49388967063984,-35.8139069914188
"c1ccc2c(n1)C1OC1C1C2O1",11.1582901291798,-50.7637942523492
"CCCOC(=O)c1ccc(cc1)O",-15.8774486710399,4.19329262495345
"O=C1C=CC(=NC(=O)C)C=C1",-3.08381034407187,10.3602410470857
"FCC(F)(F)F",15.1935021600972,26.2471130179539
"O=C1c2ccccc2-c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(-c3c(C1=O)cccc3)cc2",-26.8743401627916,-24.2141412637082
"Nc1cc(Cl)cc(c1)Cl",5.99868874807535,-7.71635827736138
"O1CCOCCOc2c(OCCOCC1)cccc2",-26.6930140077968,3.07463485405758
"COc1cc([N+](=O)[O-])c(c(c1)C(C)(C)C)O",-21.459293164805,-2.80083075114858
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccc(cc1)F",38.2300467720365,0.609956583070024
"COc1cc(O)c2c(c1)C1=CC(O)C(CC1(OC2=O)C)O",-38.0826462911994,-10.583721470172
"O=C1C=CC2=[N+](C(/C(=N/c3ccccc3)/C2=C1)(c1ccccc1)c1ccccc1)[O-]",-10.268719305968,37.4818497402043
"OC1OC(=O)C=C1CCl",0.45251790066188,54.0098530934977
"CC(c1ccccc1)CCN=N#N",-13.682582451405,-8.42956853255787
"CCOc1ccc(cc1)N(C(=O)C)O",-1.57023151492482,3.81850659459033
"OC(=O)C(c1ccc(cc1)Oc1nccs1)C",-28.7995560646834,-13.4608916636448
"CCC(=O)O",2.10873396040455,21.9571265647086
"CCOC(=O)c1ccc(cc1)N(C=O)O",0.0420922025597811,2.06060381894399
"CCN=C=S",-6.26659700268882,23.3603421390771
"c1ccc2c(n1)c1[nH]ccc1cc2",17.2199280510392,-30.1700980247185
"OO[C@@H]1CCCc2c1cccc2",-14.2933469172804,-9.89104381576525
"BrCC(=C)Br",-8.62392710380806,31.2967562337124
"O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2",-7.7949876211411,-2.63433050999222
"[O-][N+](=O)c1ccccc1C(=O)O",11.0300207447377,-15.1841183099135
"Cc1ccc(c(c1)O)O",-21.3549150704283,-5.18017317523021
"CC(CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C)C",-14.8278631622377,4.63351496151368
"Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C",20.0822886008303,-6.39480980275254
"Nc1cccc(c1)Cl",5.44898053848967,-8.3633597146296
"CC/C=C/C=C/C=C/C=C/C=C/OCC(O)C",0.234722856342094,45.3876557120116
"C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@@H](OC1=O)CC3",-45.6832516495115,21.5374694873715
"COc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-40.8597460404532,-14.310147835048
"Nc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]",15.7452730707053,-12.7895407757254
"COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O)C[C@](C2)(O)C(=O)C",-46.3913554544077,-6.68502836450171
"C[Si](N=N#N)(C)C",1.75136916029573,17.8628669077797
"CC#CC(c1ccccc1)(c1ccccc1)OC(=O)NC1CCCCC1",-13.7829345571128,-6.44470275161252
"c1ccc(cc1)P(c1ccccc1)c1ccccc1",-6.4960580285714,-34.5752720640689
"ONC(=O)c1ccc2c(c1)cccc2",-9.28081750359713,-4.11546740262498
"N#Cc1ccc2c(c1)nc([nH]2)N",43.7331746892682,-7.58258730051473
"CC12OOC1Oc1c2cccc1",-31.4583285324507,-22.528950149678
"Oc1ccc(c(c1Cl)Cl)Cl",6.39580237704625,-1.85620487762837
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1",-40.0516485683609,-11.8717517874536
"Clc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",32.1795894178982,-15.5264903690425
"CCCCN(/C(=N/O)/C=O)N=O",23.5412906783205,24.2665112609486
"CNc1ccc(cc1)[N+](=O)[O-]",16.7392972506873,-12.6658686171919
"C(C[C@@H]1OC1)CC[C@@H]1OC1",2.38105574381319,36.0981530500746
"O=CCC(C)C",-3.06678696910541,31.1693961118656
"OC1C(O)C2OC2c2c1ccc1c2c2ccccc2c2c1cccc2",11.130011201837,-54.535378840915
"CC(=O)Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",-4.10044208598975,3.62348843094455
"CC(O)C",9.05346074797201,42.827215195967
"CCl",19.3081163653716,19.4974163859354
"O=C1NCC(=O)N1",19.0498758958556,11.1518656487854
"Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O",-40.7103240241506,-12.2282216147383
"COC[C@H]1CO1",5.0540396106,37.4429091994542
"COc1ccc(cc1)CN(c1ccccn1)CC[N+](C)(C)[O-]",10.0980322353323,-25.88890357931
"NN(c1ccc(cc1)C)c1ccc(cc1)C",0.503843965326035,-20.8472802635415
"Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)[nH]c1=O",34.3232659819626,13.7616579484537
"OC(=O)CCl",3.28185424894481,23.2537807209046
"ClCC(CCl)Br",16.3384141265984,39.5731710620182
"CO/N=C(/c1csc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C/c1scnc1C",9.42446691235639,11.2517373009383
"O=NN(C(=O)c1n(C)cnc1N(N=O)C)C",25.6698037897715,11.0937921909575
"c1ccc2-c3c4c(-c2c1)c1ccccc1cc4ccc3",-9.46686190505614,-35.9773317387953
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1C",29.8411792713977,-3.31828561406079
"CC(=N)S",16.1631358048335,13.124542594738
"COc1nsc2c1ccc(c2)N",15.3784914831706,-20.3112817564099
"[O-][N+](=O)c1ccccc1O",14.8910831276294,-9.3472982955903
"Cc1cnc2c(n1)c1nc(n(c1cc2C)C)N",45.4754610745112,-5.58596328165181
"Nc1ccc(cc1)/C=C/c1ccccc1",-1.66969484697798,-14.2041601208322
"O=C1CCc2c1c1ccc3c(c1c(c2)C)cccc3",-28.8345763397484,-39.021619959489
"OC1CCCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-]",27.6359815116852,-23.2357345435403
"CCCCCCC1OC1",2.24876449552071,35.6828210839878
"c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4",21.8091743667127,-36.3274985760159
"NNC(=O)N",19.336887451737,9.02210492635144
"CC1CN(C)C2C(C1)c1cccc3c1c(C2)cn3C1CCCC1",26.092117313563,-0.141441176576552
"Nn1nnc2-c(c1O)nc1c2cccc1",31.2084995095124,-39.2149094858336
"N#N=NCC(C(C(C(CO)O)O)O)O",8.72385033951763,38.737849946061
"NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]",33.6224086596544,27.3323778021242
"c1ccc(cc1)Oc1ccc(cc1)/C=N/N1N=Nc2c(C1)[nH]c1c2cccc1",13.8530702082554,-40.7120322009509
"N#Cc1cccc(c1)/C=C/c1ccc(cc1)N",-2.00061220568127,-13.9858834604722
"COc1cc(O)ccc1Nc1c2ccccc2nc2c1cccc2",30.506996242881,-33.6409726802908
"Cc1c2C3NC3c3c(-c2c(c2c1cccc2)C)cccc3",-23.9223718877977,-35.7674393440951
"O=c1ccc2c(o1)cccc2",-31.3869688938337,-29.0355019008145
"Clc1nncc2c1cccn2",33.3001480476779,-12.96831484931
"CCN(C(=O)N(C)C)N=O",21.2255258640329,11.3585633389524
"O=NN1CCCCCCCCCCCC1",24.3651133157642,27.5003566310231
"Nc1cc([N+](=O)[O-])c(c(c1C)C)N",17.9508310893298,-8.11839151666083
"O=NN(Cc1ccc(cc1)C)C",-12.5225244091689,-4.17343764491594
"O=Nc1cc(ccc1C)[N+](=O)[O-]",20.2408071402009,-10.8816621798364
"Cc1cccc(c1N)C",-4.46827479656782,-19.2857526166927
"Cc1cccc(c1N)C",-4.47080294029824,-19.2837932457713
"[O-][N+](=O)c1ccc(c(c1)C)N",18.9855053287129,-8.89576005255096
"Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)O)(C)C",4.95526044602513,1.8330884807158
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N",-4.31286990531949,4.49011143471532
"NNc1ccccc1",1.64760892991842,-21.2761918811425
"O=C1c2ccccc2CCc2c1cccc2",-37.9616827421109,-14.3468994909526
"CC(N)(C)C",-15.2631860165126,29.6166594559009
"O=C1C=CC(=O)O1",1.88116721670348,52.8614232547143
"c1cc2ccc3c4c2c(c1)ccc4cc1c3cco1",-11.1731153273267,-36.0293018225493
"Cc1cccc2c1nccc2",16.5220411729646,-29.0723885992965
"CCCC[C@@H](COC(=O)c1cccc(c1)C(=O)OC[C@H](CCCC)CC)CC",-15.3052142847452,6.05158379748698
"O1CC1Oc1ccccc1",-19.792104732452,-7.55558648248291
"Oc1ccc(c(c1)C(C)(C)C)O",-21.4249641605121,-2.82167315939421
"COc1cc2-c3c(O)c(OC)cc4c3C(Cc2cc1O)[N+](C)(C)CC4",-33.9297763506536,-5.59222880405499
"CC/C=C/C=C/C=C/C=C/OCC(CO)O",0.283614471165294,45.2761221610228
"O=Nc1cccc(c1)c1ccccc1",-6.92993199106976,-30.1137141277955
"ClCCC(=O)N(c1snc2c1cccc2)CC",58.2399315876887,3.80873571186217
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1CCC2",12.3255744730418,-54.4218389034198
"CC(c1c(C)n(n(c1=O)c1ccccc1)C)C",42.1744958679792,-10.6936135561701
"S(Cc1ccccc1)SCc1ccccc1",-12.5034060409996,-10.8978768657658
"Nc1cc2nc3cc(N)c(cc3cc2cc1C)C",27.0478769415945,-29.6869869569901
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1CCCC2",27.5696703537973,-23.1962785041815
"OCCNC(=O)N(CCCl)N=O",22.9069035968837,11.430683799997
"[CH2-][N+](=O)[O-]",-4.75822131224075,25.1426248633726
"Nc1cc(N)c(cc1N=Nc1ccccc1)C",-2.34165143982098,-23.6365528568135
"Cc1cc(O)c(cc1C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(cc1C)O)C",-14.4451760753754,-19.6398108776304
"CCN(S(=O)(=O)c1ccc(cc1)NC(=O)C)CC",-4.09256327807226,5.89497577042561
"CN(c1ccc2c(c1)nc1c(c2)ccc(c1)N(C)C)C",27.8907098667658,-30.214664716997
"O=C(c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(Cl)ccc1",-38.2757946427148,-16.8793567559879
"OC(=O)C1CC=C(C=C1)OP1(Oc2ccc(cc2)C(=O)O)NP(Oc2ccc(cc2)C(=O)O)(Oc2ccc(cc2)C(=O)O)NP(N1)(Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O",-4.70261014950054,-10.2986377046584
"CCCCCCCCCc1ccccc1C(OS(=O)(=O)O)CO",-20.7211374910814,0.645038242167138
"Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O",2.98496668273996,-38.7313665609014
"IC(I)I",21.0147443402584,19.6912677133101
"ClCBr",17.6333162909538,17.552011184784
"O=C1NC(=O)C(N1)(c1ccc(cc1)O)c1ccccc1",-10.4456507935723,6.79732024401451
"CCCCC(=O)Nc1snc2c1cc(Cl)cc2",56.4239053291583,4.86883482189347
"C=CC(=O)OCCCCCOC(=O)C=C",4.78337508544179,53.4889286932418
"CC[C@H]1CN2CCc3c([C@H]2C[C@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC",-32.4234849070383,-5.47211471037002
"Cc1ccc(cc1NCC)O",2.9041823994007,-24.963768773364
"Cc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-15.1194785595793,-33.9807922869224
"c1ccc2c(c1)[nH]cc2",19.0326911965931,-32.3323238529582
"COc1ccc(cc1)OC",-24.8094968938086,-11.9501556590539
"O=NN1CCC[C@@H]1c1cccnc1",17.0077444471659,1.39164365193676
"CCCCCCCCO",4.28529564726006,31.2227158738899
"[O-][N+](=O)c1cccc(c1Cl)Cl",12.3478405726607,-5.747732807654
"O=C/C=C/C=O",-3.56416466199842,45.5820318349151
"Nc1ccccc1N",2.42003648489852,-20.5196934540518
"Cc1cc2c(C)cccc2c2c1c1ccccc1cc2",-17.3933865545388,-35.1656599972144
"[O-][N+](=O)c1c2CCC=Cc2c2c3c1ccc1c3c(cc2)ccc1",25.598160164485,-23.9716048320003
"O=C1c2ccccc2CN2N1Cc1ccccc1C2=O",-6.56897089971332,-4.56263698873367
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)cccc1",14.1250798585707,-11.3601832251929
"CC1CS1",25.0466322979867,19.0812779315204
"[O-][N+](=O)c1scc(c1)C(=O)N",30.2662368127747,-3.08881323543711
"c1ccc2c(n1)c1ncccc1cc2",17.1313353484226,-29.9971293568726
"c1ccc2c(c1)cc1c(c2)cc2c3c1C=Cc3ccc2",-7.27272982824969,-43.3471221825644
"C/C=C/C",-6.45433515448275,30.109556132578
"O[C@@H](c1ccc2c(c1)OCO2)[C@@H]1CO1",-29.6273084034897,-5.44421904866082
"c1ccc2c(c1)ccc1c2cc2cccc3c2c1C1OC31",-22.4397208992996,-41.4749437162978
"CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)N",-5.82076290429125,4.39681462704842
"OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)C1CC1",3.48200198865252,-4.47109742085652
"[O-][N+](=O)c1cc2c(Cl)nsc2cc1",16.7498700221112,-21.0202915869062
"[O-][N+](=O)c1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",30.7419213978298,-21.7670224091711
"O=C1c2ccccc2Cc2c1cccc2",-38.0163565041064,-14.271221623861
"Nc1ccc(c(c1)N)Cl",4.81275040897926,-8.47452395202446
"Fc1ccccn1",11.6428202718715,-29.6874488023263
"Oc1c2ccccc2cc2c1ccc(c2O)O",-14.6725282665528,-27.8725693759842
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-3.84885739091286,4.7231176656931
"COC(=O)C(=C)C#N",8.47280509534223,52.1368557065162
"O=Nc1ccc(cc1)Oc1ccccc1",-7.18021206009953,-28.8806195009699
"[O-][N+](=O)c1ccccc1",16.3537366616963,-12.6133373510071
"O=C=S",17.7079581970811,19.6138000106489
"NC(C(=O)O)CSC(C(Br)Cl)(F)F",6.81224469674649,18.0428027416856
"C[C@H](CN(C[C@H](O)C)C[C@H](O)C)O",9.63341940297359,42.9472338704847
"CC(c1ccccc1)N(C)C",-12.6214554254513,-12.1028748261506
"[O-][N+](=O)c1cn(c(n1)Cl)C[C@@H](COC)O",41.754051094035,-2.89923059192434
"[O-][N+](=O)c1ccc2c(c1)c1c(cc2[N+](=O)[O-])cccc1[N+](=O)[O-]",22.5654092178725,-18.1068866689096
"CC(=O)N(c1ccc(cc1)N=Nc1ccc(cc1)N(C)C)C",-0.485799367614664,-31.0519195299838
"[O-][N+](=O)C1=Cc2c3c1cc1cc4ccccc4cc1c3ccc2",-8.37133318580587,-44.6621000970711
"CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC",-15.0617035169041,6.38775752562825
"NNc1scc(n1)c1ccc(cc1)N",32.5158851182635,-5.46911482517559
"Cc1ccc(cc1)NN=NCc1ccccc1",10.322186557252,-18.058193185778
"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",2.0189150094711,12.9442190446802
"C[C@H]1CO1",4.37796942808336,37.6426450761167
"OC1=C/C(=N\c2ccc(cc2)[N+](=O)[O-])/C(=O)C=C1c1nnc(s1)NC(=O)c1ccccc1",9.76505706496916,-11.3529202478472
"Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",20.5489767633187,-8.74371348642916
"O=C(C(F)(F)F)C(F)(F)F",-10.828022951115,30.232711432016
"O=C(N(C)C)Nc1cccc(c1)C(F)(F)F",15.6212154382377,7.0035156674659
"COCCc1ccc(cc1)OCC(CNC(C)C)O",-33.6179843625261,4.10475150892811
"OS(=O)(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1",3.66611942500291,-37.7616814657433
"CC1(OC1)c1ccc(cc1)c1ccccc1",-8.78010923594042,-16.0712359909845
"O=C/C(=C(/C(=O)O)\Cl)/Cl",-4.93665129411407,42.9282835526614
"CCCCCC(=O)O",0.22383494279584,24.3080774685049
"Clc1ccc2c(c1)Oc1c(O2)cc(cc1)Cl",5.10331194335499,-1.7670583671773
"[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N",13.2416764820875,-6.95283084321577
"O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C",-22.2611028962963,10.6274994190852
"Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1",-39.0636864501376,-14.072629012876
"CC(=O)Nc1ccc(cc1)Sc1ccccc1",-5.00638520927922,5.7262976426081
"N#CCCN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C",1.29882398379284,-29.5616538893489
"ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl",1.98031661653696,-3.91155632677372
"CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1",-24.1847788697001,6.83086806376351
"OC(=O)C(C(C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",8.04117381444476,21.6941705675719
"COc1ccccc1N=Nc1c(O)ccc2c1cccc2",-0.87027634827362,-40.1867208276934
"O=CN(c1ccc2c(c1)cccc2)O",-0.0651653917068006,2.23872108280897
"CC(=O)c1ccco1",-11.0580267126541,15.5338498742155
"CCCCNCC",4.99281642502557,28.4932820910806
"[O-][N+](=O)c1ccc2c3c1-c1ccccc1-c3ccc2",24.4900550116617,-20.1837088259003
"[O-][N+](=O)c1ccc2c(c1)ncn2C",32.3350842570896,-17.5296110239138
"COc1ccccc1c1ccccc1",-15.6263662657079,-25.5886183618392
"CC(CC(=O)CC(C)C)C",-12.4941218157561,30.1849817302696
"Brc1ccc(cc1)/C=C/C(=O)c1ccccc1",-19.7765987398597,-21.0845587869018
"CNP1(NC)NP(NC)(NC)NP(N1)(NC)NC",27.828856694293,18.0579527633016
"Nc1ccc(cc1)CCc1ccccc1",-0.48367358768677,-18.7653433272779
"CCOC(=O)Nc1cccc2c1nc1-c2c[nH]cc1",18.6601790492107,-36.7477163190139
"Fc1ccc2-c3c(C(c2c1)C)cccc3",-20.3307100627279,-30.6421853781678
"Nc1cccc2c1C(=O)c1cccc(c1C2=O)N",-40.8817057687144,-15.2793688647341
"CCn1c2ccc(cc2c2c1cccc2)N",29.0659354487684,-28.4577445628912
"Cc1cccc2c1N(C)C1=Nc3c(C1C2C)cccc3",-6.09683719185861,-26.0999558809728
"OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC",-41.3880040750204,-15.0716429249722
"CCCCN(CCC(=O)OC)N=O",25.2064241278787,28.6931656099377
"Clc1ccc(c(c1)N)[N+](=O)[O-]",12.1645713676317,-7.24736112016703
"COCC=O",-3.37960546141164,32.2329764493743
"Cc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.1166870910899,28.5327884331678
"CN(N=Nc1ccc(cc1)[N+](=O)[O-])C",14.3373997908648,-16.1234801700463
"ONc1cc(C)ccc1C",-10.724714843899,-21.9554244288958
"c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)N3)cccc4",-23.8150940805464,-34.8058801630507
"O=NN1CN2CN(C1)CN(C2)N=O",22.4144086870432,26.4293854911203
"NNc1nc2c(s1)c1c(cc2)nc2c(c1O)cccc2",22.8225573130827,-34.3766661795686
"OC(=O)[C@H](Br)Cl",3.68898658362002,23.1317300418515
"NC(=O)C1CO1",-5.10119263055641,12.0923428255942
"COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C",4.85557366258319,1.78524980480487
"Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N",36.3919767241963,-8.40672900639639
"O=C1c2cc(ccc2-c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-]",18.1282347484019,-18.0368296847796
"OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)N1C(=O)c2c3c1cc1c(OC)cccc1c3c1c(c2)OCO1",-32.7859751877096,-14.1061397243132
"SC[C@@H](C(=O)O)NC(=O)C",6.46826331965816,10.9498260435212
"CC1=Cc2nc3c(c(c2C(C1O)O)C)ccc1c3cccc1",23.2588929151506,-38.499289419157
"CCCCON=O",1.57908360916061,27.161113745288
"ClC[C@@H]1O[C@H](CCl)O[C@@H](O1)CCl",14.5962774836605,34.708968411996
"Fc1ccc2c(n1)cccc2",20.7715319535432,-32.9551243852934
"N1CCN(CC1)c1ccccc1",4.03725879928582,-26.4945744606768
"COC(C)(C)C",2.56745034847156,39.0827856276723
"CN(CCNS(=O)(=O)c1cccc2c1nccc2)C",15.3199117460894,-28.4997543335074
"Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1",-36.8399155214667,-25.6483596062628
"Oc1ccccc1c1ccccc1O",-14.2938347555402,-27.1043842305375
"COc1cc(C=O)ccc1OC",-25.9346365985627,-10.0037688834538
"ClCc1ccc(cc1)CCl",-9.89668732494514,-12.0250647618791
"Oc1ccc2c(c1)c1c(C)c(N)cc(c1[nH]2)C",26.9641361194652,-36.8437875133831
"Cc1ccc(cc1)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",1.63460861075106,0.10578707519664
"CC(=O)OCN([N+](=O)[O-])C",-10.1873475973844,22.3275097010349
"CC(c1c(N)ccc2-c3c(Cc12)cccc3)C",-5.68535542137419,-23.1249670997408
"Cc1cccc2-c3c(C(c12)C)cccc3",-19.6420927325775,-31.1457314439294
"[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]",-9.23323271889733,21.1557526076698
"CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC",13.5385577876582,13.7760021471097
"CCCCON(C(=O)c1ccc(cc1)OC)OC(=O)C",-21.4256631616474,7.79475291372005
"Br[C@@H]1CC[C@H](Br)[C@H](Br)CC[C@H]([C@H](CC[C@H]1Br)Br)Br",17.534605878542,40.9282115110647
"CN(C(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",33.7667203273752,29.7356436327523
"CN(CCCNc1c2ccccc2nc2c1c(ccc2)[N+](=O)[O-])C",35.2545122142537,-25.1899338610385
"c1ccc2-c3ccc4c(c3C3C(c2c1)O3)cccc4",-22.8633698428768,-41.2516488560332
"CCN(C(=O)/C(=C(\OP(=O)(OC)OC)/C)/Cl)CC",10.8505628900605,8.33890962198237
"OC(=O)C(CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N",6.80156761078335,15.7225452844542
"COc1cc(OC)c(c(c1)n1c(cc(=O)c(c1c1ccc(cc1)F)C)c1ccccc1)Cl",13.4160912782807,-31.97440613853
"Nc1c2cc(C)ccc2nc2c1cc(C)cc2",27.222486723638,-33.7778637927628
"FC(C(C(F)(F)F)F)F",15.3004606432883,26.2079975231814
"Cc1ccc(c(c1C(c1ncc(n1C)[N+](=O)[O-])O)O)C(C)(C)C",31.5829179881655,-8.53333266364543
"CN(c1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C)C",36.3571359601025,-8.6827303687508
"CC/C=C/C=C/C=C/C=C/C=C/C=C/OCC(CO)O",0.283585690775849,45.2761400769598
"CC(=O)Nc1cccc(c1C)N=Nc1cccc(c1C)NC(=O)C",-7.11888914340141,5.64023976680625
"CNC(=O)NC",17.5415067095037,9.96051755120151
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"OC(=O)CCCCCCCCCCCNC(=O)C1CC(N(C1(C)C)O)(C)C",-1.28110823791416,19.2969483665488
"O=C1CCCc2c1cc(C)c1c2ccc2c1cccc2",-28.8831147915716,-37.7306985949444
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"CCNS(=O)(=O)c1ccc(cc1)C",-9.72847294281565,-19.0636089486657
"N#CCC[C@H](C#N)C",-7.22383176137175,26.1908302947828
"Cc1c2ccc3c(c2nc2c1cccc2)cccc3",22.8697205737383,-38.103173891476
"O=C(C(c1ccccc1)N)NC1C(=O)N2C1SC(C2C(=O)OCc1oc(=O)oc1C)(C)C",1.45100464598405,8.66851154505247
"O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1",-31.7927152720536,-29.0109167597434
"CNCCCN1c2ccccc2CCc2c1cccc2",7.07272024887516,-16.6789871457637
"Clc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",12.011120154499,-6.91884143680468
"CCOC(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",7.09427355686026,-25.5850206703229
"Cc1c(C)ccc(c1C)C",-14.5614287002469,-11.7588378382981
"O=NN(C(C(=O)C)OC(=O)C)C",-11.5909217545044,23.8966533344102
"[O-][N+](=O)C1=Cc2c3c1cccc3c1c(c2)cc2c(c1)cccc2",-8.37127564634396,-44.662461871414
"O=c1cc(C)c2c(o1)c1CCCN3c1c(c2)CCC3",-30.9046288038317,-27.3167944078074
"O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-41.2269423284286,-11.7070160690182
"CCCCCC(/C=C/C1C(O)CC(=O)C1C/C=C/CCCC(=O)O)(O)C",-1.6076954262008,24.871843179839
"CC(=O)Nc1ccc(cc1)O",-4.50748862836031,5.12064018597971
"[O-][N+](=O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]",26.3651309075882,38.1423284557633
"N#N=NCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C",0.715892308131206,17.3547012880399
"O=c1oc(c(o1)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(c1n2C(C)S1)C(=O)O)C",30.6009151327438,13.6320036377163
"OC(=O)Cc1cccc(c1)[N+](=O)[O-]",22.9950644013814,-10.2943807927923
"Cc1cc(C)c(c(c1)C)C",-14.2549751893047,-14.4082333953953
"CC(=O)N",-4.13417880203271,11.7737350235594
"ClC/C(=C(\C(=O)O)/Cl)/C=O",-5.08020490875812,42.3498522904857
"CC(=O)n1ncc(c(c1=O)Cl)Cl",2.29518712451392,0.828014596358744
"ClCC(=O)Nc1snc2c1ccc(c2)Cl",56.373640800917,4.82019422895236
"Clc1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl",12.1784963262199,-4.86436284093088
"CC(c1ccc(cc1)OC[C@@H]1OC1)(C)C",-28.9749043336536,2.65070289516276
"ONc1cc2c([nH]1)cccc2",21.1097775558721,-33.084634867204
"Cc1cnc2c(n1)c(C)c(c1c2nc(n1C)N)C",45.4683186822949,-5.50404285320733
"CC1CN(N=O)CC(N1C(=O)c1ccccc1)C",-8.63466693334655,-3.85253584643552
"Nc1ccc(cc1C)S(=O)(=O)O",3.34445411913742,-35.6301665816686
"O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C(=O)O",-41.0119725011289,-11.5070962848759
"Nc1c(C)cc(c(c1C)[N+](=O)[O-])N",18.4075289909904,-8.42982702968997
"CC(O)(C)C",-11.7039170667808,33.4375220024943
"CC(CC(=O)Nc1snc2c1cc(Cl)cc2)C",56.4087443596429,4.84759271472627
"O=C([C@H]1[C@@H](C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2",-19.5009854806836,13.3450833120935
"NCN",21.0598949272531,17.8752280463491
"ClCC1C(CCl)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl",19.9159801547399,45.7363904556244
"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",-48.9420626653709,1.45407855382912
"CCCCOCCOCCO",5.31752714490466,33.5519741408618
"CCCCCCCCCCCCCC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)O",-5.86542327887786,0.887507505768172
"BrCC(COP(=O)(OCC(CBr)Br)O)Br",16.4728698516327,41.4885894126793
"OCc1ccc(o1)C=O",-12.2451850134313,14.7077976880022
"Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)cc2",-10.3580982486956,-28.4807616660699
"CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC",-15.3769819884627,6.11563736311081
"C[C@H](CN)O",9.68238884302461,42.7071213906877
"ClN1C2C1c1ccccc1-c1c2cccc1",-24.0822911537339,-33.0854917895434
"ClCCN(CCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)CC",38.4355220892447,-23.8523716555876
"ClCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-11.3073401195369,-40.6783727058849
"OC(=O)C1CSSC(C(=O)N1)(C)C",6.37855794837992,10.2385908409727
"[O-][N+](=O)c1cccc2c1oc1c2cccc1",19.1881708434444,-22.0774274237336
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"ClC(=O)c1ccc(cc1)[N+](=O)[O-]",9.33289852310082,-15.0435571077661
"OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C",-32.9198821169723,4.03366597678958
"O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl",21.0812921244272,44.3650180508006
"O=Cc1ccccc1O",-24.887561737134,-9.85178658443025
"OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O",-42.6963771932771,-9.79485677840611
"CCOc1cccc(c1)N",2.18997756702296,-15.0379826954154
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"C=CC(=O)OCC(C)(C)C",4.97146952893036,54.242131477204
"[O-][N+](=O)c1cc2[nH]c3c(c2cc1N)cccc3",31.7136302601415,-22.5812292900971
"O=C1c2ccccc2C(=O)c2c1ccc(c2[N+](=O)[O-])C",-41.1199303097925,-16.9016747346918
"Oc1ccc(c(c1)Cl)Cl",5.59935305038101,-1.45878929752237
"O(Cc1ccccc1)Cc1ccccc1",-13.2248452285446,-10.5712891095278
"Cc1ccc(cc1)CC[C@@H]1OC1",-27.8961664993951,-2.56978072042517
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"O=C1OC(=O)c2c1cc(cc2)C(=O)O",-3.59591647245964,-9.49392253657186
"C[n+]1c2ccccc2c(c2c1cccc2)N",30.2347718909039,-29.8318107841113
"O[C@@H]1C=Cc2c([C@H]1O)c1ccc3c(c1cc2[N+](=O)[O-])cccc3",0.402696282824043,-53.5085546310333
"Cc1ccc(cc1)S(=O)(=O)OCc1ccc(cc1)[N+](=O)[O-]",-15.1492928807814,-20.9205676197658
"O=C(c1ccccc1)/C=C/c1ccc(cc1)Oc1ccccc1",-19.8654100226099,-21.0089795682601
"COc1ccc(cc1N)C",-0.619332424542725,-16.2145742031482
"CCCCC=C",-1.42864630150372,28.2068497637544
"CC(=O)Nc1ccc(cc1)/C=C\c1ccccc1",-5.26643895929229,5.64986392695575
"FC(C(Cl)(Cl)F)(Cl)Cl",15.6475359216799,18.8554166573438
"CC/C=C/CC/C=C/C=O",-2.43783748188681,45.3267287134739
"OC1C=Cc2c(C1O)ccc1c2cccn1",3.35399988949607,-50.7847599151823
"CCCC[C@H](COC[C@H]1CO1)CC",2.79048449787984,33.891843509263
"Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O",-34.5739200031574,-25.7716593987355
"CCN(c1ccccc1)Cc1ccccc1",5.33109710028445,-27.0379181322183
"COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC",-24.3833989469774,-11.8083096247404
"CCCCN(C[C@H](C1=CC(=[N+]=[N-])C(=O)C=C1)O)N=O",26.3221355699627,29.2346886332527
"Oc1c(O)cccc1O",-20.990108320653,-8.27572261639503
"COS(=O)(=O)OC",-7.53936792107703,18.3808144237532
"CN(c1ccc(cc1)N=Nc1ccc2c(c1)scn2)C",1.28056226538342,-29.6598829095716
"NN(c1ccccc1)c1ccccc1",0.682431000127561,-20.8956773832988
"CCN=[N+](C)[O-]",17.9203311351699,25.5792411783155
"[O-][N+](=O)c1ccc2-c3cc4CCc5c(-c4cc3CCc2c1)cccc5",24.124701069236,-12.6852973194446
"OOC([C@@H]1CC[C@H](CC1)C)(C)C",-13.6367879135071,33.2156049524795
"OC(=O)/C=C/C=C/C(=O)O",-5.39318983715601,39.7698766639836
"O=C1Cc2cc3ccc(cc3cc2C(C1O)O)[N+](=O)[O-]",20.006814758135,-16.0323459141791
"CC(CCON=O)C",1.55520797314125,27.0066871015747
"CCNC(=O)CCC(C(=O)O)N",4.66098466391669,14.8205241574179
"CCCCC/C=C\C=C/C=O",-1.70937078829801,45.6326411855604
"CCCN(C(=O)N)N=O",21.3662166383478,10.7585793582354
"CCCCCCCC/C=C\CCCCCCCC(=O)OC",-17.0325890521951,25.0859591202458
"Fc1ccc(c(c1)F)N",3.33753877407293,-18.3550517233326
"[O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(F)(F)F",14.6576881821618,-5.66710968841269
"OC(COc1cccc2c1C=CC2)CNC(C)C",-33.4125662506276,3.82187941321013
"c1ccc2c(c1)c1ccc3c(c1cc2)nccc3",17.8265418753541,-29.8909719011851
"ClCC(=O)N(c1snc2c1cccc2)C",57.8946851988516,3.99197305950659
"CCCCCCCCS(=O)[C@@H](Cc1ccc2c(c1)OCO2)C",-29.202045048825,-5.61229235993669
"CCCCC(=C)C=O",-6.08876555029344,45.3017650690699
"Nc1ccc(cc1)Sc1ccc(cc1)N",4.05387695508116,-18.4904701792846
"COc1ccc(c(c1)OC)N",0.694459618573583,-15.338019329728
"CC(=O)N(C)C",-3.89294639336375,11.6239957832704
"COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](Cl)[C@H](C(=O)c1c(=O)o2)Cl)C=CO3",-42.3601675342399,-25.1309094551306
"OC1C(O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",26.3975935403963,-17.489596427044
"OC(=O)C1OC(Oc2cccc3c2cc2ccc4c5c2c3ccc5ccc4)C(C(C1O)O)O",-13.0037855235403,-31.4609226514461
"CCN(CCOc1ccc2-c3c(C(=O)c2c1)cc(cc3)OCCN(CC)CC)CC",-27.0365548152735,-23.290539792874
"O1CCOCCOCCOCCOCCOCC1",9.37137458600037,34.8538950881512
"CCOC(=O)C[C@H](C(=O)OCC)SP(=O)(OC)OC",-13.5013858971981,20.2370882267064
"O=C1C(c2ccc3c(n2)cccc3)C(=O)c2c1cccc2",21.2367709657083,-32.9992230740005
"CC(=O)O",3.2862385269021,22.9805807450692
"Cc1ccc(cc1N)N=Nc1ccc(c(c1)N)C",-2.73812213190822,-22.7187575008661
"ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl",-1.71297023736918,51.1722211730148
"CCN(CC)CC",10.1638601759724,30.3326742237245
"BrCc1cccc2-c3c4c(-c12)cccc4ccc3",-13.0984104945943,-37.0801199370033
"N#N=NCC(Cn1cnc2c1nc(N)nc2N)O",45.2029796482748,13.2133203939519
"O=C=NC1CCCCC1",-2.889057506832,36.331957438783
"C=CC(=O)OCCCCCCOC(=O)C=C",4.78522162268094,53.4873887475011
"O=c1n(CC2CO2)sc2c1ccc(c2)OCC1CO1",-29.499283054223,0.875774639961159
"CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl",34.1375672366007,1.92399540127959
"O=Cc1ccc(cc1)O",-24.8285670069678,-9.69928321407902
"CCCSSCC=C",-1.18217266147502,28.179297577647
"OC(C(Cl)(Cl)Cl)Nc1snc2c1cccc2",57.8382760922807,1.24614268661443
"NNC(C(=O)O)(Cc1ccc(c(c1)O)O)C",-23.8705557059761,-4.93398214096506
"Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br",-12.1262983033887,-18.3727506450344
"Clc1cc(N)c(c(c1)S(=O)(=O)O)O",10.1662563708707,-4.9818637833537
"c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1",22.5583551147258,-35.9115916322129
"C1CCCC1",-0.758631749336031,34.8070582332917
"ClC(C(Cl)(Cl)Cl)Cl",13.0244388300685,33.5610310065789
"ONc1ccc(cc1C)C",-10.7278289290545,-21.9793715379928
"CSSC",19.8129619082704,15.8240597125604
"COc1cccc2c1nc1occc1c2OC",-29.2396553304664,-19.1089010654841
"Cc1c(C)cccc1C",-14.5699413643074,-11.426965218972
"Oc1c2c(OC3C2C=CO3)cc2c1c(=O)c1c(o2)cccc1O",-40.6765294700359,-26.3277723148887
"N[C@@H](C(=O)O)Cc1ccc(cc1)F",2.79495446025777,15.3947770222595
"NC(C(=O)O)CSC(C(Br)Br)(F)F",6.79426413497689,18.0020126725375
"Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O",-34.6878698751031,-25.9585902930474
"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",-46.6479881414108,-5.00115583421801
"COc1nncc2c1nccc2",33.1631059654862,-12.9114636657823
"Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C",24.9988277275844,-37.8877674012957
"COc1cc(ccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)N)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O",3.70236647993585,-43.999296944495
"N#N=NCC(Cn1cnc2c1ncnc2SC)O",45.1823916099628,13.2212542413931
"COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC",-30.2325351769422,-14.7389666622314
"BrCCC(=O)N1CCN(CC1)C(=O)CCBr",-4.54807306987508,15.970253201415
"Clc1ccc(cc1)c1nc2c(o1)cccc2",9.99235474509677,-37.8622288012094
"OC1CCCCC1",-0.398226598241149,37.3291305371218
"N#N=Nc1ccc(c(c1)[N+](=O)[O-])F",15.2182094100392,-15.2878540139248
"[O-][N+](=O)c1cc2ccccc2c2c1c(cc1c2OCO1)C(=O)O",-33.6284484169394,-14.5121296166987
"CCCCN(CC)CC",4.95504146453086,27.6782076254454
"CC(COC(=O)C(=C)C)C",5.49300775917382,49.7983567059662
"Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl",4.64912380950078,-4.93767590728056
"Oc1cc2c3c4c1cccc4ccc3cc1c2cccc1",-13.1473690330445,-28.5306774571983
"O[C@H]1C=Cc2c([C@@H]1O)c1cc3c(nc1cc2)ccc1c3cccc1",2.26149093438631,-51.8072767131121
"O=NN(C(=O)C(C(C)C)NC(=O)C)CC(=O)O",5.22437626061734,11.4847522398799
"[O-][N+](=O)c1ccccc1Nc1ccccc1",15.7305838673456,-11.068993793769
"Clc1ccc(c(c1)Cl)O",6.56946361363948,-0.832114464849666
"C[C@@H]1CN(N=O)[C@H](CN1N=O)C",24.550594415065,25.7379833276484
"Clc1ccc(cc1)C(=O)Cl",-0.321312087048067,-3.37525547499554
"O=C(c1ccccc1O)OCc1ccccc1",-13.9493899009085,0.413580663988806
"OS(=O)(=O)c1ccc(cc1)NN=Nc1ccc(cc1)S(=O)(=O)O",2.36236250599598,-31.9482417869087
"ClC(=O)CCc1ccccc1",-16.0586739376667,-11.7526595612764
"Nc1ccc2c(c1)nc1c(c2N)cccc1",28.0998543629546,-32.2371191696591
"NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",4.09885490301566,12.0133989139721
"CCc1ccc2c(c1[N+](=O)[O-])C(=O)c1c(C2=O)cccc1",-41.1565395293636,-16.9565073686066
"FC(C(F)(F)F)C(F)(F)F",15.2914696960954,26.207655589863
"ClCC(CBr)(Br)C",14.9318871257145,39.6681931950727
"Nc1ccc(cc1)N=Nc1ccc(cc1)N",-0.25823071795869,-24.0347496753511
"O=C(Nc1ccccc1)CC(=O)C",-6.56286498116227,7.28727387136091
"c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)cc2",-9.46652628895385,-35.9773669806731
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1F",29.8413128679265,-3.38708124733515
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)[n+](c2c1cccc2)[O-]",23.8762735912696,-22.6547319451991
"Brc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.8042289929553,-3.4080418110619
"ClC/C=C/CCl",-7.3286322210179,32.173250000132
"ONc1ccc2-c3c(Cc2c1)cccc3",-9.30548543635056,-22.6212798132485
"Cc1ccccc1Br",-11.5755479877165,-15.3830372825875
"OCCN=N#N",9.33002870171473,38.3989902377123
"Nc1ccc(cc1)N",2.63207333928172,-19.001838222077
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1C(=O)C)O",-40.3925458077906,-10.5262532455377
"[O-][N+](=O)c1cc(ccc1O)c1ccccc1",26.471561611147,-15.2809691226024
"O=NN(Cc1ccc(cc1)[N+](=O)[O-])C",-12.4103306952078,-4.11227515289622
"O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N",-41.0708118507005,-15.0747119820919
"Clc1c(O)cccc1Cl",6.24616960474574,-1.679312411971
"[O-][N+](=O)c1ccccc1C(=O)Cl",9.32695477921549,-14.9566936536898
"CCNC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O",-35.7059900826034,2.60457499530946
"Nc1sc2c(n1)c(Cl)ccc2",35.0586438513021,-5.42713961653961
"CC(c1cc(N)c(cc1N)[N+](=O)[O-])C",17.5192692025845,-8.34450734228072
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Cl",29.7969946897424,-3.37569729630142
"CCn1c(N)nc2c1ccc1c2ncc(n1)C",45.4620157129214,-4.79128071320989
"[O-][N+](=O)NC(=N)N(N=O)CCCCCC",26.8890834497803,23.1864470825075
"Nc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.4105400779461,-12.7423877062531
"CC(C(C)(C)C)OP(=O)(Cl)C",11.3693994950866,46.1510946986707
"O=C1C=CC(=O)C(=C1)C(C)(C)C",-10.143858937528,39.0649883437025
"CCCCON(C(=O)c1ccc(cc1)Br)OC(=O)C",-21.3881957335459,7.81687460616408
"Cc1cccc2c1-c1ccccc1C2C",-19.6731126538015,-31.2283473037699
"O=C1C=Cc2c(C1=O)ccc1c2c(C)cc2c1cccc2",-22.1787944575257,-25.4018503221534
"OCCN(CCO)C",11.6248454493891,30.4462940622657
"C/C=C\C=C/C(=O)O",-5.00687961734097,39.866987402201
"C[C@@H]1CCc2c1ccc1c2ccc2c1cccc2",-18.8251363277946,-36.6379562001123
"Sc1nc2c([nH]1)cccc2",40.3398878991661,-11.4894863796464
"Ic1ccc(cc1)N=N/C(=N/Nc1ccc(cc1)[N+](=O)[O-])/c1ccccc1",15.3140599946731,-14.1405788792879
"[O-][n+]1cccc2c1C1OC1C=C2",5.31399956552434,-51.1812918468469
"ON1c2ccccc2/C(=N\c2ccccc2)/C1(c1ccccc1)c1ccccc1",-22.3579793614768,-17.4813551489551
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cc(cc2)C",11.8795041539853,-54.9119546771953
"OC(=O)CCN[N+](C)(C)C",1.79770259946349,22.2430650339974
"[O-][N+](=O)C1=Cc2c3c(O1)cccc3ccc2",-17.2318725264988,-25.0808393998627
"BrCCC(Br)Br",13.7330232099936,41.5770501525278
"CC1=CC(=O)C(=CC1=O)C",-9.27454332102717,39.3423106099395
"O[C@H]1C(OC[C@H]([C@@H]1O)O)Nc1ccc(cc1)C",24.4553382736146,-4.56525009943798
"BrCCOC(=O)CC(C(=O)OCCBr)O",-20.769291181507,23.0736294852167
"CC(=O)OCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-15.0577218955826,-45.2722942064196
"CCSC(=O)Cl",6.10035293086865,26.0241758897544
"CCN(c1ccccc1)CC",4.07669984999221,-26.7831871468856
"O=C1c2ccccc2C(=O)C1(O)O",-18.72488930558,-14.6811144327787
"CCCCN(C(=O)N)N=O",21.38396108891,10.7104045795621
"CN1CCC(=CC1)c1ccccc1",-17.7934949944415,-12.4858525584803
"ClCCN(c1ccc2c(c1)oc(c2)[N+](=O)[O-])CCCl",28.0158690195606,-11.9970239463824
"Cc1ccc(c(c1)C)/N=C/N=C/N(c1ccc(cc1C)C)C",-6.04436650544268,-25.8943173731446
"COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)O)O)C(=O)c1c(C3=O)cccc1O",-47.5511953312308,-3.63774998115441
"COc1cc(ccc1N=N[C@@H](C(=O)Nc1ccccc1OC)C(=O)C)[N+](=O)[O-]",-2.31111528451508,0.5237924758389
"OC1C=Cc2c(C1O)cc1c(c2)ccc(c1)[N+](=O)[O-]",-0.175161198307842,-53.987342163998
"O=NN(CC(=O)C)COC(=O)C",-11.4551817613191,23.7640373860394
"COc1ccc(cc1)/C(=C\C(=O)O)/Br",-25.8426559779175,-12.7340439528649
"ClC[C@H](O[C@@H](CCl)C)C",10.8324712631012,40.6540298554344
"Cc1ccc(cc1)NS(=O)(=O)c1cccc2c1nccc2",14.2284831082284,-27.6010348123663
"COC(=O)c1ccc(cc1)C",-13.0597397006511,1.45127854392355
"CC(=O)OCc1ccco1",-12.7038501224153,15.359400539535
"CC(c1cccc(c1)C(OOC(C)(C)C)(C)C)(OOC(C)(C)C)C",-9.95887875705797,-15.6794178608986
"CNS(=O)(=O)c1ccc(cc1)N",1.20800841205911,-18.998683217594
"Cc1c2cccc(c2nc2c1ccc1c2cccc1)C",22.8592332057945,-38.1984173076261
"CCc1ccccc1N",-5.15318069365351,-19.0934029686499
"C1=COc2c(C=C1)c1cc3ccccc3cc1c1c2cccc1",-11.9808136301829,-33.8095337633536
"C1C=Cc2c(C1)cc1c3c2ccc2c3c(cc1)ccc2",-1.98806250677794,-50.7346794529178
"[O-][N+](=O)c1ccc(cc1)N=Nc1ccccc1",14.1875630659046,-15.7471947479344
"C=CC(=C)CCC=C(C)C",-9.07194461348278,47.2062845070303
"Cc1cc(cc(c1)C)[N+](=O)[O-]",19.8048066344087,-10.4631279035949
"Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O",-40.7068441401084,-12.0422347046498
"CCCOC(=O)c1cc(O)c(c(c1)O)O",-16.1748934514143,4.20706125395764
"ClCCN(c1ccc2c(c1)cccc2)CCCl",4.73912756695739,-25.0950540164442
"OC1C(O)C(O)COC1(O)CN(c1ccc(cc1)C)N=O",24.5816969895223,-3.99120081368219
"O=C=Nc1ccc(c(c1)N=C=O)C",-4.90327884511082,-31.7737158028211
"ClC(=C)C#N",14.2582820867737,20.8605617921434
"COc1ccc2c(c1)[nH]c1c2CCN=C1C",-27.2694471350864,-17.2443954415187
"COc1cccc(c1)/C=C/c1ccc(cc1)N",-0.378652453196866,-14.3584343057367
"OCCN(N=O)CC",22.7538883252136,27.0954738008115
"Clc1ccc2c(c1)nc(n2C)N",43.7203970851172,-7.17297110308997
"OC(=O)c1cccc(c1C)[N+](=O)[O-]",10.8941721168386,-15.7287489092509
"ClCCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",5.14370060386836,13.6478442000326
"OCC1OC(CC1O)n1cnc2c1nc(O)nc2N",46.5650414113438,15.7179679257875
"Oc1ncnc2c1cccc2",23.1671678592878,-31.9031807536458
"O=CC(=C(Cl)Cl)C(Cl)Cl",-4.93499241773595,42.8370265917274
"CC(=O)OCc1ccc2c(c1)OCO2",-29.8757866696644,-6.03755637293126
"ClC(/C(=C(/C(=O)O)\Cl)/C(=O)O)Cl",-5.09045338789927,41.9836022496262
"OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1",-40.0563596382333,-12.0825174535395
"Nc1ccc2c(c1)cns2",15.9367612472175,-21.5222227317399
"[O-][N+](=O)c1ccc(cc1)c1nc2-c(c([nH]1)N)ncn2",49.3555147862279,14.4959103569531
"Sc1nc2c(s1)cccc2",37.0805796311785,-5.73642026999084
"N#CCC[C@](C#N)(CBr)Br",-7.08203030005587,26.2206103227931
"COc1ccc(cc1)N=[N+](c1ccc(cc1)OC)[O-]",-7.66197394489145,-20.7751699338065
"COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",19.4952807569308,-4.2521204169712
"COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",19.4951447087628,-4.25167350679093
"CCOc1ccc(cc1)[N+](=O)[O-]",13.2262219106853,-10.9386491714975
"NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1",-13.2978938325614,17.0906718603148
"Clc1cc(N)c(cc1c1cc(Cl)c(cc1Cl)N)Cl",5.15732656678299,-9.8851596595326
"ClCCN(C(=O)NC1CCCCC1)N=O",23.0334581362324,11.4567085771078
"Cc1ccccc1N=Nc1ccc(cc1)N(C)C",-0.951466748191759,-28.1276352258544
"[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",23.9252482852283,-20.2474876267858
"[O-][N+](=O)c1ccc2c(c1)Oc1c(O2)ccc(c1)[N+](=O)[O-]",14.1058605577318,-11.3591684307186
"O[C@@H]1[C@@H]2O[C@@H]2c2c([C@H]1O)ccc1-c3c4c(-c21)cccc4ccc3",10.9633182355351,-54.6365619763796
"Nc1ccc(c(c1)Cl)c1ccc(cc1Cl)N",5.31795362541092,-9.63532804265702
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(=C)C1)O)C",-18.1923586103831,40.2914488114014
"O=C1C=CC(=O)N1c1ccc(cc1)Cc1ccc(cc1)N1C(=O)C=CC1=O",-7.75053184079522,3.46516094246167
"CCCC[C@@H](C(=O)O)CC",1.7895208242635,24.9252830151345
"Cc1ccc(c(c1)C)OP(=O)(Oc1ccc(cc1C)C)Oc1ccc(cc1C)C",-18.1606217827751,-5.70227771107588
"CCCCCCCCCCCCCOC(=O)C[N+](CC)(CC)CC",-16.2826203739667,23.3089907308226
"COC(=O)c1ccc(cc1)C=O",-13.0454348099609,1.48750126694684
"CC(C1C(=O)N2C1SC(=C2C(=O)O)C1CCCO1)O",6.12901972649328,44.1769330732718
"ClC1=CC(=O)C(C1=O)(Cl)Cl",-7.95165706106285,43.6775204493318
"O=CC1C(=CCC2C1(C)CCC1C2(C)CCCC1(C)C)C=O",-17.1978832632437,42.0720817246762
"N#N=Nc1nc2c(n1C)cccc2",44.6937905485925,-11.7632818787399
"CN(CCN(c1ccccn1)Cc1ccc(cc1)O)C",10.2708678756047,-25.6784658648142
"CC1OC(=O)c2c(C1)ccc(c2O)C(=O)NC(C(=O)O)Cc1ccccc1",-17.6752558228952,3.24174234597053
"OC(=O)C(CC(=O)O)(CC(=O)O)O",1.02606997811245,20.2783197406636
"O=CNc1scc(n1)c1scc(c1)[N+](=O)[O-]",33.072989367588,-3.81978817922564
"CCC(=O)/C=C/C1C(=CCCC1(C)C)C",-10.5733687260544,44.5191186273382
"c1ccc(cc1)NNc1ccccc1",2.43945969323383,-20.6981862893908
"CCCCCOc1cccc(c1)NC(=O)OC1CCCCC1N1CCCC1",-24.2410623695585,6.75105165929598
"CCCN(CCC)CCC",5.0370292744049,27.4290364132139
"O=C1NC(=O)C(=C(Cl)Cl)C1",-2.60896453890475,12.1786854575606
"NC(C(=O)O)C(C)C",5.20707908994673,17.6925738990691
"CCCCCC(=O)OCC=C",-17.0412145808882,24.3315724835338
"Nc1cccc(c1)C(F)(F)F",-2.10859567787814,-17.2548124804926
"COc1cc(ccc1NC(=O)C)[N+](=O)[O-]",-4.2919056902542,3.49386319781667
"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",-16.7977701687666,34.0320828803162
"CNS(=O)(=O)c1ccc(cc1)NC(=O)C",-4.13146260069493,5.87717527932377
"OC[C@H]1O[C@@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O",40.6087255472564,17.6381587536023
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1CCCCc1c1c3c(cc2)ccc1",27.6006298243983,-23.1654910482127
"O=NN(c1ccncc1)C",8.634853076944,-27.9318972927635
"COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(O)c(cc4)OC",-32.7660656150378,-2.57603347148124
"CNC(=O)O/N=C\C(SC)(C)C",15.581265804619,12.3057073171946
"CC(=O)Nc1snc2c1cccc2",57.1530360990875,4.34344784899208
"C=CCN(C1c2ccccc2-c2c(C1N1C3C1c1ccccc1-c1c3cccc1)cccc2)CC=C",-24.2546033195307,-32.0924711998802
"[O-][N+](=O)c1oc(c(c1Cl)Cl)C(=O)C",31.7646318368057,25.96904177653
"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",-31.5131696176361,12.6021601195529
"Fc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.8211637122287,-3.41180822250398
"ClC/C(=C(\C(=O)O)/Cl)/C(=O)O",-5.15534519120081,41.9993196282083
"CCCNc1snc2c1cccc2",57.8410500880232,1.25750798598402
"N#Cc1ccc2c(c1)nc(n2C)N",44.1195389142693,-7.46743870388802
"O=C(C1OC1)NCc1ccccc1",-9.37949991488673,11.0953294773025
"[O-][N+](=O)c1cncn1C",32.7421987912869,-8.46171387663074
"O=S1(=O)OCCCO1",-7.64640105481314,18.2716908166348
"OC(=O)Cc1ccc(cc1)Cl",3.58723354830738,-5.91834224198369
"Oc1cccc(c1)N(C)C",3.25362685774876,-25.5824972095305
"Nc1c2ccccc2cc2c1cccc2",6.46940096236664,-23.5587339623764
"[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl",16.7849903762671,-12.737162201317
"CCc1cccc(c1N)CC",-5.29750259920192,-19.059053472895
"[O-][N+](=O)c1cc2ccccc2cc1C",22.9696349713706,-15.2342662220587
"CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)[N+](=O)[O-]",24.5355690328265,-5.6705898864658
"OCC1(O)CCC23CC1CC2CCC1C3(C)CCC(C1(C)CO)O",-15.5409776252554,37.2506238728174
"CCC(=O)NCc1ccccc1",-9.34364211918668,11.1333793391524
"ClC[C@H](Cl)C",16.1317747754571,37.2834768531522
"OC(=O)[C@@H]1[C@H](C(=O)O)[C@]2(C([C@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl",19.9273122670168,45.7726510840687
"O=C1C=CC(=O)C1(Cl)Cl",-8.02964236360369,43.6790977361642
"CNC(=O)N(C(=O)NC)O",17.4628997115435,10.4404622264174
"BrCC#N",-8.33990233114905,25.7920008106155
"[O-][N+](=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2",31.6671665568478,-25.0054656827109
"C/C=N\O",22.545116650687,34.3679625937912
"Fc1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.2128869776909,-30.5388419492174
"O(CC1OC1)CCOCC1OC1",5.24805166327928,37.1607886067522
"Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccccc1)S(=O)(=O)O",4.78354625518142,-42.7194156678344
"[O-][N+](=O)c1ccc(cc1)Nc1ccccc1",15.8698142580217,-12.1872176804019
"O=C1C=Cc2c(C1=O)ccc1c2ccc2c1cccc2",-22.1901971743679,-25.2821241398687
"CC(=O)N(c1ccc2-c3c(Cc2c1)cccc3)OC(=O)c1ccccc1",-6.25282108449968,1.05645432720197
"NC[C@@H]1CC[C@H](CC1)C(=O)c1ccc(cc1)CCC(=O)O",-19.4569872318892,-12.9506191055027
"OC1COC2(C1CC(=O)C2(O)Cc1cn(c2c1cccc2)C)O",18.3402306117569,-40.2363993594334
"CCC(=O)C(=O)CC",-10.0238122743103,43.5072395117224
"ClCCSCCCl",8.16715738905257,17.4640904282607
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1)NS(=O)(=O)C)c1c(n2)cccc1",31.9966298009808,-33.9596826284783
"CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC",13.4401412012506,13.5939191514123
"CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl",8.47704096840539,4.38040474370489
"CCCC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)C)O",-35.2615364226711,3.50686671473424
"[O-][N+](=O)c1ccc(cc1)/C=C/c1cccc(c1)[N+](=O)[O-]",11.0207821923393,-12.8071121334801
"[O-][N+](=O)c1ccc(o1)/C=C/c1ccc(cc1)C(=O)O",33.8800821046134,28.7321749640761
"Oc1cc2ccccc2c(c1)O",-13.2192701922446,-27.3437824299706
"O=C/C(=C\c1ccccc1)/C",-9.46212017119357,-6.69797264361716
"Oc1ccc2c(c1)c1c(cc2)c(C)cc2c1nc([nH]2)C",-9.88558927218128,-28.8562751795555
"Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O",-39.7045233390296,-11.3453813524975
"COc1ccc2c(c1)ccc(c2)C(C(=O)O)C",-27.9918487035972,-14.1086054279548
"COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2",-33.6444906645448,-4.79937209168286
"OC(=O)/C(=C(/C(=O)O)\C)/Cl",-5.33852805881454,41.9082511952774
"Clc1ccc(c(c1)C)O",4.97343402907103,-0.138292833495975
"CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCCC2)C)C",-19.538330783683,36.256208451776
"Fc1ccccc1C(=O)c1c(C)nn(c1N)C",-36.5467494262736,-16.4141468572361
"C1C/C=C/CCC2C(CC/C=C\1)O2",-1.23912689093278,38.7208695540541
"[O-][n+]1cnc2c(c1N)[nH]cn2",47.7318558123394,12.4216878529689
"CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N",-5.12697889974022,4.59577595835217
"COc1ccc2c(c1)c1cc(OC)ccc1c1c2c2ccc(cc2c2c1ccc(c2)OC)OC",-25.0941720130287,-12.7842246561632
"Clc1ccc(c(c1)Cl)N",4.97167057880722,-8.12419425388753
"CCCCCCCCCCCCCCCCCCCCCCCCCCCCO",4.28633003714114,31.2223466735488
"CC(=C)C#N",-5.7883154067566,32.1662208224533
"CN",15.416298023525,15.2218217495146
"NCCc1c[nH]c2c1cccc2",17.363965422714,-39.7988773997747
"CC1=Nc2c(C1(C)C)cccc2",-6.01558238357539,-27.8257938440174
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)cccc1",32.0020995771778,-33.956139576903
"BrC/C=C\CBr",-8.16434006638858,30.2680567097108
"CCCCN1C2C1c1ccccc1-c1c2cccc1",-25.5128705097295,-31.7163576412724
"Clc1ccc2c(c1)nsc2N",55.81641970082,1.62710451854077
"CO/N=C(/c1nsc(n1)N)\C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)C[n+]1ccn2c1cccn2",9.43731047512532,11.2602186499701
"C[C@@H](ON=O)CC",1.59297862542287,27.1779358981058
"CC(C(=O)Nc1ccccc1)C",-4.8732256445361,7.39909537583818
"[O-][N+](=O)c1c(C)cc(c2c1nsn2)C",12.394099007571,-20.7896710877268
"Clc1ccc(c(c1)N)Cl",5.03867806892019,-8.08330293944995
"[O-][N+](=O)c1ccccc1/C=C/c1ccccn1",8.60054072440075,-13.7287431589883
"Oc1ccc2c(c1)c1c(cc2)ccc2c1nc(n2C)C",-9.92593589772128,-28.7758719593077
"CCOc1ccccc1OCC1CNCCO1",-31.1274171810853,3.85333363725865
"CCC/C=C/C(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C13C2(C1)C(=O)OC3O",-17.7418555345317,45.7757978930782
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CC[C@@H](c1c(=O)o2)O)C=CO3",-42.2657841749781,-25.3583589705594
"c1ccc2c(c1)Cc1c(C2)c2ccccc2c2c1cccc2",-20.053497102556,-33.0523670195248
"OCC12COC(N2C(OC1)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",21.0003957707536,-11.6802061736708
"CCN([N+](=O)[O-])CCO[N+](=O)[O-]",-9.31776526780687,21.702446078665
"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",47.1278343217794,9.10751365476641
"Nc1cc(cc(c1O)Cl)[N+](=O)[O-]",13.9897352505314,-7.32202222803668
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(c(c1)C)O",-39.9548317988165,-10.3753467298373
"Cc1cccc2c1cc1ccc3c(c1c2)cccc3",-17.7307076692139,-35.1838157882353
"Cc1cc2CCCc2c2c1c1ccccc1cc2",-18.7610370764955,-36.7514942918366
"CON(C(=O)Nc1ccc(cc1)Br)C",16.7878258556322,6.89359767846632
"OC(COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CNC(C)(C)C",-35.6660512314911,2.602829993431
"[O-][N+](=O)c1ccc(c(c1)Cl)N",13.1700325634613,-6.99792282419946
"Cn1c2ccc3c(c2c2c1ccc1c2cccc1)cccc3",30.6338070500007,-29.7175019277642
"Clc1cnc2c(c1)cccc2",18.9497360849852,-32.7387284024613
"COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC",19.1899416262622,-4.31037093769361
"C1CCC2C(C1)CC1(CC2)CO1",-1.37168817174173,35.9424444599542
"Oc1ccc(cc1)C1Oc2c3C1C(=O)N1CCCCNCCCNC(c(c3)cc2)CC(=O)NCCC1",-32.0765489589611,-9.00159766134885
"Oc1nnc(c(n1)O)C",39.0545620890982,8.58941234014669
"Clc1ccc(c(c1)Cl)COC(=O)c1cccc2c1nccc2",15.9547364451786,-26.6868705330304
"OCC(C(C(C(C=O)O)O)O)O",7.35696642833171,38.8698872132774
"Oc1cc2ccccc2c2c1cccc2",-13.3352052906423,-28.0784438317402
"NCC1(C)CC(N)CC(C1)(C)C",7.20079316106722,27.6694566219314
"OC(=O)CCCCCCCCC(=O)O",0.350342240173627,23.7891324302407
"Nc1ccc(c(c1)N)O",2.14781234612683,-16.3945893123188
"O=NN(C(C(=O)O)C(=O)O)CC1(O)CCC(C(C1O)O)O",19.3103335226987,27.1431203413192
"OC1c2ccccc2-c2c(C1O)c(Br)c1c(c2)cccc1",-20.323380678943,-40.8648779281116
"CN(CCNC(=O)c1ccc2c(c1)c(N)c1c(n2)cccc1)C",10.7573282680219,-33.8542424465301
"Cc1ccc2c(c1)nc([nH]2)N",43.3312798456646,-7.10591841218981
"Oc1ncc(cc1N)c1ccncc1",16.9845623099039,-36.6398579700832
"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",19.9265514163861,45.7754469946033
"[O-][N+](=O)OCCN([N+](=O)[O-])C",-9.37070459033602,21.7232902878202
"BrCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-14.5135919211841,-38.0519040336341
"Cc1ccc(c2c1ccc1c2cccc1)C",-17.902933306681,-35.4217869785958
"C1CCc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1",21.148548344924,-36.7878468335804
"CC(=O)[C@H](C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=N[C@@H](C(=O)Nc1ccccc1)C(=O)C",-2.35343397030417,0.510424209914382
"CNC(=O)N(c1nc2c(s1)cccc2)C",36.9611608984857,-5.6254944591528
"COC1=CC=CC=CC1",-0.367853006578391,45.7718436123526
"CC(N1C(=O)c2ccccc2NS1(=O)=O)C",-9.82455208393327,-2.48367381825423
"CC(c1ccccc1)CN=N#N",-13.6865207808831,-8.43941439136948
"ClCCN(P(=O)(O)N)CCCl",16.7657367241443,32.7530227863928
"O=C1Nc2c3c1cc1OCOc1c3c1c(c2)cccc1",-32.6903591508498,-14.1500246513527
"CN(CCCNc1c2ccccc2nc2c1ccc(c2)[N+](=O)[O-])C",35.2620796330862,-25.1560534577346
"CCc1cccc2c1[nH]c1c2CCOC1(C)CC",17.3771207845543,-45.47248396538
"O=Cc1ccccc1C",-7.75906598226225,-9.62745307465289
"Oc1ccc2c(c1)oc(=O)cc2C",-33.3342168943256,-26.0248187648288
"CS(=O)(=O)C",-2.86092704774203,21.124102437724
"O=NN(C(=O)Oc1cccc2c1cccc2)C",-15.6256036762896,-3.76908603558923
"O=C1c2c(ccc(c2[N+](=O)[O-])C)C(=O)c2c1cccc2[N+](=O)[O-]",-41.2014180061338,-16.8259040331994
"CCn1nc(C(=O)O)c(=O)c2c1cc1OCOc1c2",28.0120489006296,14.0306597548897
"Oc1ccc(cc1)c1ccc(cc1C)N",-4.85552613560452,-21.7889916685838
"Clc1ccc(cc1)COC(=O)c1cccc2c1nccc2",15.984572262032,-26.7085710928035
"ClCc1c2ccccc2c(c2c1cccc2)C",-12.7274715575308,-39.5657319599481
"OC(=O)[C@]1(C)CCC[C@@]2(C1CC[C@]13C2CC[C@@](C3)(C(=O)C1)C)C",-17.9612849259989,40.1068524013255
"c1ccc2-c3c4c(-c2c1)c1ccccc1cc4c1c(c3)cccc1",-9.46670310326471,-35.9774219992288
"CC(=O)Nc1cccc(c1C)N=[N+](c1cccc(c1C)NC(=O)C)[O-]",-7.39252016007272,5.62619394141476
"Cc1ccc(cc1)/C=C/c1ccc(cc1)N",-1.80629550959912,-14.4948679694911
"[O-][N+](=O)c1ccc(c(c1)C)[N+](=O)[O-]",19.5082663993493,-9.06770375306319
"Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl",4.5417715413995,-2.68302693373953
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)ccc(c1)[N+](=O)[O-]",32.1779054658678,-18.039375607327
"ClC#N",20.0809276086547,20.4856036048018
"c1ccc2c(c1)cc1c(c2)c2ccc3c(c2cc1)cccc3",-8.90312803916865,-35.4564129824276
"ClCSP(=S)(OCC(C)C)OCC(C)C",10.5231384139025,14.2770698311725
"[O-][N+](=O)c1oc2c(c1)cc1c3c2ccc2c3c(cc1)ccc2",21.2373458376566,-23.6550172514452
"CN(P(=O)(N(C)C)N(C)C)C",27.6203573570352,17.4909118715227
"OC1C=Cc2c(C1O)c1ccc3c4c1c(c2)ccc4ccc3[N+](=O)[O-]",-0.184958808215519,-53.9984708463292
"Oc1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-11.7320670822327,-28.0976064722555
"CC(=O)/C=C/c1ccco1",-10.8744058633297,15.7081943587954
"CNC(=S)N(C)C",14.1405907974412,9.84381816888332
"Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl",10.1247623832017,3.08054698465395
"OC1C=Cc2c(C1O)ccc1c2nc2cc(C)ccc2c1C",3.27431787829679,-49.7051143676708
"O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1",-14.0542986147318,4.28363870124322
"O=C(C1OC1c1ccccc1)c1ccc(cc1)c1ccccc1",-21.3404162314124,-14.7914908215114
"[O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C",31.5663635280216,-20.7050098461265
"OCC1OC(C(C1O)O)n1cnc2c1nc(O)nc2N",46.5872116178241,15.9910118706986
"Cc1ccc2c(c1)nccc2",17.332029561184,-30.9763465000689
"OC(=O)Cc1ccc(cc1)[N+](=O)[O-]",23.0009754864504,-10.2947586520063
"OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1",13.141742355826,-45.0345513216431
"CC(=O)Nc1ccc(cc1)/C=N/n1nnc2-c(c1O)ncc2",4.70389944376698,-13.5821860571236
"O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)N)CNC(C)(C)C",-35.6787292800567,2.60230010958076
"O=NN(C1OCC(C(C1O)O)O)c1ccc(cc1)C(=O)O",24.2535293869778,-4.50979850919266
"CCOP(=O)(Oc1cc(C)ccc1[N+](=O)[O-])NC(CC)C",19.3727265280558,-10.7827902440075
"NCCc1cc(O)c(cc1O)O",-23.0447831759007,-4.21946265457959
"OC(=O)COc1ccccc1",5.27130761315049,3.90197794775589
"CC(=O)OCC=C",-18.4214462032621,23.1469582597724
"[O-][N+](=O)c1ccccc1Br",18.427040778836,-13.1746198996813
"CCSC(=O)N1CCCCCC1",-1.48829751613321,17.3752040060738
"COC(=C1C(=NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OC)C)C)O",27.014582408686,-8.2795815778795
"OCC1OC(CC1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]",48.0435778618195,15.9569938858459
"ClCc1ccc(cc1)C#N",-8.28038208900938,-13.4052213591117
"ClCCOP(OCCCl)OCCCl",14.2732150381271,36.8052381598892
"CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C",-3.12309754894951,-27.7836120795902
"Oc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.5705260753598,-39.3257524767201
"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",4.41350426668598,-42.5452018459419
"CCS(=O)CCSP(=O)(OC)OC",10.6784034953974,17.5207869642702
"COP(=S)(SCC(=O)N(C=O)C)OC",10.1692070246331,16.2425022810264
"Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O",-36.6187419503989,-25.2750458011493
"[O-][N+](=O)c1ccc(c(c1)C(=O)O)C",11.5520569650444,-15.4630421750305
"OC1C=Cc2c(C1O)cc1c(c2)cc(cc1)[N+](=O)[O-]",-0.175167435995543,-53.9870990932242
"COP(=S)(Oc1ccc(c(c1)C)N)OC",19.6399859990809,-4.057035288688
"[O-][N+](=O)[CH-]C",-4.71976925840697,25.1817354777934
"O=C(OC(C)(C)C)/C=C/c1ccc(o1)[N+](=O)[O-]",32.5689526559298,29.6971652129663
"COc1ccc(cc1)C=O",-25.5451314538124,-10.4985464836574
"c1cc2ccc3c4c2c(n1)ccc4ccc3",19.5421818139823,-33.9978151932674
"Cl/C=C(/c1cc(Cl)c(cc1Cl)Cl)\OP(=O)(OC)OC",10.7746994042183,6.93338899908301
"Cc1cnc2c(c1)cccc2",19.222225734671,-32.6521259849059
"COc1cc(N=Nc2ccccc2)ccc1N",0.0970778828933204,-22.7230985646328
"[O-][N+](=O)c1c(C)ccc2c1cccc2",24.7395452691938,-16.4268634053217
"OCC([N+](=O)[O-])(CO)Br",26.4041472892801,37.8576455816228
"OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",33.450649699874,29.1270390462108
"CCc1ccccc1O",-19.8278873688648,-6.22078271929179
"OCC(=O)Nc1c(CC)cccc1CC",-11.4989436050572,8.56952218690906
"c1ccc2c(c1)c(OCC1CO1)ns2",-30.8592199053594,0.883354341998497
"CSCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCN=C(N)N)[C@H](CC)C)C)CCC(=O)N)CO)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)O)Cc1ccc(cc1)O)CCCN=C(N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CO)CO",3.99057882283539,9.38068977966619
"C1CCO1",6.49239738276546,34.7486847597566
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COC(=O)c1ccco1)CC",9.48005067767551,-45.4357694706954
"ClCC(=C)Cl",7.41840677325559,24.4232028384207
"COCC1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C",26.8918888660725,-1.90297137659329
"CN(CC[C@@H](N(C)C)C)C",13.9750858634943,30.9894752838405
"O=C(Nc1cc(Cl)cc(c1)Cl)CCC(=O)O",2.20852596843836,5.73680085137359
"CN(/C=N/c1ccc(cc1C)Cl)C",4.56817056622904,-6.22834593795952
"O=Nc1cccc(c1C)[N+](=O)[O-]",20.7827721460243,-9.08632735672272
"[O-][N+](=O)c1cc(ccc1N)c1ccc(c(c1)[N+](=O)[O-])N",20.1383005582767,-14.7191232129832
"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",-47.593466014329,-3.60928796098538
"Nc1[nH]nc(n1)N",43.3404417845307,4.08542911837829
"Nc1ccc2c(c1)nc1c(c2)cccc1",28.1316244183559,-30.8522304783426
"CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2",28.594159959691,13.7207612824404
"Oc1n(/N=C/c2ccc(cc2)c2ccccc2)nnc2-c1nc1c2cccc1",31.5473770899949,-39.3141714491342
"CCCCCCCCCC",1.90948253076989,29.5870229407516
"CN(CCCNc1c2ccccc2nc2c1cc(cc2)[N+](=O)[O-])C",35.249366496904,-25.1527236562515
"NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C",19.2815834340812,-26.3986931028969
"O=C1CN(CCN2CC(=O)N(C(=O)C2)CN2CCOCC2)CC(=O)N1CN1CCOCC1",10.5655680400394,31.3442080154395
"BrC1C(Cl)C(Br)C(C(C1Br)Br)Br",17.3906782817922,39.0182064124443
"NCCNCCNCCNCCNCCN",10.2392481620233,28.0318048023109
"O=C1CCCCCO1",-15.3983294809787,23.5037212237443
"Oc1cccc(c1)Cl",5.40417450198442,-1.2937787716491
"Cc1c2C3OC3c3c(-c2c(c2c1cccc2)C)cccc3",-23.138433410858,-40.1004011854835
"O=Nc1cc2OCOc2cc1O",-22.7190266585398,-9.67743075248737
"NC(=S)Nc1ccccc1",-1.71016232226428,7.46079164552119
"NCc1cccc(c1)CN",-12.1648960583292,-12.8016522320566
"NCc1ccc(cc1)CN",-12.1269456950914,-12.8588819738141
"CCCCC/C(=C/c1ccccc1)/C=O",-9.90014586343715,18.1265309171091
"OCCN(CC(=O)O)N=O",21.2457986687112,26.9961686753232
"Fc1cccc2c1ccc1-c3c4c(-c21)cccc4ccc3",-8.89128794556178,-38.5698118431692
"CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C",12.4991007789329,-24.257997718035
"OCCNC(=O)CSc1nc(Cl)cc(n1)Nc1c(C)cccc1C",-6.89925936348988,-18.6623752359788
"C=CCc1ccc(c(c1)O)O",-28.2410962460712,-7.04958881314497
"ClCC(=O)OC(C)C",-18.5825787517274,19.7964296518367
"Clc1ccc2c(c1)nc([nH]2)C",41.9926809554162,-7.33543451273932
"Oc1ccccc1",-21.7329867295324,-8.51547726140771
"CC[C@H]([N+](=O)[O-])[C@H](O)C",25.2467849745995,37.7056148485837
"OCC(CBr)(CBr)CO",13.0643726112243,40.2531053492078
"Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]",34.6694040735048,-5.09091753386338
"CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-]",32.6350330105946,-8.68198219511461
"NCC(C(=O)NC1CC(N)C(C(C1OC1CCC(C(C1O)NC)(C)O)O)OC1CC(CN)C(C(C1O)O)O)O",-21.8272071115719,29.9146740222852
"[O-][N+](=O)c1cc(ccc1c1ccc(cc1)[N+](=O)[O-])[N+](=O)[O-]",20.6259288614894,-18.5953768885672
"[O-][N+](=Nc1ccc(c(c1)N)C)c1ccc(c(c1)N)C",8.5715210318131,-19.4230985936234
"OCc1ccc(cc1)C#N",-8.25525311384493,-13.7674942852597
"CCc1ccc(nc1)C",21.6431588555574,1.67108339055852
"[O-][N+](=O)c1ccc(cc1)/C=N/c1snc2c1cccc2",54.1451166210491,-0.41210909027957
"[O-][N+](=O)c1cc2cc(ccc2c2c1cccc2)[N+](=O)[O-]",22.2761270573801,-17.9957840433763
"COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O",-41.3445894305429,-11.7146956803035
"[O-][N+](=O)/C=C/c1ccccc1",-10.2103108055295,-7.67631979645725
"CC(=C)[C@@H]1CC=C(C(=O)C1)C",-10.7731635425023,48.0928347897234
"CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O",-23.878541320987,-7.87012163366665
"OCc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-15.2500093617313,-41.0776912501754
"Fc1cnc2c(c1)ccc1c2cccc1",20.404999193697,-30.3627647497617
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCC",32.5390814204136,29.7472917657655
"CC(=O)Nc1nc2c(n1C)c(C)cc1c2cccn1",47.660744004057,-9.25301955797434
"ClCC(CCl)O",10.8879474475223,40.3771430347272
"NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F",29.8437465812121,12.7585057057435
"CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F",-8.55777221446609,15.9812936344863
"CCCC(=O)Cl",-4.09693000262,27.2685830930776
"COc1c2N(C)C3C(c2cc(c1OC)Cl)(O)C(C12N3C(=O)C(C)(SS1)N(C2=O)C)O",-49.0890533688803,-14.6190278184178
"CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC",8.38560783467202,4.32131874254392
"Nc1nnc(s1)S",33.4349291023258,-7.35250581071543
"[O-][N+](=O)c1ccc(cc1C(C)(C)C)c1ccccc1",22.3317241685061,-15.1356747249954
"Nc1c(C)n(n(c1=O)c1ccccc1)C",42.1594850769554,-10.664575207588
"OC(C(Cl)(Cl)Cl)O",12.6625647889739,34.0514762808693
"COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2",-31.4742917891407,-17.2885682235566
"O=NN(CC(=O)C)CC(=O)C",22.0053153037532,29.8379719755462
"[O-][N+](=O)c1ccc(cc1)CN1C2C1c1ccccc1-c1c2cccc1",-24.2381678463084,-30.35682758364
"ClCC(=O)Nc1snc2c1cc(Cl)cc2",56.4055210346384,4.89517036290563
"Cn1ccnc1S",43.265513651468,-2.65736048332609
"OCCc1c[nH]c2c1ccc(c2)[N+](=O)[O-]",28.6681496739777,-15.976904402485
"OCC#CCO",-8.28570628105193,23.8375569388629
"OC(=O)CCc1ccccc1",-15.8920013628065,-11.4689781977216
"O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1",-7.16544515969536,-31.3886338107277
"OC1C(O)C(O)COC1(O)CNc1ccc(cc1)C",24.6238845113342,-3.9755248338929
"CN(N=O)CC",22.3338181361923,26.5952936648728
"CC(COC(=O)CCCCC(=O)OCC(C)C)C",-14.9825473306628,23.4314024827265
"Oc1nc(O)nc(c1)C(=O)O",39.654710718955,8.27618363865941
"C(COC[C@@H]1OC1)CCOC[C@@H]1OC1",4.92662012238178,35.8361354988967
"COc1nsc2c1cc(OCC1CO1)cc2",-30.7490350675447,1.13277207813763
"CCN=[N+](CC)[O-]",17.9405569377903,25.5639558893919
"CCCC(=O)Nc1snc2c1cc(Cl)cc2",56.438560283787,4.88095811327521
"Clc1cccc(c1)C(F)(F)F",2.75783318666424,-6.61104913766487
"Nc1cc(C(C)C)c(c(c1)[N+](=O)[O-])N",17.4610385947757,-8.23487322521208
"ClC(=O)c1cccc(c1)[N+](=O)[O-]",9.33799937880819,-15.0160421642139
"C=CCc1cc(OC)c2c(c1)OCO2",-29.0583021720819,-7.16260439875197
"Nc1ccccc1SCSc1ccccc1N",4.71667939374811,-17.6672049203489
"O=NN(c1ccccn1)C",9.57501920814498,-27.9213293431877
"Nc1ccc2c(-c3ccccc3C2)c1",-5.70871825908493,-22.9023408944255
"NCCCNCCCCN(N(N=O)O)CCCN",8.01160612281524,28.6295662550978
"[O-][N+](=O)c1ccc(cc1)/C=C/c1ccccc1",11.2684326735903,-12.7610656775781
"ClC=C(C)C",-7.62503261015238,34.1991755774604
"CC(=O)OCc1ccccc1N=Nc1ccc(cc1)N(C)C",-2.13261733382726,-29.5973554714251
"CCOCOCC",7.60114622017776,34.5925160564491
"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",-19.7498280933434,37.6082985714886
"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",2.7940440451935,10.7044897616894
"c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1",-18.1365452585951,-6.74400316863048
"CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC",-16.0844993183737,23.4726279386672
"CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C",35.7852385140106,29.9969915149332
"OCCN(C(C)(C)C)CCO",11.5446098444745,30.2741616607522
"BrCC1=C(Br)C(=O)OC1O",-0.0814309344761561,54.9075284390285
"COc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.5068440678073,6.20238307818148
"CCCC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C",-21.0405751949159,-2.31770559374386
"CCc1c2ccc3c(c2cc2c1cccc2)C1OC1C(C3O)O",10.4548664917202,-54.4907123890904
"CCC1(C(=O)NCNC1=O)c1ccccc1",-10.0749541677932,8.03118217288388
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c([n+]1[O-])cccc2",23.8760026728574,-22.6545032526059
"OC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)Cn1ccnn1",6.65708986091557,8.97967083127712
"O=NN1CCC[C@@H](C1)C",24.5317230065406,27.3513486817558
"CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N",4.89548703577612,8.34137184660391
"CCOC(C)(C)C",2.92138204063332,39.241764124007
"OCCN(c1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-])CCO",31.6643069999751,-25.0156572646203
"ClC(=O)Cc1ccccc1",-16.1433277577499,-11.9511560093032
"CCC1(OCCc2c1[nH]c1c2cccc1C(O)C)CC(=O)O",17.4200008581251,-45.5794376892234
"BrCC(=O)c1ccccc1",-20.428789971719,-16.1797924679987
"Cc1ccc2c(c1)c(ccc2)[N+](=O)[O-]",24.3252274458524,-15.9355911022141
"ONc1ccccc1C",-10.7151170897321,-22.0676168605281
"COc1cc(/C=C/C(=O)O)ccc1O",-27.2592093226332,-9.61044641684517
"O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C",-4.7701931208081,13.3129140990177
"Oc1cc2OC(Cc2c2c1c(=O)c1c(n2C)cccc1)C1(C)CO1",-37.4211209030309,-30.1068782883162
"O=C1C=C2c3c(C1=O)cccc3-c1c2cc2ccccc2c1",-22.2011081784385,-25.3347747819533
"C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O",-24.7695024735555,0.00517675170599011
"CCC(C)(C)C",1.07510934454055,33.0113129127134
"c1ccc2c(c1)c1ccc3c(c1cc2)ccc1c3cccc1",-8.19758450835804,-35.9199637605457
"[O-][N+](=O)c1cc2c(cccc2c2c1cccc2[N+](=O)[O-])[N+](=O)[O-]",23.0793734513185,-18.5552754772807
"OC[C@H](CN(C[C@H](O)C)N=O)O",21.8712484481928,28.9349548337039
"CC(COC(=O)c1ccccc1N)C",-12.9262784839104,3.69292035227105
"COc1cccc(c1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.5032374024613,6.18950368736429
"CC1CCC2C(C3(C1C=CC3=O)C)OC(=O)C2=C",-27.1497575518289,32.8070496120004
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",23.9034666877056,-20.3780383702664
"OC1C2OC2c2c(C1O)ccc1c2c(C)c(C)c2c1cccc2",11.6734391193816,-54.7036101859271
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2cccc3)c(cc1)[N+](=O)[O-]",24.1941632883283,-20.0753819802123
"COC(=O)C(Cc1ccc(cc1)Cl)N",3.98220927476243,2.26168191660183
"c1ccc2-c3c([C@@H]4[C@H](c2c1)N4)c1ccccc1c1c3cccc1",-23.6673086011476,-34.641600211405
"OCc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cccc1",-42.4453200004062,-11.5680998207189
"Oc1ccc2c(c1)c1c(cc2)ccc2c1n(C)c(n2)C",-9.92429072503259,-28.7787199249583
"COc1ccc2c(c1)ccc(c2)CCC(=O)C",-27.8989912631822,-13.9828081430594
"CC(COS(=O)(=O)C)C",-6.13525892394364,19.9253557340748
"[O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O",11.0588238711365,-14.9951453866472
"CC(=O)N[C@H](C(=O)O)CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl",6.56776477345668,11.5511131930532
"Cc1ccc2c3c1ccc1c3c(cc2)ccc1",-18.2260005447574,-34.6759941179224
"CN([N+](=O)[O-])C",-9.95959047440587,22.2146768312929
"Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N",3.24227262455602,-11.1463917824017
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1cc(cc2)O",11.0344194859808,-54.2016987197638
"CCCCN(CC(OCc1ccccc1)CO)N=O",24.3836041809596,29.1923382793659
"Cc1ccc(cc1)NC(=O)c1csc(c1)[N+](=O)[O-]",29.8065855457875,-3.37871166497464
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2ccc2c1cccc2",0.613744351548859,-50.9699014256929
"OC1=C(O)C(=O)C1=O",-8.4946575120804,38.4187578470401
"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",-19.8982491380578,34.0917558113075
"CC(=[N+]([O-])[O-])C",-3.03954747362559,25.0959252589298
"Cc1ccc(cc1)S(=O)(=O)N1C2C1c1ccccc1-c1c2cccc1",-22.0974549088903,-31.8151799900763
"ONc1cc[n+](c2c1cccc2)[O-]",21.7294607363741,-27.4913942551992
"CC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",27.0252434499707,-41.7580150720096
"[O-][N+](=O)c1ccc2c(c1)c1c(cc2)cccc1[N+](=O)[O-]",22.5608429702506,-17.7752091361523
"CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O",4.5975260949094,1.71132208011038
"[O-][N+](=O)c1cccc2c1nsc2C(C(=O)OCC)C#N",28.8482198901791,-18.1754437351224
"OC(=O)C(NC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC(=O)O",6.80529850470872,5.88474011429493
"ClCCN(CCCNc1c2ccccc2nc2c1ccc1c2cccc1)CC",37.715659531613,-24.5315781172571
"N#Cc1c(Cl)cccc1Cl",6.48491883465997,-4.64470886196702
"[O-][N+](=O)c1cc2cccc3c2c2c1cccc2cc3",23.9353254881481,-18.7102601612436
"O=NN1CCC[C@@H](C1)Cl",24.180945682681,27.1805997650911
"Cn1c(N)nc2c1cc1ccccc1c2",44.8299298679703,-7.45070007857177
"CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)ccc(c3)O",-4.11892187225461,1.5846231594228
"CC(OC(=O)CC(=O)OC(C)C)C",-18.7440425274334,19.9569748948541
"Oc1ncnc(c1)O",39.7261209726712,8.42327994746797
"Cc1ccccc1N=Nc1ccc(c(c1N)C)N",-1.81707116703229,-22.8867775391806
"NS(=O)(=O)c1cccc2c1nccc2",15.3573034739527,-28.5090737234433
"OCc1ccc(cc1)C(F)(F)F",-9.48644300454696,-13.5363745517066
"Clc1cc(Cl)c(c(c1)Cl)Cl",6.30278183813877,-3.11584439731173
"Sc1[nH]cnc2-c1ncn2",48.9780628646159,11.2275280121654
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2C",11.7869122542178,-54.769300674354
"Ic1cccc(c1)[N+](=O)[O-]",15.8734913117288,-13.6031573840238
"COC(=O)c1ccc(cc1)C(=O)OC",-13.0919448045419,1.52794521832845
"NNc1nncc2c1cccn2",33.2051935588925,-12.9499759389943
"O=C1c2cc(ccc2N=C1c1[nH]c2c(c1O)cc(cc2)S(=O)(=O)O)S(=O)(=O)O",7.86051349070014,-40.1468191416305
"NNc1ccccc1[N+](=O)[O-]",16.2384555725213,-11.096477680505
"Cc1c(N)cccc1Cl",4.26124375067388,-7.44017115661756
"CCCC(=O)C",-11.4778308485723,28.9488787153317
"OCc1ccc2c(c1)c(C)c1c(n2)c2ccccc2cc1",22.4927895103488,-38.6136974096287
"CC(=C)C1CCC2(C(C1)O2)C",-12.2818903008246,35.888213515245
"O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1",-9.23248722997401,11.499867676534
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1c1ccccc1c1c3c(cc2)ccc1",24.5281799936672,-19.4898174697716
"C/C=C/c1ccc2c(c1)OCO2",-26.4319516384454,-8.92695647759557
"c1ccc2c(-c3cc4C5NC5c5c(-c4cc3C3C2N3)cccc5)c1",-23.8633970957745,-34.7428836369675
"CC1=CC[C@H]2C[C@@H]1C2(C)C",-13.1598175712227,45.4806540108646
"OC1C=Cc2c(C1O)c1cccnc1cc2",3.32896137645345,-51.1658714822132
"Clc1cc(Cl)cc(c1[N+](=O)[O-])Cl",12.1850044265987,-5.23452096426295
"O1CCOC2CCCCC2OCCOCCOC2C(OCC1)CCCC2",0.677108063868827,36.9336463885963
"CN1CCN=N1",22.3274132491592,22.3994862386357
"COCCCN",8.21299785514036,29.7526592783903
"Clc1ccc2c(n1)cccc2",20.9874497900259,-32.9640543981629
"OC1C=CC2=C(C1O)c1cccc3c1c2ccc3",-6.4946710800504,-44.383820336199
"CCCC(=O)Nc1snc2c1cccc2",57.0467699755124,4.54237903933112
"CC1=CC[C@H](CC1)C(=C)C",-10.9279264054452,47.731386599512
"O=C(C(=O)c1ccccc1)c1ccccc1",-20.5759207411981,-22.4042846212084
"Nc1cccc2-c3c4c(-c12)cccc4ccc3",6.99825458608032,-22.1823310201889
"CC(=O)ON(C(=O)c1ccccc1)OCc1ccc(cc1)Cl",-20.3220409529951,7.06702146491967
"OC(=O)COc1ccc2c(c1)cccc2",5.16694080521703,3.89631030983341
"C=COC(=O)C=C",4.26235803888635,54.6246983638078
"C1CCc2c(C1)cccc2",-14.2642143447123,-10.0222009480918
"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",-7.77326546959124,50.0804854862101
"CCCCCCCCCCCCCN1CC(C)OC(C1)C",4.52576993918939,27.1955927610121
"Nc1ccc2c(c1)nccc2",20.9704217760844,-28.942851034713
"[O-][N+](=O)c1ccc(o1)/C(=N/O)/N",33.8784033965539,28.2185443562478
"c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2",-9.10523364827758,-36.4054926331739
"BrCc1ccc2-c3c4c(-c2c1)cccc4ccc3",-12.9130570478198,-36.8874368599546
"CCCBr",13.5048532342945,41.6925823724447
"O=C1NCCN1c1ncc(s1)[N+](=O)[O-]",32.880751819923,-0.881488452823615
"Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2",1.44589640783992,-40.940490190322
"CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC",-15.1961861385297,5.9971175914554
"NCCO",11.1054568750406,29.6280809138428
"CCCCCCCCCCCCCCCCN",3.65653179522492,28.358073696119
"ONc1ccccc1c1ccccc1",-10.0186883900109,-24.1344935371089
"COc1cc2nc3cc(N)ccc3nc2cc1N",0.454368856901511,-16.4169242767578
"Cc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",-14.9468492465638,-34.179089074588
"ONc1ncnc2c1ncn2Cc1ccccc1",46.5443590908013,11.9365752238954
"Nc1nc2c(s1)ccc1c2cccn1",35.0202037260506,-6.10574512700537
"O=C(c1ccc(cc1)C(C)(C)C)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.493356979706,6.21885077036178
"OC1C2OC2c2c(C1O)ccc1c2cc2ccc3c(c2n1)cccc3",10.3465155814461,-53.1138347782012
"COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C",-39.4438863381659,-10.4607395956214
"CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",-14.7931346504345,4.82048383508077
"Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3",-15.3907959100222,-33.6966875711473
"OC1C2OC2c2c(C1O)ccc1c2nccc1",11.2643016735997,-52.2534215780281
"OC/C(=C(\C(=O)O)/Cl)/C(Cl)Cl",-4.56452313315643,41.4884418022008
"C1CN1c1nc(nc(n1)N1CC1)N1CC1",43.8622274284973,5.35301190188665
"O=C(N(c1ccccc1)C)c1csc(c1)[N+](=O)[O-]",30.1123362046993,-3.12969703494289
"CCCCCCC(=O)O",0.219867541521943,24.3076629901347
"[O-][N+](=O)c1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]",-2.12243043985718,-41.3128107878778
"OC1=C(O)c2nc3c(cc2C24C1(CCCC4)O2)ccc1c3cccc1",22.2967083282101,-36.8542183808913
"OC1c2ccccc2Oc2c1cccc2",-18.9655288810371,-8.30258192436309
"CCN(c1ccc(c(c1)O)N=O)CC",3.99972835265413,-27.7791081714326
"COc1nsc2c1cccc2[N+](=O)[O-]",15.5551778192067,-20.3370803140067
"CN1CCC=C2C1CCc1c2nc(s1)N",28.6366258272841,9.34492293222434
"C[C@]1(N)CC[C@H](CC1)C(N)(C)C",-15.2460756989349,29.6474326706267
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc2c1C=CCC2",25.5734683841187,-23.9633749499745
"CC(CCCCCCCOC(=O)C(=C)C)C",4.85303375287405,50.3883500497123
"CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1",-9.44153042597568,-8.34713890271586
"[O-][N+](=O)c1ccc(c(c1)N)O",14.4898959937131,-9.07860426063486
"CN(CCNC(=O)c1cccc2c1cc1ccccc1n2)C",10.5614302116387,-33.7556553633149
"NC=O",15.1861603096967,9.91604505783371
"CCN(c1ccc(cc1)N=Nc1ccc(cc1Cl)[N+](=O)[O-])CC",13.6383670109535,-17.9643913406261
"OC(=O)C1(N)CCCC1",0.0637001595589847,22.3877692699932
"c1ccc2c(c1)cc1-c3cccc4c3c(-c1c2)ccc4",-9.46672180669544,-35.9771551886332
"O=c1c2cccc3c2c2c1cccc2cc3",-10.8529831566656,-35.4521635428694
"[O-][N+](=O)c1ccc2c(c1)NCC2",19.9904331228918,-12.9569681502474
"COc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.581684883452,-39.3239173375368
"C1CCCO1",5.92523180172821,34.5913642108098
"C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O",-40.4509290914962,20.8916967374804
"OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1)N)CCO",1.26052524413778,-26.6666325815398
"BrCC(=O)c1ccc(cc1)Br",-20.4875181438156,-16.2946348710103
"CCCC(=O)Nc1snc2c1cc(C)cc2",57.0679020523918,5.35538276382151
"OCCCCCCC/C=C/C=C/C",4.39177404464229,30.725488914853
"BrC(C(Br)(C)C)COP(=O)(OCC(C(Br)(C)C)Br)OCC(C(Br)(C)C)Br",15.7506939381318,40.858486372158
"OC(=O)/C=C/C(=O)CC(=O)C",-5.58516840242181,39.3472835660469
"CCc1cc(Cc2cc(C)c(c(c2)CC)N)cc(c1N)C",-4.83335266438843,-19.1511004771113
"C=CCC1=C(C)[C@@H](CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C",-19.8045357967395,13.4213565063669
"Clc1ccccc1Cl",5.91057477134019,-3.8656702794483
"O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2",-26.3884810842187,-8.54618137630649
"ClCC(=O)Nc1snc2c1cccc2",57.1133686772821,4.474749498022
"ClCCN(C)C",15.0261179428336,32.2674429647517
"N#CCC#N",-8.34151815066049,26.0875781183404
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cccc3O",23.1569153421517,-12.6510372844535
"ON(C(=O)c1ccccc1)c1ccc2-c3c(Cc2c1)cccc3",-6.38831423610143,0.187355268123015
"OCCOCCO",9.18461246002394,34.4459807066865
"CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C",34.1164957971119,1.80623168944855
"Fc1ccccc1",3.1255803904287,-17.9509822977
"CC12CCC(C2(C)C)CC1(C)O",-15.4302214489165,35.8384304762723
"Cc1cnc2c(n1)c1nc(n(c1cc2)C)NS(=O)(=O)O",45.8642391145525,-4.75145110567898
"C=CC(=O)OCCOCCOC(=O)C=C",5.0303805639003,54.5348042911641
"OCCCc1ccccc1",-15.4074799734858,-10.4431503140148
"OCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-14.0406040619963,-41.1201932109698
"CCC(C1NC(=O)C(=C1O)C(=O)C)C",0.978584026958534,30.4984857318973
"Cc1cc2cccc3c2c2c1c1ccccc1cc2cc3",-16.5466566974998,-35.6164485145683
"CCCN(C(=O)SCC)CCC",-1.47961470035665,17.3512250146308
"O=NN(C(=O)N)C",21.2845150791967,11.1337697425719
"C=CC(=O)N(C[C@@H]1OC1)C[C@@H]1OC1",-1.22586968802317,13.7300432187521
"C[C@@H]1CNC[C@H](O1)C",9.74726964424695,41.8007285046697
"N#Cc1ccccc1",-7.55890207197694,-13.7320273388829
"Cc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2",35.248844758071,-16.1156846693967
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2[N+](=O)[O-])[N+](=O)[O-]",22.205240600393,-18.0571116893371
"Nc1ccc(cc1)O",2.59470845944273,-16.8039307659473
"ClCc1ccc(cc1)Cl",3.47331447459117,-4.70015199217051
"CC(NC(=O)c1cccnc1)CNC(=O)c1cccnc1",17.6962530830063,-0.36952693401199
"CC[C@@H](NCCN[C@@H](CO)CC)CO",6.29104712372291,29.4477112850613
"Nc1cc(N)c(cc1N=Nc1ccccc1C)C",-2.37726212964936,-23.3905822496522
"CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C",-2.71261938830756,26.8751507324536
"[O-][n+]1cccc(c1)C1CCC(=O)N1C",15.7037826623858,1.85899606381137
"NC(=N)C(N=NC(C(=N)N)(C)C)(C)C",21.3144824799033,15.0153421190485
"Clc1cnn(c(=O)c1Cl)C(=O)c1ccccc1",2.30555794160318,0.96811045248974
"O=C/C=C/C=C/c1ccc(cc1)[N+](=O)[O-]",9.17820298174183,-13.7728185326621
"[O-][N+](=O)c1ccc(c2c1cccc2)C",24.1559579290278,-15.2752470662841
"C=CCc1ccc(c(c1)OC)OC",-28.6570222877199,-7.1355812082623
"[O-][N+](=O)c1ccc2c(c1)c(N)c1c(n2)cccc1",31.2798225905302,-21.883864422258
"c1ccc2-c3c(Cc2c1)cccc3",-18.2353064688351,-32.3135079646569
"COc1cc(OC)c2c(c1)c1c3OCOc3cc(c1c(c2)[N+](=O)[O-])C(=O)O",-33.5739066553479,-14.4581757012737
"Oc1nc(Cl)nc(n1)Cl",40.9243228664482,7.16248280189781
"C=C1C2CCC3C(C1O)(C2)CCC1C3(C)CCCC1(C)C(=O)O",-18.0421347878493,40.1960353292939
"OC1COC(=C(C1=O)O)C",-10.3195074827186,41.8996588631244
"Cc1ccc(c(c1)N)C",-3.07712413723707,-18.9041368433751
"Nc1ccc2c(c1)[o+]c1c(c2c2ccccc2C(=O)O)ccc(c1)N",5.90085393353808,-30.953266554118
"ClCCNCCCNc1c2ccccc2nc2c1cccc2",37.733358717907,-24.8720586079015
"Clc1cnn(c(=O)c1Cl)S(=O)(=O)c1ccccc1",1.66018701894138,0.100598119062785
"CSCC(C(=O)O)NC(=O)C(SC)(C)C",6.3735088567741,10.2287860441351
"O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CCc3c(cc2)C",1.82576289141557,-50.7309845210793
"COC1C(N)CC(OC1C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO",-47.0333627231074,-6.04869206904599
"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",-18.4948339403535,8.26488961812177
"CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C",-36.2133734362271,-23.8251196430401
"CCC(OS(=O)(=O)C)C",-6.73992323926342,20.2733708592243
"ClSC(Cl)(Cl)Cl",-5.99080830109137,14.2018674834135
"n1ccc(cc1)c1ccccn1",18.3787073780536,-31.7243464079962
"O=C(c1ccccc1)OOC(=O)c1ccccc1",-14.8908792580979,2.25148879224693
"O=Cc1cccc(c1)[N+](=O)[O-]",10.3290298266634,-13.592261097563
"Cc1ccc(cc1)C(C)(C)C",-13.0331196838493,-14.2712440929864
"O=C(Nc1n(C)nc(c1C(=O)c1ccccc1F)C)CNCCCN1CCCC[C@H]1C",-36.5380352530075,-16.422414456713
"COc1c(OC)cc2c(-c3ccc(c(=O)cc3[C@@H](CC2)NC(=O)C)OC)c1OC",-34.576517727208,-6.86825713318721
"COc1ccc2-c3c(OC)c(OC)cc4c3c(C(=O)c2c1)ncc4",-30.7909691647065,-15.2827664833881
"BrCC1CN(C)C2C(C1)c1cccc3c1c(C2)c[nH]3",25.9892218289968,-0.315402053643701
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1ccc4)cc1c(c3)cccc1",23.9033716249631,-20.3779599819301
"N#N=Nc1ccc2c(c1)c(Nc1ccc(cc1OC)NS(=O)(=O)C)c1c(n2)cccc1",32.12042198424,-34.1833350728123
"C[C@H](c1cc2ccc3c4c2c(c1)ccc4ccc3)O",-19.1286093140438,-40.2746186837813
"OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO",18.9906477726739,34.9250033902286
"CC(=O)CCl",-10.4001876338339,30.190130418824
"O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl",14.7957636442701,6.53434189360231
"Cc1cccc(c1)[N+](=O)[O-]",20.1470841729287,-10.7021158575462
"CN(CCC=C1c2ccccc2CCc2c1cccc2)C",-18.4182444331098,-11.7022197185245
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)c(ccc1)[N+](=O)[O-]",32.3046805225739,-18.3093858989298
"BrCC1=C(Br)C(=O)OC1",-0.175409760380565,55.2206616766949
"ONc1cnc2c(c1)nc1n2cccc1",45.1456014648105,-19.3182367180226
"Nc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.1258199780311,28.5543535024277
"CC(C#N)C=C",-7.47120429493624,28.0574873645668
"O=C1c2ccccc2C(=O)c2c1ccc(c2O)O",-40.7223253524163,-12.2698116543679
"O=C(N[C@H](C(=O)NCC(=O)O)CSC(=C(Cl)Cl)Cl)CC[C@@H](C(=O)O)N",5.17485266992388,13.6686554182434
"Nc1cccc2c1c1ccccc1cc2",6.92318259988339,-22.2075466993099
"Oc1ccc(c2c1cccc2)N=Nc1ccc(cc1)S(=O)(=O)O",1.98581187147437,-41.1560233846335
"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",-44.7494993318969,17.4205086310719
"[O-][N+](=O)c1ccc2c3c1cccc3c1c3c2cccc3ccc1[N+](=O)[O-]",24.1962427031686,-20.0736266162185
"O=C(OC(C)(C)C)N/N=C/C1=CN(O)c2c(N1O)cccc2",-9.31073540575582,2.75792682328212
"Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O",-20.5446063522731,-2.08247567295595
"O/N=C(/c1ccc(c(c1)O)O)\N",-29.4460907521275,-10.4337347276137
"O=C1c2ccccc2C(=O)c2c1ccc1c2nc2c(n1)c1c(cc2)c(O)c2c(c1O)cccc2",-38.4141039479934,-16.5242190232707
"CC(=O)Nc1ccc(c(c1)N)C",-6.29314078600556,5.17631064050836
"c1cnc2c(c1)CCC1C2O1",11.3256596751674,-50.4711559157588
"CCOP(=S)(OCC(C)C)SCCl",10.6550372509683,14.2429926866114
"OC(=O)CNCP(=O)(O)O",6.19913228136216,22.5641293608716
"C(C1OC1)Cc1ccccc1",-27.9391948425787,-2.44624639688289
"OC(=O)c1ccc(cc1)C",-4.09938671201617,-8.72596234334386
"NC1CC(OC(C1O)C)OC1CC(O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C",-46.8513155526888,-5.76943474537758
"ClCCC(CBr)Br",16.4839506891518,40.4934128959424
"OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O",-18.9516767067763,40.0853246719413
"COC(=O)/C(=C/c1ccc(o1)Br)/[N+](=O)[O-]",30.9170981638244,29.0422042127522
"CCOc1ccc(cc1)N=O",-7.53747092120261,-28.293946223394
"O/N=C/C1N(CCN(C)C)C=CN1C",24.1665599198308,35.0157908700385
"ClC[C@@H](CBr)Cl",15.9649508635088,37.8591503290912
"CC(c1ccccc1)Br",-11.389236839214,-10.522922914966
"O=Cc1ccccc1Cl",0.85382028473678,-3.67694208312392
"CCCCCCCCCCCCN(N=O)C",24.8810262807631,28.6873224027256
"CCCCCCC(COc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)OCC(CCCCCC)CCCC)CCCC",-23.6528269985594,5.38165023396849
"Nc1ccc(c(c1)[N+](=O)[O-])C",19.8093681264812,-8.57080200133383
"ClC[C@H]1CO1",4.05816637748079,37.6062982828857
"CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC",5.60158406512036,-31.1920801125919
"COCC1OC(=O)N(C1)c1ccc2c(c1)sc(n2)C(CCC#N)O",37.0658670952055,-4.01480786061139
"COC(=O)C(=C)Cl",0.0409810530954349,52.2160990004534
"CNC(=O)ON(C(=O)NC)C(=O)NC",17.0636016682756,10.9601024353834
"COc1c2cc(OC)cc(c2c(c2c1cc(C)oc2=O)O)O",-35.270241547805,-24.0774625295669
"ON1C(C)(C)CCCC1(C)C",-1.24620900065802,19.3567258159258
"c1cnc2c(c1)c1CCC3C(c1cc2)O3",12.0150221878866,-50.0488599359265
"Nc1ccc2c(c1)ccc1c2ccc2c1cccc2",5.07494301056844,-21.0711435997429
"CCCCOCCO",5.31862269894287,33.5531648122546
"CCOC(=O)C(=NNc1ccc(cc1OC)c1ccc(c(c1)OC)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",7.09663689722288,-25.6048958293712
"Oc1ccc2c(c1N=Nc1ccc3c(c1S(=O)(=O)O)cccc3)cccc2",0.905282109890567,-41.1972455376309
"OC(=O)c1cccc2c1nccc2",17.0954804191551,-27.3558248860308
"COc1ccc2c(c1OC)nc1c(c2OC)CCO1",-29.1501657127479,-18.107242443198
"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",-16.338735975756,-31.2798900973037
"CCN(c1ccc2c(c1)oc(=O)cc2C(F)(F)F)CC",-31.8314964502532,-26.4066315166173
"CC(=O)Nc1ccc2-c3c(-c4c2c1ccc4)cc(cc3)O",-4.11892383586231,1.58461607074508
"Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])CCS2",35.2593362078089,-16.14321988741
"Nc1scc(n1)c1ccc(s1)[N+](=O)[O-]",33.0696537920204,-3.4856613993853
"O=c1ccc2c(o1)cc1c(c2)cco1",-31.5906052907482,-29.0368018286803
"COC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]",31.679014898607,25.9008914384552
"Clc1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]",11.1497683622002,-12.1307232680735
"COC(=O)[C@@]12O[C@@]2(C)[C@@](OC1=O)(C)O",-19.8292735315068,17.0319952651483
"CCCCN(N=O)CCCC",24.7239991453147,28.4421373273246
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1CCOC1O2",-39.6891112917626,-24.463948046968
"COCCOC1(COCCOC(=O)CCCCCCC/C=C/CCCCCCCC)OCC(C1OCCOC)OCCOC",-16.3468353574093,24.9072789606729
"CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C",-2.44973973564915,-27.2865658368389
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Br",18.36114392963,-13.1270939874862
"COc1cc(Oc2ccc(cc2Cl)Cl)cc(c1)[N+](=O)[O-]",11.0631017932534,-2.20535914256426
"Nc1ccccc1c1ccccc1",6.57891191700434,-22.8477240749711
"CCc1ccc(cc1)C",-14.3009374442107,-13.402972166129
"Oc1cccc2c1c(cc1c2c2c([nH]1)ccc1c2cccc1)[N+](=O)[O-]",23.6384885615728,-23.7839047272733
"Fc1ccc2c(c1)c1ncccc1cc2",18.5940598240832,-29.5097248851017
"OC1C=Cc2c(C1O)ccc1c2ccc2c1CCC2",1.63097231159922,-49.9354072802589
"[O-][N+](=O)c1cc(ccc1c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",20.9408635257221,-18.3806336636606
"C#CCc1ccc(o1)COC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C",-19.769873446902,13.1525724039377
"N#N=NCC(Cn1cnc2c1nc(N)nc2Cl)O",45.0532444454703,13.2095864556188
"Oc1cc(O)c2c(n1)cccc2",20.8009831278603,-34.1042845994329
"O=C(Nc1ccccc1)Nc1ccccc1",16.6565721493594,6.31020760560332
"Cc1ccc2c(c1)nc(n2C)N",44.1046255185045,-6.95758946579103
"CCOC(=O)[C@@H]1O[C@H]1c1ccccc1",-15.7144888799141,17.5134183037273
"OC(=O)CBr",3.20985795315643,22.9495181882913
"Clc1cc(cc(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2",14.2351541948928,-27.6035145524348
"OCCC#N",-7.55185173334784,26.1835378415212
"[O-][N+](=O)c1ccc2c(c1)c1cccc(c1cc2)[N+](=O)[O-]",22.2761900871909,-17.996203894646
"CN(C(=O)Cl)C",14.1274735875459,9.61352142228347
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",39.3527511949024,-2.23672104356721
"Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl",9.85434010224158,-24.3472970106317
"CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F",29.6641914299361,13.6842612589728
"[O-][n+]1ncc2c(c1)cccc2",24.9353339504428,-26.92037038026
"CCC(C(=O)NC(=O)N)(CC)Br",19.2558601591303,10.9669943787091
"CCOC(=O)CSc1ccc2-c3ccccc3C(=O)c3c2c1ccc3",-27.1469324218283,-24.7789361482894
"CC(=O)Nc1ccc(cc1)[C@H]1O[C@H]1C(=O)c1ccccc1",-21.1755423268571,-14.4467562766508
"OCCCN(N=O)CC",23.372554514974,27.8915275142223
"Nc1ccn(c(=O)n1)CC(CN=N#N)O",41.8835321495791,14.6911189819551
"C=Cc1ccc(cc1)C",-7.91626495618048,-8.7126785296261
"O=CC1=C2CC(CC2C(C2(C1(C=O)C2)C)OC(=O)C)(C)C",-16.2730614263414,44.118378221704
"[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc2c1cccc2",21.8701538097447,-16.4889069641016
"Nc1ccc2c(c1)nc1c(n2)ccc(c1)N",38.1051247893909,-10.2847938557814
"Cc1ccc2-c3c([C@H](c2c1)C)cccc3",-19.5585893867286,-31.1133659270597
"Nc1ccc(c(c1)[N+](=O)[O-])Cc1ccc(cc1[N+](=O)[O-])N",20.3730401997141,-8.04305967257649
"COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C",3.21203001053595,1.5793894590441
"[O-][N+](=O)c1ccc2-c3ccc(cc3CCc2c1)[N+](=O)[O-]",24.1956525342355,-12.679397167211
"[O-][N+](=O)c1ccc2c(c1)c(Cn1cncc1)c(n2Cc1ccccc1)C",31.1416153962008,-15.018752789048
"O=C(c1csc(c1)[N+](=O)[O-])Nc1cccc(c1)[N+](=O)[O-]",29.770806898832,-3.43951718600279
"OCCCBr",13.3532380567602,40.8195218073343
"CCCOC(=O)C(=C)C",5.07108017817076,50.1150382099168
"Oc1cccc2c1ccc1c2cc2c(n1)ccc1c2cccc1",20.6340858228772,-35.8570350120646
"CCCC[C@H](COP(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC",2.10168846412387,32.0108462513195
"[O-][N+](=O)c1cc2CCc3c4c2c(c1)ccc4cc(c3)[N+](=O)[O-]",24.3900817559882,-13.5721672718324
"CCC(c1ccc(cc1)O)(C)C",-22.7224341568207,-1.32255435564229
"ClC(=C(Cl)Cl)Cl",-7.42893616261172,34.9986855649521
"OC(=O)C(Cn1cncc1)N",20.2647160062957,4.93662137522183
"CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C",-17.7168567623266,-5.96932323901229
"c1ccc2c(c1)c1ccc3c4c1c(c2)C1OC1c4ccc3",-22.2017700278277,-41.8965966793611
"Cc1c2ccccc2cc2c1cccc2",-15.6589305794897,-37.642665231938
"CCCCOC(=O)CCCCCCCCC(=O)OCCCC",-15.7937749234474,23.8130709922678
"O=C(NC(C(=O)O)C)COc1ccc(cc1Cl)Cl",6.78917731867609,5.58641793522598
"C1Cc2ccc3c4c2c(C1)cc1c4c2c(c3)CCCc2cc1",-20.7452870314606,-37.9359072767164
"CCCCCCCC(=O)CCc1ccc(c(c1)OC)O",-27.9411182086463,-5.50720346261188
"[O-][N+](=O)c1cnc(s1)NC(=O)NCCCl",32.6543700385615,-0.956948124483481
"CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1",-14.636019782074,4.84244964387588
"CCc1[nH]c2c(n1)c1c(cc2)ccc2c1cc(O)cc2",-9.91541793083643,-28.7853395542012
"ClC(=O)c1ccccc1C(=O)Cl",-6.2675778486357,-7.82942403257564
"CCc1cccc2c1nccc2",16.4803554601226,-29.0152952845979
"O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl",14.8719056275862,6.87462505210417
"O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl",14.8735493162111,6.87515945465235
"Nc1ccc(c(c1)Cl)C",4.33665316988169,-9.78459136774828
"[O-][N+](=O)c1ccc2c3c1cccc3CC2",24.7293428141193,-14.5273914263798
"Nc1ccc2c(c1)nc1c(c2)ccc(c1)N",28.055779700845,-30.3354816556573
"CC(=O)NC1=NC(=NOC1)c1ccc(o1)[N+](=O)[O-]",34.2313938993064,28.3291245369677
"COc1c2cccc(c2nc2c1cco2)O",-29.2277505488588,-19.1277117952698
"OC1C=CC=CC1O",-1.6243891512307,48.0042468131653
"Oc1ccc(cc1)C(c1ccccc1)(C)C",-21.7705838970888,-6.79755805461159
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(n1)cccc2",23.9143231062943,-22.8818793414562
"Ic1cc(Cl)c2c(c1O)nccc2",16.0933283238809,-31.2565081421793
"Fc1cccc(n1)F",11.6012134445935,-29.7325529020589
"Oc1ccc2c(c1)[nH]c1c2ccnc1C",24.3800883060873,-35.5515268172154
"Oc1ccc(c(c1)C)Cl",4.81925457320818,-1.13441098468024
"CCCCN(CC(=O)CC)N=O",24.502972232627,29.8240904177313
"Oc1ccc(cc1)c1ccc(cc1)O",-11.8166938125926,-26.9129452084967
"c1ccc(cc1)c1ccccc1OCC1CO1",-29.9886832168402,2.37241264870539
"COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O",-36.2694932476121,-8.31584648743708
"COc1c(C/C=C(/CCC(=O)O)\C)c(O)c2c(c1C)COC2=O",-36.2694930266704,-8.31584534561942
"OCc1ccc(cc1)Br",-9.87996549454435,-13.8829746822787
"OCCN(c1ccc(cc1)N=Nc1cccnc1)CCO",1.57443294081893,-27.2134864958901
"ClCCSCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)O)N",5.12798437645713,14.0379120749812
"Nc1ccc2c(c1)[n+](C)c1c(c2)ccc(c1)N",29.2112583193443,-29.5651067938994
"Oc1ccc2c(c1)c1c(cc2)ccc2c1oc(n2)C",-10.8685133432669,-28.0307816184258
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cc(cc1)[N+](=O)[O-]",32.181051909378,-18.0415110343611
"O=Nc1ccc(cc1)Sc1ccccc1",-6.84446472189048,-29.4123310400481
"c1ccc2c(c1)cc1c(c2)cc2c(c1)cccc2",-8.50087434274983,-35.0491800277539
"OCC(CO)(CO)CO",12.6608100468765,39.5700127527414
"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",-23.4842368788012,28.3381265918687
"CC(CC(O)C)C",8.14853933348192,43.7090282263132
"Cc1cc(C)c(c(c1)C)CN1C2C1c1ccccc1-c1c2cccc1",-23.9706380517373,-30.5562897896079
"Cc1cc([N+](=O)[O-])c(c2c1n(C)c1c2cccc1)C",27.1154938195016,-36.6134798008489
"COc1cc2c(cc1OC)nc1c(c2OC)cco1",-29.3197726709435,-19.1099726014433
"CCCOO",7.04244285814157,32.1449617111357
"COc1c(OCC2OC2(C)C)ccc2c1nc1occc1c2OC",-29.2503280772227,-18.7928226474134
"OCCCCN(N=O)C",23.6787275129954,28.6697942206046
"CN(CCNC(=O)c1cccn2c1nc1ccccc1c2=O)C",10.5363694124371,-33.4469955032712
"[O-][N+](=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O",-33.6050310942108,-14.4822494196391
"Cc1ccc(c(c1)O)C(C)C",-20.3464113819847,-5.0995239843288
"CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O)C(C)C",25.684493116267,-1.31082607401447
"CNc1ccc(cc1)N=Nc1ccc2c(c1)scn2",1.4823741030445,-29.6644720636883
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OCCCCC",32.4657139088356,29.9401790791494
"NNc1nncc2c1cccc2",26.2605333437695,-27.3512136960927
"ClCCOC(=O)C=C",5.01898660830024,54.2642626809102
"Cc1nccnc1C",44.4189963037453,-0.89781887715358
"CNc1ccccc1N",2.24572583590794,-20.5655309139516
"[O-][N+](=O)c1ccc2-c3ccc4c(c3CCc2c1)CCCC4",24.6159623950303,-12.4763840297327
"BrCCOC(=O)C(CC(=O)OCCBr)(CC(=O)OCCBr)O",-20.8144039989375,23.0890025934434
"ClCCN[P@]1(=O)OCCCN1CCCl",17.0800701087795,32.7926883628648
"CCOC(=O)CNC(=O)CBr",-14.2725946337984,18.7393884790307
"Cc1c(C)cccc1O",-19.8758406209682,-6.03206059349687
"CC[C@@H](CN)O",9.91166639512321,42.5400673017642
"Clc1ccc(cc1)CC1OC1",-29.1147515996909,-3.07351784867647
"COC(=O)CC(=O)C",-17.3927527195443,18.4404740046365
"CCN1CCN=N1",22.3306010305799,22.435216463336
"N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1",-39.2396580302005,-15.1034979649067
"c1ccc2-c3c4c(-c2c1)cc1cccc2c1c4c(cc3)C1C2O1",-22.2030439439116,-42.0389146176578
"OC(=O)CCCOc1ccc(cc1Cl)Cl",6.73421346410894,2.84101336695196
"CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C",-24.416027962553,14.3391550545167
"CC(=O)CCC1C2C1(C)CC1C(C2)C(=C)C(=O)O1",-27.5055131788284,33.8122660483042
"CN(CCN(c1ccccn1)Cc1ccc(s1)Cl)C",10.5912551840543,-25.4998680248087
"CC([N+](=O)[O-])(Cl)C",26.3898657623823,38.2235367974622
"O=C(c1ccccc1)OCc1ccc(cc1)[N+](=O)[O-]",23.2091432922691,-7.21307862250354
"CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O",-27.917806271378,-5.48855937335339
"Nc1ccc(cc1)S(=O)(=O)N",1.21082368260756,-19.0046963874573
"Nc1ccccn1",10.073465352561,-28.039135622656
"CCc1cccc(c1N)C",-4.99922245728605,-19.1378395916328
"OC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]",9.12586461644367,-13.5196027137359
"COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)(O)C=CO3",-42.4644395388435,-24.5178713592456
"ClCCN(CCCNc1c2ccccc2nc2c1cccc2OC)CC",37.8475596216632,-24.4200065589656
"CCN(c1ccccc1)N=O",8.02063548516266,-27.7435974538616
"O=Cc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-0.785503562204739,-29.3548922660454
"ClCCSCC(NC(=O)CC(=O)O)NC(=O)CCC(C(=O)O)N",5.10036390598825,14.5464992820609
"NC(=N)c1ccc(cc1)c1cc2c([nH]1)cc(cc2)C(=N)N",13.6574678122357,-36.2314515486713
"Oc1ccc(cc1Sc1cc(Cl)ccc1O)Cl",5.67841373873934,-0.706840029797492
"CC(=O)OCc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-2.30914934458618,-29.7680011755218
"CC(=O)Nc1ccc2c(c1)c1c(C)c3cnccc3c(c1[nH]2)C",24.9833046353526,-37.9286950964873
"CC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)C",44.0912098111328,-30.3315308822778
"CC(=O)OC1(CCC2C1(C)CCC1C2C2CC2(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C",-22.7243069239952,38.7430209564345
"OS(=O)(=O)OCc1cc2ccccc2c2c1c1ccccc1cc2",-15.6471069419633,-43.0019727155172
"OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1",-42.2586433339857,-9.77166222081387
"COc1ccc(cc1)CON(C(=O)c1ccccc1)OC(=O)C",-20.3120331908121,7.00839200430372
"CC(CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C)C",-15.3201818696778,23.3726177626978
"Nc1ccc2c(c1)scn2",36.4100674364177,-8.03983709690177
"CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC",18.5828246571274,-4.6045436441181
"OCc1cccc2-c3c4c(-c12)cccc4ccc3",-13.8887222255517,-41.1683336087968
"O=NN(C(=O)N)CCCC(=O)O",21.3440003026747,10.6989686112058
"c1ccc2c(c1)snc2",15.7117493577672,-21.7845340842916
"O=CN(c1ccc(cc1)/C=C/c1ccccc1)O",-0.0440491067949662,2.22372191481272
"CN1CC[C@H](C1)CN1c2ccccc2Sc2c1cccc2",6.61054179939669,-17.5115985293368
"Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-13.2684030634802,-29.5457896295389
"CCCCN(CC(=O)C)N=O",24.3722393161158,29.7957986358161
"NCC(=O)O",4.95139799334037,22.8810537840192
"CCCCCCCCCCCC(=O)C",-11.4009467307898,28.5933267465356
"OC1C(O)C=Cc2c1ccc1c2cc2c(c1)c1C=CC(C(c1cc2)O)O",0.776646522664619,-50.7168608733895
"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",-7.61981346212703,50.1340423148574
"Nc1nc2c(n1C)c(C)cc1c2nccn1",45.4547331521545,-6.17471033338156
"O=C1CC(=NN1c1ccccc1)C",-4.32484997859453,7.11295228609628
"CN1CCN(CC1)c1c(F)c(C(=O)O)c2c3c1OC[C@H](n3ccc2=O)C",29.8452013206906,14.5399050243804
"C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)OC(=O)C",-22.6770139023251,37.1604710967798
"O=C1CCc2c1c1ccc3c(c1cc2)cccc3",-28.8202209765241,-39.1329989068634
"CN(CCNC(=O)c1cc2ccccc2c2c1nccc2)C",10.924924324145,-33.112852004656
"Nc1ccc(c(c1)N=[N+](c1cc(N)ccc1C)[O-])C",9.70400237062311,-19.5578864228033
"C1CCC=CC1",-2.54588868725324,28.077828229662
"O=C(C1(C)OC1)NCc1ccccc1",-9.37306475734252,10.731114152794
"Fc1ccc2-c3c(-c4c2c1ccc4)ccc1c3cccc1",-8.88941966811737,-38.5692378828167
"O=C(Nc1ccc(cc1)C)CC(=O)C",-6.67453530835283,7.18293973013068
"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",-41.8642345930389,-3.02470958774152
"C[C@H]1C[C@@H](OC(=O)c2ccccc2O)CC(C1)(C)C",-13.8801504947708,0.475171208597488
"C=CCOC(=O)C=C",3.85262783337142,54.6217798211569
"ClC(=O)c1ccccc1F",-6.2030101449818,-7.80192075601731
"C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C",19.0428198013427,34.9010058701147
"Nc1ccc2c(n1)no[n+]2[O-]",44.0510181288238,-18.7551239113441
"Fc1ccc(cc1)Cn1c(/C=N/OCc2cccc(c2)[N+](=O)[O-])nc2c1ccc(c2)[N+](=O)[O-]",32.2081298532662,-15.5318203899827
"Cc1ccc2c(c1)cc1-c3cccc4c3c(-c1n2)ccc4",22.0404873508519,-37.2584641980738
"CCC[C@](COC(=O)N)(COC(=O)NC(C)C)C",-0.798465165541197,16.0282977820723
"CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C",-41.0160304685546,-15.3815769555536
"O=CN(C)C",14.9578948386423,9.58167074699399
"S=C=Nc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",14.6807274249448,-12.6921256289869
"Oc1cc2ccc(c3c2c2c1cccc2cc3)[N+](=O)[O-]",25.6790453828178,-21.5824703355278
"COC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)NOC(=O)C",-4.08936172295471,-36.030543642017
"CCN(N=O)C=O",20.8332679186012,12.6329094541814
"ClN(S(=O)(=O)c1ccc(cc1)C(=O)O)Cl",-2.70479460866414,-9.51028826134146
"O=c1oc2cc(ccc2cc1c1ccccc1)n1nc2c(n1)c1ccccc1cc2",-11.2619870425348,-37.5460240957181
"O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc(cc1Cl)Cl",6.24806278084311,6.57169715509525
"CC(=C)c1ccccc1",-17.7334307148739,-12.7326490437486
"OC(=O)Cn1c(C)ncc1[N+](=O)[O-]",32.6258629168397,-8.65081824883856
"CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1",11.8291772214685,-27.3844421007433
"CCCCOC(=O)C(=C)C",4.91305607397495,50.3307312547045
"COc1cc2OC3C(c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3",-41.7263684689021,-24.0579352789488
"O=C1C=CC(=O)C(=C1)C",-9.44583888610993,39.16526598594
"ClC(C1=C(Cl)C(=O)O[C@H]1O)Cl",-0.531684774555877,53.2883651773872
"C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3",-41.8702531201766,21.3718026050945
"OC1CC2C(C1(C)CC2)(C)C",-16.2272770469732,35.3431033313724
"Cc1cc2c(NC(=O)CCl)snc2cc1",57.1034999521068,5.4118841591098
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)c1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CC",39.3489346566676,-2.23733561310178
"COc1cc2OC3(C(c2c2c1c1CCC(=O)c1c(=O)o2)(C)C1C(O3)O1)C",-42.4207418133858,-24.0468403466058
"CCCC[C@H](COC(=O)c1cc(ccc1C(=O)OC[C@@H](CCCC)CC)C(=O)OC[C@@H](CCCC)CC)CC",-15.3249584983291,6.09043722580936
"O=C1c2ccccc2-c2c3c1cccc3c(cc2)Oc1ccc(cc1)S(=O)(=O)O",-27.5668439303882,-24.1315229765568
"COc1c(OC)c2occc2c2c1ccc(=O)o2",-31.7677371986713,-28.9867885498647
"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",-19.3413239813565,38.9992522521852
"N#C[Se]Cc1ccccc1",-13.493193555523,-11.8810549140656
"C=COc1ccc(cc1)[N+](=O)[O-]",14.3901465482253,-11.6903101463101
"CCC(=O)N(c1ccc2c(c1)cccc2)O",-1.59326594332036,2.45344515042988
"COC=O",-18.6426225747479,18.2621226778498
"Nc1ccc(cc1)c1[n+](C)c2cc(N)ccc2c2c1cc(N)cc2",29.1741643168787,-29.0243674278547
"[O-][N+](=O)c1ccc2c(c1)cns2",16.1074050541448,-21.3682830924129
"CCOC(=O)[C@@H](O)C",-15.3813380671447,19.6819031444461
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3",-42.375265747925,-24.8783830589138
"NC(=O)NCC=C",19.9250589328192,9.50812899152062
"CCCCCCCCCc1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1",-20.6807672810241,0.449990539115119
"ClC(c1ccccc1)Cl",-13.4176283585978,-11.6800517506076
"c1ccc2c(c1)c(CCC1CO1)ccc2",-28.2279005745794,-1.93455709276567
"O=NN1CCC(=O)CC1",23.2564818104236,27.3291020444817
"Cc1ccnc2c1cccc2",18.2746549750814,-33.4304790119573
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)nc2c1cccc2",23.9142803286528,-22.8818748883433
"NC(=N)c1ccc(cc1)OCCCCCOc1ccc(cc1)C(=N)N",-24.8255570407254,5.32073166039805
"CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)cc(=NCC)c(c2)C",-7.98982239322759,-26.1475514484581
"C[N+]1(C)CCOCC1",11.1013661668088,36.0470155234671
"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",0.967418192212992,-34.5504901262183
"OCC=O",-3.5184548773485,32.1022798423901
"O[C@@H]1[C@H]2O[C@H]2c2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4ccc3",10.7717697147975,-55.1276101300405
"OC[C@H]1O[C@@H](ON(c2ccc(cc2)Oc2ccc(cc2)Cl)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O",-0.703341617546144,5.02078264238529
"[O-][N+](=O)c1cc(C)c2c(c1)cccc2",23.1359251610872,-14.6292147213207
"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",-7.77513580579812,50.0600702479214
"O=c1c2ccc(c3c2c2c(c1=O)cccc2cc3)[N+](=O)[O-]",23.2894173165774,-21.3404799185923
"O=C(NCCC(CC(CNC(=O)OCCOC(=O)C(=C)C)(C)C)C)OCCOC(=O)C(=C)C",6.15717911680858,49.3177971077188
"CC(C(=O)O)Cl",5.95211020263501,24.0996857199947
"CC(=C)C(=O)OCC(C)(C)C",5.46599683814005,49.7586413074671
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(c3c2CCCC3)ccc1",27.5684187775803,-23.1664139870082
"COc1nc2cc(cc(c2nc1OC)CBr)[N+](=O)[O-]",39.6884609643895,-14.5484379855201
"C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C",-19.0812235012288,55.8201478114949
"CC1(OC1)c1ccc(cc1)Cl",-8.6453845052629,-15.9818335681059
"C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O",-23.1353586773826,-8.78391940337495
"O=C1c2cc(cc(c2-c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",18.1378239296454,-18.078615990695
"CCCC[C@H](CNC[C@@H](CCCC)CC)CC",3.15536197883865,29.3282278653465
"CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1",-15.4901188072258,17.712750608477
"CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C",-10.9076100862709,39.6822333684843
"[O-][N+](=O)c1cc2ccc3c4c2c(c1O)ccc4ccc3",26.4924242821705,-15.1860109877426
"CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO",5.22449244410388,33.4786408413384
"CC(Cc1nccs1)C",34.6392283083751,-1.77656556285143
"[O-][N+](=O)c1cc2c(snc2cc1)C(C(=O)OCC)(C#N)C",28.919233282305,-18.2102389514603
"BrCC(=O)Nc1ccccc1",-5.37385929328679,7.21004109067146
"Nc1[nH]cc2-c(n1)ncn2",47.633601039077,11.0029292553032
"OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C",-29.0343225572951,4.71201919284505
"COc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",30.4886263561648,-33.528750208439
"OCC(=O)N(c1ccc(cc1)Cl)O",-0.437463694136517,3.95832455970077
"O=C/C=C/c1ccc(o1)[N+](=O)[O-]",33.4513717703525,29.127234124804
"NC(C(=O)O)CSCCCl",7.39916989144539,17.4448408127946
"Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",6.85986252464923,-22.5737697066455
"OC1c2ccccc2-c2c(C1O)c(C)c1c(c2)cccc1",-20.7369680673558,-40.5291074891466
"CCOCC=O",-3.2687581308814,32.30126093653
"Br/C=C/Br",29.6552993772149,18.8384492998419
"Brc1cccc(c1)c1ccccc1",-8.45015118875683,-33.231167541486
"c1cc2ccc3c4c2c(c1)ccc4cc1c3[C@@H]2O[C@@H]2C=C1",-1.58152134720169,-51.7411100191773
"[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O",-9.25086084758297,20.7488080064274
"O=C/C=C/c1ccc(cc1)[N+](=O)[O-]",9.12112267009515,-13.7738268450042
"O=Nc1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]",35.4983366383489,-18.3289393135148
"ClC/C=C\Cl",-7.73628211979752,33.0939326781523
"S=c1ssc(c1C)c1cnccn1",43.3352248635213,-1.09792929095
"N#N=Nc1nc2c(n1C)c1cccnc1cc2",46.6247218057852,-10.0871164429237
"COC1=CC(=O)C[C@H]([C@@]21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C",-28.1973316013254,-11.420304451069
"[O-][N+](=O)c1cc2cc(cc(c2c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",20.7691383559663,-19.218412492369
"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",-18.0788960120445,28.778232467946
"CCC(COC(=O)CCCCC(=O)O)CCC(=O)C",-14.5648981183367,25.3897938903191
"OC(=O)CC(C(=O)O)N",4.74663577063799,17.862998261745
"BrCCCBr",13.757103118616,41.5473366673643
"CC(=O)C=C",-9.57775874931414,43.2995230133061
"O=C1CC=C(O1)C",-21.0491170663711,20.1983979590394
"NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]",32.5028122164008,-5.39666430719151
"[O-][N+](=O)c1ccc(c(c1)N)C",19.2095832321885,-8.82926166664276
"OCC(C(=O)O)N",5.22899122804289,17.7910807682718
"OCC(=O)O",3.9523341779494,24.2050962972743
"COc1cc(ccc1N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O)c1ccc(c(c1)OC)N=Nc1cc(c2c(c1O)cccc2)S(=O)(=O)O",3.26610525903365,-44.0969722478882
"C1CCOCO1",7.09697537602383,34.9167388455498
"Cc1ncc(nc1)C",44.6572193160271,-0.90297357828252
"Clc1cc2ccccc2c2c1cccc2",-6.18788593656763,-38.1741544097827
"c1ccc2-c3c([C@H]4[C@@H](c2c1)N4)ccc1c3cccc1",-23.5157961494808,-34.8215044850086
"C/C=C/c1ccc(cc1)OC",-26.7127333353732,-11.218134572706
"[O-][N+](=O)c1c(O)cc2-c3c(-c4c2c1ccc4)cccc3",25.926826304747,-19.8376462307095
"Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O",-40.6221766526401,-10.8024315745727
"CN(c1nc2c(n1C)ccc1c2cccn1)C",46.6457164246722,-8.79922597752192
"CN(CCCN1c2ccccc2CCc2c1cccc2)C",7.04717545168067,-16.7493098783958
"Cn1cc2c(n1)c(ccc2)[N+](=O)[O-]",30.2188339176249,-17.1766455286431
"c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3",-9.10637967047946,-36.4079654691652
"CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C",-22.025223426666,2.75657877250436
"C=CC(=O)OCCCCCC(C)C",4.75370389206095,53.2809073137024
"O=C1NC(=O)c2c1cc(cc2)[N+](=O)[O-]",9.85075710180389,-12.3118641379623
"Cc1ccc2c(c1)ccc1c2cccc1",-15.3920155156368,-33.6973567898137
"OCc1ccc(cc1N)[N+](=O)[O-]",21.6978163322553,-8.01830349676396
"Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1",9.93649554040847,-24.5212586749507
"COc1cc(CNCC(COc2ccc3c(c2)ccc(n3)O)O)ccc1OC",-28.6682107841236,-15.4123102288553
"CCC(CC(CC(Cl)C)Cl)Cl",16.8247451547152,36.8545682285645
"Brc1cc2cccnc2c(c1)C(=O)O",17.24998789023,-27.2939414299034
"[O-][N+](=O)NC(=N)N(N=O)CCCCC",26.8890552571862,23.186542790227
"CN(CCCNc1c2ccccc2nc2c1c(ccc2N(C)C)[N+](=O)[O-])C",35.2154926582651,-25.2052639055304
"OOC1(C)c2ccccc2-c2c1cccc2",-20.9105014135179,-39.8211607828061
"Clc1nc2ccccc2nc1Cl",40.3453593578764,-11.4805077792512
"OC1C2OC2c2c(C1O)ccc1c2ccc2c1cccc2",10.9881568222594,-54.5903358324562
"[O-][N+](=O)c1ccc2-c3c(Cc2c1)cc(cc3)[N+](=O)[O-]",23.1616480510047,-12.6871213739222
"[O-][N+](=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]",11.3409647133565,-15.1562029987974
"CNc1snc2c1cccc2",57.8229337993428,1.25705825979843
"O=C1CCC(N1)C(=O)N1CSCC1C(=O)O",4.83211316714228,10.4485070494939
"[O-][N+](=O)c1ccc2-c3c(-c4c2c1c(cc4)[N+](=O)[O-])cccc3",24.4621302123171,-20.546985304965
"CCCOc1cc2C(=O)CCc2c2c1c1ccccc1cc2",-29.8270144989912,-38.0833986393538
"O=NN(c1ncn(c1C(=O)NC)C)C",25.7607024703311,11.0763390186261
"COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)C",-36.8583155057052,-5.03813295687571
"OC(=O)C/C(=C/C(=O)O)/C(=O)O",-4.62905620382812,38.8515752419617
"OC1C=Cc2c(C1O)nccc2",5.0942955351899,-51.3585773370482
"OC1C=CC2C(C1O)O2",-4.80931768367937,36.8746419911032
"O=C1C(=O)C2(C(C1CC2)(C)C)C",-15.1467370685417,41.3659545734896
"Clc1ccc(cc1)/C=N/n1nnc2-c(c1O)nc1c2cccc1",31.5714484969775,-39.325204963728
"ClCCN(c1cccc(c1)/C=C/C(=O)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC(=O)N2)C)C)CCCl",-19.5164480287854,33.5034713874748
"ClC(C(=O)C)Cl",-10.9999639661654,30.6044787636521
"C[C@H](CN(C[C@H](O)C)N=O)O",22.0068455899435,28.8435154328296
"O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O",2.61182087004915,-36.286710422134
"CCCC(=O)OCc1cccc(c1)[N+](=O)[O-]",24.1010864776446,-8.32204074062935
"CN(CCNC(=O)c1cccc2c1cc1ccccc1c2)C",10.2178360604285,-33.7294713824634
"OC1OC(=O)C(=C1C)Cl",-0.257134225594908,53.3357069115502
"c1ccc2c(c1)[nH]c1c2ccnc1",23.6816205706868,-35.4753307690429
"N[C@@H](C(=O)O)CS",6.12505512353346,17.482558514299
"ClCc1cccc(c1)[N+](=O)[O-]",21.833043872424,-11.3679736294574
"CCN(CCC[C@H](Nc1cc(OC)cc2c1nccc2)C)CC",19.307754142376,-26.3730906655592
"O=CCC(c1ccc(cc1)C(C)(C)C)C",-15.5954580293357,-6.78009493979329
"O=Nc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-7.26159615801702,-31.5148753920162
"CCc1nc(N)nc(c1c1ccc(cc1)Cl)N",5.86806856173487,-5.96300721149161
"O=C/C(=C/c1ccccc1)/Br",-9.72480317742851,-6.74707277748508
"COC(=O)CCCCC(=O)OC",-18.2158717858192,18.2394559108782
"OS(=O)(=O)Oc1ccc2c3c1ccc1c3c(cc2)c2c(c1)cccc2",-11.1524852334192,-31.9779075266705
"CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C",-3.05680247417855,-27.8056553705348
"Oc1c(cc(cc1[N+](=O)[O-])c1ccccc1)[N+](=O)[O-]",26.4563374444562,-15.1909827600489
"Oc1ccc2c(c1)ccc1c2ccc2c1cccc2",-11.614253350589,-27.6704296426383
"O=Nc1ccc(cc1)c1ccc(cc1)C(C)(C)C",-6.97531581695171,-30.1110492124807
"Cc1cc2ncccc2c2c1n(C)c(n2)N",47.0096877001397,-8.58742696592165
"Clc1cc(Cl)nc(n1)Cl",40.7019956621595,5.32296613412859
"[O-][N+](=O)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O",5.52100890168629,-42.8998566692153
"CCOc1ccccc1[N+](=O)[O-]",13.1356392936627,-10.5025583549513
"c1ccc2-c3cc4ccccc4cc3C3C(c2c1)N3",-23.6206625603799,-35.0925016726931
"C=C[C@H]1CO1",-4.6760494488934,33.3802441167028
"S=C(NC1CCCCC1)NC1CCCCC1",23.3367355930525,15.1387968623704
"CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC",-26.3339477865726,12.0110905428205
"CCC(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)CC",44.1584442552682,-30.3102473490693
"Oc1ccc(cc1N)S(=O)(=O)O",3.58608831513917,-36.2952777919742
"CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",-16.2423468574904,23.4176647244504
"CCOc1ccc(cc1NC(=O)C(=O)Nc1ccccc1CC)C(C)(C)C",-17.2407753101684,-0.387947867871586
"ON=C",22.2201321977053,34.4501469039177
"Clc1cc(Cl)c2c(c1O)nccc2",16.0855120388411,-31.2572837842125
"OCCc1c(nc(n2c1ncn2)N)c1ccccc1",29.2455600514212,-26.6881991249705
"Brc1cc(Br)cc(c1OCCOc1c(Br)cc(cc1Br)Br)Br",-12.4781456747573,-19.8417817771618
"ClC1C2C(Cl)C(C(C1Cl)(C2(C)C(Cl)Cl)C(Cl)Cl)Cl",18.577360012433,37.9070261627998
"Nc1ccc2c(n1)c1ccccc1cc2",22.2832283625649,-32.8046510645019
"ClC(=C1OC(=O)C(=C1Cl)Cl)Cl",1.45305666746125,52.588189082524
"C=C1CC23CC1CCC3C1(C(CC2)C(C)(CCC1)C(=O)O)C",-18.050974253503,40.1780479471652
"N#Cc1ccc2c(c1)n(C)c(n2)N",44.1196720499585,-7.46758951827374
"N#Cc1cc(Br)c(c(c1)Br)O",-12.8283613293543,-19.4750901679596
"CC(N(C(C)C)N)C",11.8352078316696,25.491108876141
"CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O",30.0438415156232,13.3127397406429
"C=C1CC(=O)O1",-21.0161737381789,20.1916039016598
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)N(C(=O)C)O",-2.96343416752607,4.36474914251228
"CCCC[C@H](COCCCN)CC",2.65950105136702,33.1883582485045
"OCC1(CO)CO[C@H](N1)c1ncc(n1C)[N+](=O)[O-]",32.4923923225985,-8.59181706127912
"O=NN(C(=O)c1c(NC)ncn1C)C",25.6192669350096,11.1059521736849
"C[Si](O)(C)C",18.0517352652477,51.250537810893
"[O-][N+](=O)c1ccc(c(c1)O)[N+](=O)[O-]",14.3858860787545,-9.092961995899
"COc1cc(ccc1N)c1ccc(c(c1)OC)N",1.01624332906089,-16.4330571607974
"CCOc1ccc(cc1N)N",2.02881408205924,-15.3047104002496
"[O-][N+](=O)c1cc2ccccc2c2c1c(ccc2)[N+](=O)[O-]",22.7637923755323,-18.7769019387354
"O=C1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O",-18.0162468176441,40.2999948641336
"Cn1c(N)nc2c1cc1cnccc1n2",47.2354304841575,-11.6088911591868
"c1ccc(nc1)c1cccnc1",18.5014026817258,-32.0058353927537
"CCOCCc1c(nc(n2c1ncn2)N)c1ccccc1",29.2443283704487,-26.6921630460265
"COC(=O)c1ccc(cc1)CN(N=O)C",-12.5585458150599,-3.63295193720225
"O=CCCC(N(C(=O)OCC)N=O)c1cccnc1",18.4795726467658,13.9379429000874
"O=C1CCC(N1C)c1cccnc1",15.8058777681753,1.70513409181083
"Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O",4.09037044546925,-37.1277169134084
"OC(=O)CCC(=O)O",2.78797395300548,22.4155043715497
"Nc1cc(Cl)c(c(c1)Cl)Cl",6.10119688866768,-7.80480180226768
"CCNCC#CC(OC(=O)C(c1ccccc1)(C1CCCCC1)O)(C)C",-26.3362569561797,12.0110771197562
"CN1CCN(CC1)C",13.3503485196142,30.306492442055
"O/N=C(/c1cc(O)c(c(c1)O)O)\N",-29.4637265996358,-10.4216577738407
"CNC",8.28317096369317,23.4320382226317
"Brc1c(C)c(Br)c(c(c1Br)Br)Br",-11.5813285910265,-18.0487194457033
"[O-][N+](=O)c1ccc2-c3c([C@H](c2c1)O)cccc3",23.5905031724747,-12.5289975861343
"OCCCN=N",6.0867986082457,31.0366379258401
"CC=O",-3.63111189180159,31.4305292099492
"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",13.9623109634494,25.6342551757125
"c1cc2C3OC3c3c2c(c1)c1cc2ccccc2cc1c3",-22.2854153849073,-41.5703625710486
"OCC#C",-8.29344250256884,23.8608707899966
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4cc(c3)[N+](=O)[O-]",24.625195560136,-12.7127235197254
"OCCCCN(CCO)N=O",23.7405564298494,28.3679324380712
"[O-][N+](=O)c1ccc(o1)/C=N/c1snc2c1cccc2",34.6373401613545,26.7836148783535
"OCC(Cc1ccccc1)CN=N#N",-13.7790378560228,-8.34590037207121
"Brc1ccc2c(c1)C=CC1C2CCCC1",-22.4865526640392,-12.5571738716056
"Cc1nsc(c1)N",48.8536391939905,0.486057071755508
"CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C",15.0188840125473,6.41305482708116
"OC(CN=N#N)Cn1ccc(=O)[nH]c1=O",41.7882175491178,14.6836570376098
"O=NN(c1ccccc1)c1ccccc1",7.80658357159901,-27.6268980497057
"S=C1SSC2=NCCN12",12.4629986869806,10.3988616705732
"COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1",-16.3725089318854,16.9726403549457
"Cc1ccc(cc1)CC1OC1",-29.2107637287589,-3.08994731051533
"O=C1CCCCCN1",-3.61609013209293,16.9210833363104
"Nc1nc2c(n1C)ccc1c2cccn1",46.4947013583939,-8.55740949125812
"CN(N=O)C[C@H](O)C",21.844538808997,28.9474778277935
"Oc1cc2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]",25.6792700587673,-21.5822644991261
"C1=COc2c(C=C1)c1ccccc1c1c2cc2ccccc2c1",-11.9808136341768,-33.8095333811391
"OC(=O)C1NC(c2ccccc2)c2c(C1)c1ccccc1[nH]2",18.9841566081125,-42.5770914320354
"CC(=O)Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)NC(=O)C",-6.52401401216746,3.59358668622503
"ClCCOC/C(=C\Cl)/Cl",14.357861814213,36.5420120180637
"O=Cc1cccc(c1)c1ccccc1",-8.03106091204711,-10.0551587074606
"CC(Cc1cc(N)cc(c1N)[N+](=O)[O-])O",17.4503628890088,-8.08219459273156
"COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",-1.5890492663752,7.48725023479156
"COC(=O)CC(=O)OC",-18.2236993160036,18.213893146984
"Clc1ccc(c(c1)N)O",5.38742696265485,-1.05347467029838
"Nc1sc2c(n1)cc(c(c2)C)C",34.9385656242744,-5.34766302200422
"SCC(C(=O)O)NC(=O)C(S)(C)C",6.39150946231146,10.3265065315323
"c1ccc2c(c1)ccc1c2ccc2c1c1ccccc1cc2",-9.10660102825359,-36.4087050070545
"Clc1cc(ccc1Cl)NS(=O)(=O)c1cccc2c1nccc2",14.2136322473729,-27.5870349321674
"Cc1nc2c(nc1C)ccc1c2nc(n1C)N",45.0137208537851,-5.84290202979171
"[O-][N+](=O)c1ccccc1N",16.2922194743799,-10.2081002509904
"c1ccc[nH]1",15.939076081543,-0.369193611004196
"FC(I)(F)F",19.5738070800429,17.8336350907352
"Cc1nc2c(nc1C)ccc(c2C)N",46.8349315247986,-2.92973655746962
"COC1=CC(=O)C(=O)C(=C1)C(C)(C)C",-9.81204281653798,39.0619720420133
"[O-][N+](=O)c1cc(N)c(c(c1)N)C",18.8607257556806,-7.8846552100199
"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",-17.474856502116,34.2520492137202
"N#Cc1cc(c2ccncc2)c(nc1O)C",18.5498764657363,-37.8822367957332
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",24.208391919393,-19.2027524175771
"OCc1ccc(cc1)NNC(=O)C",-1.35907406955624,10.3035973886238
"Clc1c(Cl)c(Cl)c(c2c1c(Cl)c(c(c2Cl)Cl)Cl)Cl",7.49032426566443,-3.58456354429209
"CC(=O)OC1Cc2c3c1ccc1c3c3c(c2)cccc3cc1",-21.283425831867,-38.3571763955124
"Cc1cc(ccc1N=Nc1ccc(c(c1)C(=O)O)O)c1ccc(c(c1)C)N=Nc1c(N)c(C)cc(c1N)S(=O)(=O)O",2.74960927540282,-42.4421168452532
"NNc1ccc(cc1)[N+](=O)[O-]",16.5644958302579,-11.9467845329091
"CC[C@H]([C@@H](CO)C)C",2.74835381258933,32.3351356086861
"[O-][n+]1ncc2c(c1)cccn2",33.6215341267894,-13.1609028811341
"Nc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)N",4.91080407345702,-10.9286329692704
"[O-][n+]1cccc2c1C=CC1C2O1",5.46091605940792,-50.1166830163238
"Cl/C=C\Cl",-7.6087612399288,34.1389105844913
"CC(=O)Nc1cccc(c1)O",-4.50971535694712,5.17813804033384
"O=C1CCC(N1)C(=O)NC(C(=O)N1CCCC1C(=O)N)Cc1nc[nH]c1",2.2310653038554,11.6326866089752
"Oc1ccc(cc1)/C=N/c1snc2c1cccc2",54.2352516448094,-0.372321585074746
"O=Nc1ccc(cc1)C(=O)C",-19.1015948311589,-16.1776581987614
"OCc1cc2CC[C@H](Nc2cc1[N+](=O)[O-])CNC(C)C",21.6571571183685,-7.69116974260142
"OOC(c1ccccc1)(C)C",-9.90260436532441,-15.6729465585501
"Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N",-41.318607086203,-16.2577586847829
"OC(=O)CN(CC(=O)O)CC(=O)O",5.10768302233814,22.3396049615467
"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",-9.72853218311042,47.2614534687509
"C[C@@H](c1ccccc1)CCc1ccccc1",-14.4531409406831,-10.0385152948826
"Nc1cc2nc3c(nc2cc1C)ccc(c3N)C",36.7549450303173,-9.80134089721006
"CS(=O)C",-11.5136160249399,13.0285684317026
"CNC(=O)c1ccccc1",-8.63393245730124,-3.88199939965945
"O=CNNc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.1463406430217,28.5909147500807
"COCCOC",8.72223408926806,35.7632260202832
"Oc1cccc2c1ccc1c2c2c([nH]1)ccc1c2cccc1",20.5159245279727,-35.5866936189667
"COP(=O)(O)O",12.4373672225765,18.298286525554
"CCCCOC(=O)C",-16.542246478879,22.8209909936819
"ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl",-1.70679993317518,51.1795616697275
"[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)c2c(c1)CCCC2",27.5696702712767,-23.1962785021366
"OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F",-2.96847473522396,-7.06120618378419
"ClCc1ccc(cc1)OC",-24.3129568259005,-11.8363998806735
"ClC(C(=O)C(Cl)Cl)Cl",-10.9947211660652,30.755984098055
"O=C1Cc2cc3cc(ccc3cc2C(C1O)O)[N+](=O)[O-]",20.0067528698739,-16.0322878357587
"CC[C@H]1CO1",2.75653207422186,35.9585116697116
"Cc1nc2c(nc1C)c(C)c(c1c2nc(n1C)N)C",45.3178628838832,-5.83640966974012
"C=CN=Nc1ccccc1",-0.672782254481309,-25.4636245565625
"CN1C[C@@H](c2ccccc2)c2c(C1)c(N)ccc2",-1.81045144131698,-21.0172504558654
"CCOC(=O)c1cc2cc3CCCN4c3c(c2oc1=O)CCC4",-30.7828661578459,-27.3952653943757
"Oc1ccc(cc1)/C=C/C(=O)c1ccccc1",-19.9085822868953,-20.9992545927047
"O=C(NC(C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl",6.78251065888166,5.62858782170317
"Oc1ccc(c(c1)O)O",-22.0859624183508,-8.87812756561223
"CNC=O",15.2679354955297,10.0008585173346
"Fc1cccc2c1ccc1c2nccc1",18.5665425670307,-29.6233589375421
"OCC1OC(CC1O)n1cc(O)c(nc1=O)N",42.5996435402023,17.5490092344364
"O=c1oc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]",20.7584329317229,-21.8839184508671
"CC(C(=O)NCc1ccccc1)NCc1ccccc1",-9.40843503120832,11.0902358764093
"O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2",-18.6665475284978,-14.6125125735396
"[O-][N+](=O)c1ccc(c(c1)C)C",20.2866555795985,-10.8387865844956
"Cc1ccc2c(c1O)NC(O)C1N(C2=O)C=C(C1)/C=C/C(=O)N",-19.3707590803344,-4.52633822574102
"COC(=C1C(=NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)C)C)C)O",26.9893987626538,-8.28137864676148
"N#N=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)NS(=O)(=O)C)ccc(c1)N=N#N",32.090432130051,-33.9550319473628
"O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",10.217341932595,-13.8396388534716
"Oc1ccc2c(c1)c1ccccc1c1c2cc2ccccc2c1",-11.6778685095478,-27.8965321013168
"C1CCc2c(C1)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3",-19.1560768709213,-37.3652871740728
"OC(=O)C1OC(O/N=C(/c2ccccc2)\N)C(C(C1O)O)O",-29.8714574820191,-10.9139544929847
"CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C",-14.3003558421546,14.2305099865782
"O=Nc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-7.34676970807719,-31.6942114321109
"Clc1ccc(c(c1)C(=O)O)Cl",0.743334944900712,-5.47510041437542
"CCOC(=O)[C@@H](N[C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1",-13.4640619095774,17.2654071538543
"[O-][N+](=O)c1cccc2-c3c4c(-c12)cccc4ccc3",24.49174199044,-20.1878353009271
"ClCc1ccc(cc1)OC(=O)C",-8.72566346945545,-11.7032078052323
"Oc1[nH]cnc2-c1cnn2",47.9755979452635,10.6661085922588
"Nc1ccccc1O",2.07695921414657,-16.4879864033569
"O=NN1CCSCC1",21.7900847415311,27.5996657572814
"CC1(CO1)C=C",-6.03682777990462,28.2542982607715
"CNC1Cc2cccc3c2c(C1)ccc3",-20.9894667387642,-36.7294345673261
"Nc1ccc2c(c1)cc1c([n+]2C)cccc1",29.57800334647,-29.4611299164447
"Oc1cc2ccccc2c2c1c1ccccc1cc2",-13.4160133350847,-28.1551240860087
"C=CCn1cc2c3c1cccc3[C@H]1[C@@H](C2)N(C)CC(=C1)CO",27.430245700943,-0.453605379165704
"Nc1ncnc2c1ncn2Cc1ccccc1",47.3644312967246,13.2987796378194
"Nc1ccc(cc1)Cc1ccc(c(c1)Cc1ccc(cc1)N)N",-1.3126737781124,-18.4776222589306
"CC(CON=O)C",1.55433220589694,26.986719707925
"ClCCN(c1cc(ccc1C)C(P(=O)(O)O)(P(=O)(O)O)O)CCCl",-0.645232571376274,-20.5839026082187
"CCOC(/C=C(\CCC=C(C)C)/C)OCC",-9.70340389386918,47.2313344635892
"CCCc1ccc2c(c1)OCO2",-29.250808438844,-5.60287986543643
"OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O",13.1716113504074,-45.0373564782685
"CC[N+](=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N)CC",7.05385058033879,-33.1725477955171
"Nc1ccc(c2c1cccc2)N",6.74741256380348,-22.8980438429368
"Cl/C=C(/C(Cl)Cl)\Cl",-6.53018568170937,34.4486847120114
"CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C",4.82915424808725,1.7639440702455
"ClCCN(C(=O)NC(C(C(C(CO)O)O)O)C=O)N=O",22.8751704698733,12.4018561378054
"Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)O",-39.5459701569903,-10.2745312285318
"Oc1cccc(c1)O",-21.9159042154156,-8.77001245531435
"CC(=O)OCc1c2ccccc2cc2c1ccc1c2cccc1",-15.0388823250451,-45.3140951380526
"Cc1cc(cc(c1N)C)c1cc(C)c(c(c1)C)N",-4.49520316522387,-19.854520890818
"O=Cc1ccc2-c1cc(ccc2C)C(=C)C",-19.0366407224593,-29.0368105000183
"COc1ccc2c(c1)c1oc(=O)ccc1c(c2)[N+](=O)[O-]",20.8594628584386,-23.4930968019748
"OC1C=C2CC=C3C(C2(CC1O)C)CC(C1(C3CC=C1C(=O)C)C)O",-24.2090299047447,34.252044851919
"OC(=O)c1c(Cl)cccc1Cl",0.192493647663863,-5.05362261598171
"O=C(NC(C(=O)NCC(=O)O)CSC(=O)NC(C)(C)C)CCC(C(=O)O)N",5.11928916327405,13.6429877972284
"CC(=O)Nc1ccc(cc1)C(=O)O",-5.23917240975323,5.45927507044575
"[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",-9.22652090058317,21.2092562765027
"[O-][N+](=O)/C=C/c1ccco1",-10.8761929529096,15.6883057546298
"COC1=CC(=O)C=CC1=O",-9.4999605631405,38.6978481839877
"O=C(c1ccc(cc1)[N+](=O)[O-])OC[C@@H]1OC1",-12.7647350331302,5.57673715990653
"CN(c1ccc(cc1)N=Nc1ccccc1)OC(=O)C",-4.04737381852727,-25.4558940330513
"C/C=C/c1ccc(cc1OC)OC",-27.0916072333607,-11.3353987226018
"BrCC1=C(Cl)C(=O)OC1",-0.82874123033639,53.8351504337097
"[O-][N+](=O)c1ccc2c(c1)c(C)ccc2",23.1201078944612,-14.6342521553432
"ClCCN([P@]1(=O)OCC[C@H](N1)O)CCCl",17.0668346733703,32.7825305095302
"N#CC1(O)CCCCC1",-8.63777846683071,27.1975578105908
"ONC(=O)c1ccc(c(c1)O)O",-9.48058319754441,-4.2869173453588
"CC(CC1NC(=O)CNC1=O)C",3.288945505375,10.5749894545709
"c1ccc(cc1)/C=C/c1ccccc1",-9.5322370526444,-7.91029274545075
"[O-][N+](=Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",9.07715320642617,-19.4696515785896
"Nc1nc(nc2c1ncn2c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",49.5012180906831,14.5362642770941
"Brc1c(O)c(Br)c(c(c1Br)Br)Br",-12.16996453439,-18.6455867123059
"C[C@H](COC(C)(C)C)O",8.06082419466429,42.171748277699
"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",2.24782141149311,11.0801516183925
"O=NN1CCCCCCC1",24.3651126095601,27.5013161931898
"Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O",-21.9949290446703,-8.38391786849175
"O=C1NC(=O)NC(=O)C1(O)O",19.0268209023628,11.313242636086
"OC(=O)C(c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C",22.9261592779687,-41.4924479501038
"CC[C@H]([N+](=O)[O-])CO",25.4935273826984,37.6554447083977
"ClCCNc1ccc(cc1)CCCC(=O)O",4.04313258202695,6.27153182059236
"Cc1ccc(cc1)Cl",3.8932726576291,-4.78832309264335
"OC(COc1cccc2c1c(=O)cc(o2)C(=O)O)COc1cccc2c1c(=O)cc(o2)C(=O)O",-39.0556255705655,-23.1437320768294
"Fc1cc2cccnc2c2c1cccn2",18.5093087217282,-29.3653406696384
"Cc1cc(C)c2c(c1N)nsn2",12.354134163696,-20.8218027759989
"ONc1cccc(c1)c1ccccc1",-9.88256839204514,-23.8975225493309
"Nc1ccc2c(c1S(=O)(=O)O)cccc2",4.06690105311357,-37.1064772317471
"OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl",3.40604524543358,-7.35835081897182
"OC(=O)CCCc1c[nH]c2c1cccc2",17.2555127047293,-40.0000009741754
"C1C=Cc2c(C1)ccc1c2cc2c(n1)ccc1c2cccc1",20.4345114248032,-37.3894043995236
"Oc1cc2c3c4c1cccc4ccc3ccc2[N+](=O)[O-]",25.6794246634922,-21.5819857716462
"Clc1cc(Cl)c(c(c1)Cl)O",7.39907959208114,-1.04061221217679
"Cc1ccco1",-12.5065422172614,15.1845287555251
"C=CCNCC=C",-7.37193422345209,29.3892963119857
"[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O",15.9134987001021,-7.33307345240264
"OC1COC(C(C1O)O)Nc1ccc(cc1)C(=O)O",24.4188445477296,-4.76478195082175
"O=C1C=Cc2c(C31OC3(C)C(=O)C)cccc2",-11.514886653504,-6.98900460419762
"CCc1c2ccc3c(c2c(c2c1cccc2)CC)cccc3",-15.9342150315186,-39.2023913138055
"CC(=O)c1ccc[nH]1",9.3830784306419,-8.66891706570334
"COc1cc(N)c(cc1N)OC",0.255923633346853,-16.0338926418082
"c1ccc2c(c1)Sc1c(O2)cccc1",-19.1586843689656,-8.4835926398201
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)nc1ccccc1c4c1c(n3)cccc1",31.1651585976972,-21.7488121543313
"COc1cc2C(=O)c3cc(C)cc(c3C(=O)c2c(c1O)O)O",-39.4651808422497,-10.205393182645
"C=Cc1cccnc1",17.1933144895199,-0.290470300806581
"O=C(Cc1ccccc1)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C",1.99953070878322,8.68773481216867
"Nc1ccc2c3c1ccc1c3c(cc2)ccc1",6.67333423820448,-22.7117569279582
"CCCCCC[C@@H](C/C=C\CCCCCCCC(=O)O)O",-0.474910075630346,24.9897389832979
"OCCSN=O",11.0865792989001,33.3204877976906
"O=NN1CCNC1=O",22.3916314248865,11.3012819611692
"CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O",17.4071141098994,-45.5225452928812
"C/C=C/Cl",-7.90258031966608,33.3485458561022
"Nc1c(N=Nc2ccc(cc2)c2ccc(cc2)N=Nc2cc(c3c(c2N)cccc3)S(=O)(=O)O)cc(c2c1cccc2)S(=O)(=O)O",4.70635114183844,-40.5728180423404
"[O-][N+](=O)c1ccc(cc1)OC[C@@H]1OC1",-28.5344254037477,2.87581096753339
"c1ccc2c(c1)c1sc3c(c1cc2)cccc3",-6.77492458737833,-36.2928124278445
"[O-][N+](=O)c1cc(ccc1Nc1ccccc1O)[N+](=O)[O-]",15.0254859292692,-9.99490569269951
"c1cc2ccc3c4c2c(c1)ccc4ccc3[C@H]1OC1",-18.0834298019019,-41.0005425861694
"CC([N+](=O)[O-])C",25.6759922839639,37.8960921589788
"OCC(COP(=O)(O)O)O",7.00137177780544,41.1258082434771
"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",-16.4487699831007,4.15277384240911
"CCN(N=O)CC",22.7934882356539,26.8734344956074
"CC(=O)c1ccc(cc1)[N+](=O)[O-]",8.66321336960944,-12.3996204740254
"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",-30.1504547066779,-12.417494175281
"COC12OOC2(C)Oc2c1cccc2",-31.663309316365,-22.6874141006375
"COc1cc2c(CCNC(=O)C)c[nH]c2cc1O",-31.4617469662958,-17.2781996982793
"O=NN(C(=O)N)C[Si](C)(C)C",21.2510419061107,10.7911745548149
"BrCC(CBr)Cl",15.9947762591792,38.1178584916696
"Cc1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]",19.9146141538082,-10.9790705624084
"CC(OC(=O)C[C@](C(=O)O)(CC(=O)O)O)C",0.890740392916397,20.1542596964653
"OC[C@@H]([C@H]1OC(=C(C1=O)O)O)O",4.97395964819441,41.6541363234345
"O[C@@H]1[C@@H](O)C=C2c3c1cccc3-c1c2ccc2c1cccc2",0.0333338337328445,-49.7373601540255
"CN(CNc1nnc(o1)/C=C/c1ccc(o1)[N+](=O)[O-])C",34.2139203196431,28.9672589424447
"C1COC1=O",-14.978045957181,22.5378121998032
"NC(=O)c1ccccc1O",-8.703357206474,-4.65882371797056
"CC1CCN(CC1)N=O",24.3229805388193,27.1165484744166
"C[Si](c1ccc(cc1)[Si](CCCOCC1OC1)(C)C)(CCCOCC1OC1)C",5.0050145537268,36.0441256902323
"CC(OC[C@@H]1OC1)(C)C",3.08526529507241,38.8757301252837
"Clc1ccc(c(c1)Cl)C(=O)Cl",-0.223078958334735,-3.41982986247758
"Cc1ccc(c(c1)C)O",-20.242475233583,-5.45601468899614
"CC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",-5.88479719526374,1.15633092885924
"NCCCCCCCCCCC(=O)O",0.366898606976648,23.8337182602479
"NCCCl",15.2122261802454,32.6241715367031
"[O-][n+]1cccc2c1c(O)ccc2",21.4613400653561,-27.4422557604646
"CCCCc1ccc(cc1)/N=C\c1ccc(cc1)OC",-24.4828440134746,3.84567288293135
"Cn1cnc2c1c(=O)[nH]c(=O)n2C",41.9815857932475,12.8404050122322
"CC(CC(=O)Nc1ccc(cc1)O)O",-8.48477392419108,6.38913363653589
"OC(=O)c1ccc(cc1)[N+](=O)[O-]",11.1334014948646,-14.9185656132534
"OC(=O)C1(C)CCCC2(C1CCC13C2CCC(C3)(C(C1)C)O)C",-17.7725426628587,39.9614546468775
"O=C1CCCCC1=O",-10.2227865268341,43.5696615671032
"CCC/C=C/C=O",-2.37369865874608,45.562134580641
"[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",14.1278630925128,-27.502958672013
"OC(=O)C(CCl)Cl",6.35177996061292,24.274168521062
"C=CC=O",-3.67347783367807,45.5993456888755
"O=C(c1csc(c1)[N+](=O)[O-])Nc1ccccc1Br",29.8402669799451,-3.38589944320616
"CCCCCCCCCCCCCCCC(=O)OCC(C1OC(=C(C1=O)O)O)O",-15.7226171972878,25.080436066034
"OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I",22.7761577270742,42.2114119013835
"O=C1OCCN1P(=O)(N1CCOC1=O)Cl",17.602591632164,14.1685014954331
"ClC1=C(Cl)C(=O)OC1",-0.675999172564882,52.4958055016227
"Clc1cc2Oc3cc(ccc3Oc2cc1Cl)[N+](=O)[O-]",14.010102088576,-11.2330468112902
"NC(C(=O)O)CSC(C(C(F)F)(F)F)(F)F",6.80797814252128,18.0594050553209
"COP(=O)(O/C(=C\C(=O)O[C@H](c1ccccc1)C)/C)OC",10.8641832340667,8.36770523409719
"COC(=O)c1ccco1",-10.9816021290966,15.4563456904008
"OCc1ccc(cc1)O",-21.1666034140474,-7.31993402226916
"CCCC[C@H](COP(=O)(Oc1ccccc1)Oc1ccccc1)CC",-19.6527701531399,2.40527228761696
"c1ccc(nc1)c1cccc(n1)c1ccccn1",40.0278867752416,-11.8921180888097
"Nc1ccc(cc1)/C=C/c1cccc(c1)Cl",5.71915121841988,-9.08625720316628
"Clc1ccc(cc1)S(=O)(=O)C",-0.600465574004955,-8.73554080236779
"C[n+]1cccc(c1)OC(=O)N(C)C",17.1285615277343,3.07243232993923
"CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O",-23.0220279042094,-4.62649798331682
"c1ccc2c(c1)c1c(cn2)cnc2c1cccc2",19.5368040733143,-33.7346945036212
"C=CC#N",14.21732373746,20.8846762518724
"COC(=O)Nc1nc2c([nH]1)ccc(c2)O",38.2415317658171,0.629501624580868
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NO",46.0978507428167,16.2359668701371
"CCN(c1ccc(cc1)N=Nc1ccccc1)CC",3.22004538403814,-27.1992626459593
"CCOCCOC(=O)/C=C\c1ccc(cc1)OC",-27.3260340339415,8.32572983953093
"Nc1nc2c([nH]1)cccc2",43.0043745162451,-7.50938533304794
"OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N",17.1059855069637,-39.987635882614
"O=C(OC(C)(C)C)CN=N#N",0.819559419003084,17.5170711756442
"[O-][N+](=O)c1ccc2c(c1)nc1c(n2)cccc1",32.2254017053242,-18.1454957341499
"[O-][N+](=O)c1cccc(c1N)N",16.270245098895,-10.1775035447867
"CCN(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",-6.34123860464817,1.21296488257745
"OC[C@@H]1CO[C@H](O1)[C@@H](I)C",5.99627717051746,38.5194070293619
"Cc1cc([N+](=O)[O-])c(c2c1[nH]c1c2cccc1)C",27.148929777406,-36.6687319964531
"O=C1C2OC2C2c3c1c(O)ccc3C1c3c2ccc(c3C(=O)C2C1O2)O",-23.2046186888038,-19.7637690943742
"CCCCCCOC(=O)C(=C)C",4.85540930513818,50.396194753395
"CS(=O)(=O)OCCc1ccc(cc1)OCc1ccccc1",-17.5968022533893,-9.63587897855295
"O=CC1C(=CCC2C1(C)CCCC2(C)C)C=O",-17.1666914837563,42.1451534539991
"Nc1ccc(cc1)Br",2.55456272160947,-18.9078304842402
"[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O",13.3169960089712,-15.8795622584639
"Cc1ccc2c(c1)c(C)c1c(-c3ccccc3C(C1O)O)n2",21.8819440711486,-39.9119924924663
"Nc1cc2c(c3c1cccc3)ccc1c2cccc1",6.28952624162486,-22.2494130952352
"CCCCON(C(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)C",-21.4317407558422,7.84306816879857
"NC(C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",6.26810360325783,17.3060916424359
"Cc1ccccn1",13.4399738181257,-24.5505602057434
"Clc1ccc(c(c1)Cl)NS(=O)(=O)c1cccc2c1nccc2",14.215992764887,-27.5770478764629
"CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O",-15.6844328371229,24.573185616982
"Cn1c(N)nc2c1cc(cn2)c1ccccc1",47.1209242267058,-12.2400252104291
"Cc1ccc2c(c1)nc1c(c2)ccc2c1cccc2",22.2329361336286,-37.5402713324268
"CNCCCC(=O)O",0.940751920983934,23.0863168513891
"O=C/C=C\c1ccccc1",-9.93135974435435,-6.55689537157539
"ClC(Cl)(Cl)Cl",18.91430639338,15.856374903695
"OC/C=C/c1ccccc1",-9.77354426850918,-7.63464051665834
"O=C1CCCO1",-15.2798412509682,22.8976318193002
"Cc1ccc2c(c1C)c1ccccc1cc2",-18.9384715693184,-35.4126153899538
"OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C",-34.1072646260224,2.34842860814958
"Cc1cn(CC(CN=N#N)O)c(=O)nc1OC",41.8143818119276,14.6394194959739
"[O-][N+](=O)NC",27.2899319983235,22.3796066412476
"CC(=CCC1CCCC1=O)C",-9.58616409843797,46.4156700614212
"Fc1ccc2c(c1F)cccn2",19.3790508769171,-30.0023312910067
"Nc1cc(C(=O)O)c(c(c1)S(=O)(=O)O)O",4.8608478019742,-36.6518023345733
"CC(c1ccc(cc1)O)(c1ccc(cc1)O)C",-21.816929273966,-6.78795760866626
"Cc1c(C)c2ccccc2c2c1c(N)c1ccccc1n2",27.1234420629424,-33.7301571401123
"O=CC1C(=CCC2C1(C)C(OC(=O)C)CC1C2(C)CCC2C1(C)CCCC2(C)C)C=O",-17.2114368581444,42.0492060393658
"ClCCSCc1ccccc1",-12.4201256987754,-10.781927969425
"ONc1cc(C)cc(c1)C",-10.4733254317998,-22.0764984474273
"Fc1cnc2c(c1)c(N)ccc2",21.2695968356824,-30.4090483244766
"ClCCN(c1ccc(cc1)CCCNc1c2ccccc2nc2c1cccc2)CC",36.1485503870558,-23.5768728564305
"C1CNCCO1",10.4890704101424,31.7240709385417
"Cc1ccc(cc1)N=Nc1c(O)ccc2c1cccc2",-0.739615755533175,-41.4084789231024
"O=Nc1cc2c(c3c1cccc3)ccc1c2cccc1",-7.23465606732201,-31.4609599694036
"S=C=Nc1cccc2c1cccc2",-6.05520599972748,-31.8990636829536
"CNC(=O)Oc1cc2ccccc2c2c1cccc2",-15.6502289104155,-2.87076361302553
"Oc1cc2C[C@@]3([C@@H](c2cc1O)c1ccc(c(c1OC3)O)O)O",-22.2899838165478,-4.62921957690534
"c1ccc2c(c1)cc1c(c2)c2ccccc2c2c1cccc2",-8.90236531512492,-35.4557866855352
"Clc1ccc(c(c1)Cl)S(=O)(=O)n1ncc(c(c1=O)Cl)Cl",1.67563624354779,0.0568493788823156
"OC(COc1ccc(cc1)NC(=O)C)CNC(C)C",-34.0793801367489,4.30863797361099
"O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C",5.46714683936077,49.7565458563685
"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",-24.1941855472458,29.5960515733857
"CO/C(=C\C(=O)O)/C(=O)C(=C)C",-7.93643875942028,39.5098163422097
"CO/C(=C\C(=O)O)/C(=O)C(=C)C",-7.93532619810274,39.5124278152532
"O=C1CCc2c1c1c(cc2)ccc2c1cccc2",-28.8211300790712,-39.1406072553414
"CCCCOCCCC",5.11093703893993,33.6613914281666
"CCNC(=N)N([N+](=O)[O-])N=O",26.8140598927651,23.1711895723643
"CNc1ccc2c(c1C)nc(cn2)c1ccccc1",46.7200391886121,-2.94863441017008
"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",5.07019705340615,33.416468579799
"Cn1cnc2c1c(=O)n(C)c(=O)n2C",42.1117637134176,12.8206383843058
"CN1CCc2c3C1C(O)c1ccccc1-c3c1c(c2)OCO1",-34.6028872480835,-4.81223969547877
"CC(=C)C",-11.1503311403109,49.0584079412748
"O=c1cc(C)c2c(o1)c1OC3(C(c1cc2)(C)OO3)C",-31.8626397435101,-24.4050598779011
"O=Cc1ccc(cc1)Cl",1.29895622008622,-3.65425892387244
"CCCC(=O)OCc1ccc(cc1)[N+](=O)[O-]",24.1175377634994,-8.31359311270445
"O=C(C(Br)C)NC(C)(C)C",-6.75654333051025,11.4572707586403
"OC1CCC2(C(=CCC3C2CCC2(C3CC3C2C(C)C2N3CC(CC2)C)C)C1)C",-19.8225222986924,37.1600873748894
"Oc1cccc2c1ccc1c2c2c([nH]1)cc(c1c2cccc1)[N+](=O)[O-]",23.6517500357618,-23.7265053705274
"OC1C=Cc2c(C1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2",0.47769073918339,-51.5911626271493
"Oc1cc2ccc3c4c2c(c1)ccc4cc1c3cccc1",-11.8411127967056,-28.2979398348862
"Oc1c2-c3ccccc3-c3c2c2c4c1cccc4ccc2cc3",-13.2845984260228,-29.5589197756553
"NNC(=O)c1[nH]c2c(c1N)cccc2",26.3047085123141,-32.6772940355528
"CCN(CCNc1ccc2c3c1c(=O)c1cc(O)ccc1n3cn2)CC",-9.5723477187136,-30.2871761611936
"C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C",18.0508498079679,51.2461327605794
"CCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1[N+](=O)[O-])[N+](=O)[O-])CC",11.8529872211791,-17.7089426329195
"CC(=O)OCC12CCC(=CC1OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C",-23.2748521820429,26.5891220053965
"CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC",5.76567320342601,-15.964096854597
"CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC",-33.2409130403664,-26.1136589007954
"Clc1cc(Cl)c(cc1Cl)Cl",6.30873437178627,-3.02440536502729
"Nc1ccc2c(c1)[nH]c1c2cccc1",28.0932126084827,-31.4796468394799
"N[C@@H](c1ccccc1)C(=O)N[C@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C",1.91743484828943,8.68591396703237
"[O-][N+](=O)c1ccc2c(c1)ccc1c2cc2ccc3c(c2c1)cccc3",21.9518677464335,-16.4656821767689
"CC(=C)C1CO1",-11.1968543835428,49.1470461999789
"CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F",29.1890990115683,13.1377723127621
"O=C1c2ccccc2-c2c1c1ccccc1cc2",-26.5130205525664,-24.1321838971815
"C[C@]12CC[C@H](CC1)C(O2)(C)C",-13.7358726597727,33.5621123723097
"CCN(C(=S)SSC(=S)N(CC)CC)CC",12.2397930322766,10.4374059221391
"CN1C(=O)CN=C(c2c1ccc(c2)[N+](=O)[O-])c1ccccc1F",7.54560418758617,-10.687451068145
"BrCC(=O)c1oc(c(c1Cl)Cl)[N+](=O)[O-]",31.7689346426907,25.9750684967816
"Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O",-34.8277338858841,-25.1040654081688
"CN(c1[nH]cnc2-c1ncn2)C",48.0810544244733,12.1228707965415
"ClC(C(C(F)(F)F)(F)F)Cl",14.1834879081488,25.7015051398827
"O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CCCCCC1",34.1047918831843,1.74432122379262
"Nc1cccc2c1nc1cccc(c1n2)N",38.4010002956269,-10.9052321979182
"ClCCN(C(=O)NCc1cnc(nc1N)C)N=O",23.387558491259,11.2721565751003
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1",-4.04251665030928,1.81984346622423
"C1=C[C@H]2[C@@H](C1)[C@@H]1C=C[C@H]2C1",-5.43741522792317,29.3423051160158
"COCCOCCOCCOC",8.87940429624344,35.5957536876237
"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",-19.4396858145057,37.6675805580148
"COC(=O)C(CSCCCl)N",8.02102618519324,17.3581438360404
"c1ccc(cc1)N=Nc1ccccc1",-0.659379842115925,-25.3397727360402
"Nc1ccccc1Cl",4.66576629716444,-8.31339010765901
"ClCCOP(=O)(OCCCl)OCCCl",14.1867915989926,37.0805610356579
"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",-19.5748517162299,41.5923334454111
"CCC1=C(CC2NCCc3c2cc(OC)c(c3)OC)CC2N(C1)CCc1c2cc(c(c1)OC)OC",-32.3975308372724,-5.69791846057206
"Clc1ccc2c(c1)c1ccccc1o2",7.56822317494924,-30.6122701871429
"OC(=O)COc1ccc(cc1Cl)Cl",6.83087097385655,3.63097698993747
"CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2",28.9274124071857,13.105726359599
"CCCCCCCCOc1ccc(cc1)C(=O)O",-24.3717445618018,5.25017708625575
"ClCCl",18.8272681510522,21.7723570074541
"Cc1cccc2c1-c1cc3ccccc3cc1C1C2N1",-23.5135431677506,-35.4406004667383
"N#CCc1cn(c2c1cccc2)N=O",16.7505627831867,-42.3307479292346
"CC(CC(=O)C)C",-12.2455564083522,30.0134322032908
"OC(=O)COc1ccc(cc1)Cl",6.18230932862918,3.47952479503979
"COc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)OC)c1ccc(cc1)OC",-26.5976693489872,-14.9177214456931
"ClC(=O)c1ccc(cc1)C(=O)Cl",-6.25836407105208,-7.85284606460627
"CCCCCCCCC(=O)OCC=C",-17.0404248259087,24.3323975996732
"Clc1cccc(c1)C(=O)/N=c/1\sn(c2c1cc(cc2)[N+](=O)[O-])C(=O)c1cccc(c1)Cl",42.1648671390862,-30.8090208938363
"OC(=O)c1cccc(c1N)O",-4.01414248762739,-11.4847526950236
"ClC1c2cc3ccccc3c3c2c2c1cccc2cc3",-18.2273205022748,-38.476574668446
"COC(=O)c1nc(c2ccc3c(n2)C(=O)C=CC3=O)c2c(c1)c1ccccc1[nH]2",27.4651868707232,-41.2019654258476
"c1ccc2c(c1)ccc1c2cccn1",19.0962478889445,-31.5665651522415
"ClCCN(CCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl)CC",39.1533677317131,-24.2698263412804
"C[C@H](C[N+](NC(=O)C(=C)C)(C)C)O",6.65998556766879,46.4189670641145
"ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl",13.3553403716033,38.1543534995075
"COc1cc2cccnc2c(c1)[N+](=O)[O-]",19.0119620694285,-26.7609105241203
"[O-][N+](=O)C(CC)CCOCN1C=CN(C1/C=N/O)C",24.49998146066,35.5318282365799
"CN(CCN(c1ccccn1)Cc1cscc1)C",10.5355929190148,-25.490215181843
"CCOC(=O)C(=O)C",6.7854348776175,52.5224625858195
"Clc1ccc(cc1)Br",3.75433150038912,-3.16129200522246
"CCC(=O)C",-11.5507750532802,29.6007325655997
"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",-47.5766502789728,-3.57575432442708
"O=C1CCc2c(O1)cccc2",-19.3982828889286,-6.64694632381464
"N#C/C=C\C#N",14.229100094206,20.8706551053944
"Brc1ccc(cc1)C(=O)C1OC1c1ccccc1",-21.3413204306644,-14.7987613300811
"OC[C@@H](CI)O",7.76906242318797,40.0726925604016
"CCCCC[C@H](OC(=O)c1cccc(c1)C(=O)O[C@@H](CCCCC)CC)CC",-14.4890981786346,5.01704068611294
"COC(=O)[C@@]1(O[C@@]1(C)[C@@H](C(C)C)O)C(=O)N",-19.8857805976932,16.7761598125916
"Cc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",14.2228944076237,-27.5975459058967
"c1ccc2c(c1)Oc1c(O2)cccc1",-19.1685345202054,-8.39495551212482
"[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",17.0556899675267,-11.3022605577987
"Cc1cccc2c1ccc1c2cccc1",-17.9021606335143,-34.9253313586419
"Cc1ccc(c(c1)C)N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O",2.24854309163519,-40.2444527002453
"OOCc1cn(C2CC(C(O2)CO)O)c(=O)[nH]c1=O",41.1940614955966,17.5922526135934
"OCc1c2cc(C)ccc2nc2c1ccc1c2cccc1",22.4018586964415,-38.6038438157972
"OC(=O)c1ccccc1N",-3.01568832885331,-11.5771271029093
"OCC(=O)C1(O)CC(OC2CC(N)CC(O2)C)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC",-47.0138153201481,-6.16222454912059
"[O-][N+](=O)c1cccc(c1O)N",15.1904047623017,-8.42768886133032
"COc1c(O)cc2c3c1-c1ccccc1CC3N(CC2)C",-34.3055572772405,-4.99197060187839
"CC1(C)C2CC3C(C1C2)(C)O3",-14.3035285102797,35.7142842937366
"[O-][N+](=O)c1ccc2c(c1)n(C)c1c2cccc1",31.6120429223122,-20.6565536187888
"CC(=O)Nc1ccc2c(c1)cccn2",15.3214029091881,-32.8661078792544
"Oc1cccc2c1C(=O)c1cccc(c1C2=O)O",-40.6442223023008,-12.3038378041845
"OC(=O)C1CC(N(C1(C)C)O)(C)C",-1.14868879122663,19.3577815418621
"OCCN(c1ccc(cc1)N=Nc1ccc(nc1)N(CCO)CCO)CCO",1.53683586967093,-26.9437712988824
"CCCCCN(CCCCC)CCCCC",4.66858914801176,27.5444809222214
"COc1cc(OC)c2c(c1)OC1C2C2OC2O1",-42.3809776594346,-23.3501014344464
"Clc1nncc2c1nccc2",33.2513551036452,-12.9590539785036
"CC(CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C)C",-14.8263717655564,4.63406422942744
"Cc1cccc(c1)C",-13.4902201064762,-14.144633197069
"O[C@@H](COc1cccc2c1cccc2)CNC(C)C",-32.9661088078837,3.92628782270441
"OCc1ccc2c(c1)nc1c(c2CO)ccc2c1cccc2",22.3551380678085,-38.7709043871099
"Clc1ccc(c(c1)[N+](=O)[O-])N",12.1630401471891,-7.2463831845435
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCCC",33.8280614970151,30.2120888195647
"BrCc1ccc(cc1)CBr",-11.4097987074605,-13.9708176133055
"O=CNc1ccc(cc1)Oc1ccc(cc1Cl)Cl",9.69443266544756,-0.861774766896075
"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",-24.881066327474,39.2844266174251
"Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(O)nc2c1cccc2",39.8860272331536,-6.29218381896387
"Clc1nncc2c1cncc2",31.5093660987937,-12.4021044950812
"Sc1ccccc1",4.86887249867813,-17.46346894518
"Clc1cccnc1",13.4304167327298,-0.689095203625527
"Clc1ccc(cc1)SCc1ccc(cc1)Cl",4.25780285703753,-3.95964714524253
"C/C(=N/O)/C(=O)C",-8.94389966354287,42.5282418966207
"BrCBr",15.982513982306,16.5127038346447
"NCCCN(CC)CC",8.73831686533906,28.663793324571
"N#C/C(=C\C(C(C(c1ccc(cc1)F)C#N)c1ccccc1)C)/c1ccc(cc1)F",-2.59209227912131,-3.38695932308547
"COc1c(Cl)c(Cl)c(c(c1Cl)Cl)[N+](=O)[O-]",11.990260127081,-4.63537209330279
"O=C1C=C(N2CC2)C(=O)c2c1[nH]c(C)c1-c2nc2c1cccc2",26.989412761473,-41.6995587904915
"CC(C(CBr)Br)Cl",17.0975916855401,40.2956426737382
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O",15.3052354316733,-7.79626485910802
"CN(c1nc(nc(n1)N(C)C)N(C)C)C",43.8749192253566,5.31244372017258
"C1CCCCC1",-0.757713297996849,34.8066212069564
"OCC(C(C(C1SCCN1N=O)O)O)O",20.0853186047665,28.9088931013725
"CN(CCO[C@](c1ccccn1)(c1ccccc1)C)C",12.6461090844248,-23.7033203899302
"c1ccc2-c3cc4c(nc3C3C(c2c1)O3)ccc1c4cccc1",-21.1029401014056,-42.8030899949207
"Cc1ccc(cc1)N=NN(C)C",-0.618721799862405,-11.7518158912925
"C=C[C@@](OC(=O)c1ccccc1N)(CCC=C(C)C)C",-12.502140391144,3.66702368420056
"Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]",25.6199299355473,-21.5900118380713
"O=NN(Cc1cccc(c1)C#N)C",-12.4809303254973,-4.30958950223229
"c1nccs1",34.6075320611194,-1.80811713438329
"Cc1cc2cccc3-c4c(-c(c1)c23)cc1ccccc1c4",-14.9468561776896,-34.1794691288457
"Clc1ccncc1",14.4829949732933,-0.568307194404876
"C[C@H](COC[C@H](O)C)O",8.17901234719949,42.2034590762835
"CC(=O)Nc1ccc2-c3c(Cc2c1OC(=O)c1ccccc1)cccc3",-7.05801345382335,1.47301552441871
"O=C1CCc2c1c(C)c(C)c1c2ccc2c1cccc2",-29.069129799653,-38.3119409383616
"NC[C@H](N)C",8.53720605595561,26.6524721087086
"CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O",6.31105100046965,3.9227196012211
"OC1C=Cc2c(C1O)c(Br)c1c(c2)c2ccccc2cc1",1.26844043336591,-52.7708447742627
"OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N",28.8228716660803,3.92838697650301
"Oc1cccc2c1c1cc3ccccc3cc1c1c2cccc1",-13.964742001139,-28.238399117708
"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",-31.5146431022305,12.6027242882933
"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",0.98408329642139,-34.5817559012553
"Fc1cccc2c1cccn2",19.3220968117225,-30.25706336464
"Clc1ccc(c(c1)N)C",4.70443126488448,-6.85341277039715
"O1CCOCCOCCOCCOCCOCCOCC1",9.37150176686964,34.8536986905102
"OC(COc1ccccc1C1CCCC1)CNC(C)(C)C",-34.1315139922016,2.31660933906632
"S1CC1",9.4996383106162,18.7697662971839
"C1OC(=O)C=C1",3.30955200987728,54.7481278192052
"O=NN(C1OCC(C(C1O)O)O)CCc1c[nH]c2c1cccc2",17.9046749604124,-39.9570711732977
"NNC(=O)CN(c1ccc2c(c1)cccc2)C",5.50725718388155,-24.5716755614859
"COc1nsc2c1ccc(c2)[N+](=O)[O-]",15.5954126280478,-20.1961909896161
"CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)C(C)C",-26.0826824372743,1.18616824550695
"[O-][N+](=Nc1ccc2-c3c(Cc2c1)cccc3)c1ccc2-c3c(Cc2c1)cccc3",-7.78783219195005,-21.6039200892671
"CCC(=O)C(=O)C",-9.84908987740488,43.3789982586613
"CCCCC#N",-7.14404017909721,26.2139110521343
"ON(c1ccc(cc1)Br)C(=O)C",-1.50868197941367,3.59481103676699
"ONc1c(C)cccc1C",-10.8027041830326,-21.9596951355323
"Cc1cc(O)c(c(=O)o1)C(=O)C",-31.5141718133495,-10.8770134597603
"c1ccc2-c3c([C@H]4[C@@H](c2c1)O4)ccc1c3cccc1",-22.5239450010602,-41.7715911464986
"CC(C[C@H](Nc1ccc(cc1)Nc1ccccc1)C)C",2.28811119919826,-23.2430612370617
"BrCc1c2ccc3c(c2cc2c1cccc2)cccc3",-13.8257861323592,-37.9077650402388
"C1Cc2c(C1)c1ccc3c(c1cc2)cccc3",-18.9672422723876,-36.9801002350899
"CC(C1CCC2(CC1)OC2)(C)C",-14.0542668297769,36.2262420383697
"[O-][N+](=O)c1ccc2c(c1)cccc2C",23.1197465707722,-14.6334832619671
"COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC",-30.9257764894109,-7.06957826232118
"CCC(COC(=O)c1ccccc1C(=O)O)CCC(O)C",-14.9807496419121,6.44841456766869
"CC1c2ccccc2-c2c1cc(C)c(c2)C",-19.5030147044773,-31.1283469163601
"Cc1c2ccccc2c(c2c1cccc2)C",-15.4803943958438,-37.6372281275379
"OC(=O)Cc1c[nH]c2c1cc(O)cc2",16.7319707940329,-39.6114214996203
"N#CSCSC#N",6.24831993647494,33.180744118137
"Nc1nc(C)c2c(c1C)[nH]c1c2cccc1",26.2083945114916,-39.7139053368545
"[O-][N+](=O)c1cccc2c1nc1cccc(c1n2)[N+](=O)[O-]",32.3537731968812,-18.4280876180666
"[N-]=[N+]=NC[C@H](Cn1cnc2c1ncnc2N)O",45.701202890888,13.340033881801
"COc1ccc(cc1)/C=C/c1ccc(cc1)N",-0.300461456407654,-14.4166424420036
"OC1C(O)C(OC(C1O)C(=O)O)Oc1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1",-13.0018671496196,-31.479524792073
"Oc1ccc2c(c1)c1c(cc2)[nH]c2c1c1ccccc1c(c2)[N+](=O)[O-]",23.6372078982912,-23.7379170025182
"O=C(c1ccccc1)ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1",-14.8990705999229,2.28442149083133
"O=C1c2ccccc2-c2c3c1nccc3cc1c2OCO1",-30.8882766995065,-15.3159550433341
"BrCC#C",-8.3159757859992,24.1176460538506
"Cc1ccncc1",15.4639802491284,-0.154037798777258
"NCCC(N)C",8.29688202519298,26.539250324039
"CCCC(C(=O)O)CCC",2.07493856602587,24.8802021586022
"CC(=O)Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",26.4247886813422,-20.5257457688455
"CCSCCOP(=S)(OC)OC",11.739198686,16.7552582826502
"CC(COS(=O)(=O)c1ccccc1)C",-15.6281124487572,-21.0478211207417
"N#N=NCCC(c1ccccc1)c1ccccc1",-13.6502319328322,-8.34170486557161
"[O-][N+](=O)c1ccc2c(c1)cccc2",21.6999007086969,-16.0607964192601
"CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C",29.8359485833001,14.0793622917323
"CCNC(=S)NCC",23.3075823920621,15.2023289913499
"CCCC[C@H](CO)CC",2.63102015206289,32.3750842681945
"Oc1ccc(cc1)OP1(Oc2ccc(cc2)O)NP(Oc2ccc(cc2)O)(Oc2ccc(cc2)O)NP(N1)(Oc1ccc(cc1)O)Oc1ccc(cc1)O",-21.9571914465143,-8.46105285087977
"ClCCNC(=O)Sc1[nH]cnc2-c1ncn2",49.0620936577811,11.1897682441309
"CCCCCCCCCCCCC=C",-1.36747508909605,28.1891571944711
"N#CC(=C1C=C(/C=C/c2ccc(cc2)N(C)C)OC(=C1)C)C#N",-3.92687140940214,-27.7685521851553
"O=C(c1[nH]c2c(c1N)cccc2)N/N=C/c1ccccc1",26.2786871221616,-32.6859714497653
"CCOC1=CC(c2ccccc2)(c2ccccc2)N(c2c1cccc2)O",-22.3698767036533,-17.475345409955
"CN(CCCNc1c2ccccc2nc2c1c(ccc2C)[N+](=O)[O-])C",35.2199316149765,-25.2028596426208
"[O-][N+](=O)c1cccc2c1[nH]c1c2cccc1",31.5428392164652,-22.1144702428611
"CCON(C(=O)c1ccccc1)OC(=O)C",-20.9952542660096,7.56956534713894
"Nc1cccc2c1cc1ccccc1n2",28.2765842745697,-31.6561131557333
"O=c1oc2cccc3c2c2c1cc1ccccc1c2cc3",-11.2169076478701,-37.4425965245242
"Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br",-12.2381312536798,-20.1888015424425
"O=Cc1ccccc1",-7.91046041272001,-9.92069607508715
"CCCCCCCCCCCC=C",-1.36743350674459,28.1892731183023
"CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O",9.65346315324246,42.9830584899933
"CC(c1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)O)N)C",-16.4606229365384,-30.0701361600185
"CC(=O)OCc1ccccc1",-22.524367923042,16.5720227458439
"OCCNc1ccc(cc1)N=Nc1ccc(cc1)NCCO",0.857978800094356,-26.075316212178
"COc1ccc(cc1)N=Nc1ccc(cc1)N(C)C",-0.31276535506081,-29.0983409599388
"COC(=O)c1ccccc1C(=O)OC",-13.1621498852398,1.76873231568104
"BrCc1cccc(c1)CBr",-11.4639265919535,-13.8375879188137
"c1ccc(cc1)[Se][Se]c1ccccc1",-6.49667975888984,-34.5737978348531
"Clc1cccc(c1O)Cl",6.78265170118773,-1.60506264838155
"Cc1cc2cc3ccccc3cc2c2c1cccc2",-16.7233233247541,-35.2581299456108
"ClC(C(=O)N1CCN(C1=O)c1ncc(s1)[N+](=O)[O-])Cl",32.8548069895084,-0.870554781561989
"OC(CO)CN=N#N",8.93012236529841,38.7977575413205
"Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C",19.084858028022,-7.74227012732711
"CCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-16.1612913746757,-39.487409123885
"O=C1CCc2c1cc(c1c2ccc2c1cccc2)C(F)(F)F",-29.1794709197792,-38.0471885466502
"O=C1NC(=O)[C@@H]2[C@H]1CC=CC2",-5.39799426520403,14.1545683287894
"CN1CCC[C@@H]1c1cccnc1",16.0526523432968,0.777560655484007
"Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O",-37.1514748462683,-24.8655215320131
"NC(=S)c1c(Cl)cccc1Cl",0.37509025443269,-3.99240600333327
"CC(=O)N(c1snc2c1cccc2)C",57.8582416763706,4.00376610539883
"c1ccc(cc1)/C=N/c1snc2c1cccc2",54.2562415103351,-0.360429251756359
"c1cc(OCC2CO2)c2c(c1)cns2",-30.3786587847985,1.74044467468649
"OCNC(=O)NCO",17.5319906949676,9.45584601886164
"OC1C(O)C(O)COC1N(c1ccc(cc1)C)N=O",24.3087693778666,-4.37256385652495
"CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",17.2980933474541,-10.9578029303416
"CCNCC",9.37311014036405,28.1060964074733
"C1O[C@H]1C=O",-4.50751982165345,33.4477755650109
"COc1cc(ccc1NC(=O)C)NC(=O)C",-4.74937568655781,3.97760248383894
"CC(c1ccc(cc1)OC[C@@H]1OC1)(c1ccc(cc1)OC[C@@H]1OC1)C",-29.0469762064123,3.36126420052156
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)cc1ccccc1c4ccc3",22.2313938344458,-16.5071546101467
"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",-39.9769084663037,-5.91303198119634
"CC1(CO1)C1CO1",2.95934643628324,38.5737565868643
"ClCc1ccc(cc1)C",-9.95286660168957,-12.0798423211612
"COC1=CC(=O)C=C/C/1=N\c1c2ccccc2nc2c1cccc2",29.5699997955821,-8.77045045447919
"CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C",-18.088980403913,57.6053787555722
"CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C",-9.91714485719032,-15.6730471349696
"OC[C@@H](CBr)Br",16.7218530985515,41.0168665047026
"Nc1ccc(c(c1)O)[N+](=O)[O-]",14.5315889888243,-9.00243252296348
"ClCc1ccc2c3c1-c1ccccc1-c3ccc2",-11.184529071017,-40.7704257024684
"Oc1ccc(cc1)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O",5.32348135265488,-42.8627572867793
"Nc1ccc2c(c1)nc1c(n2)cccc1",38.2434329083404,-10.4416864967202
"O[C@H](C(=O)c1ccccc1)c1ccccc1",-19.9383327036469,-14.4508293045754
"OCCOC(=O)C=C",5.01673554319397,54.4474338985318
"CC(=O)CCC(=O)C",-11.4835886893179,29.6281010088027
"[O-][N+](=O)c1cccc2c1cccc2C",24.1558503913478,-15.2745344789968
"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",-19.334146785087,38.9075693742916
"O=NN(Cc1ccccc1)Cc1ccccc1",-12.5204640781758,-4.33902456424206
"COc1ccc(cc1N)NOS(=O)(=O)O",2.44234916381255,-13.3975896048196
"O1CCN(CC1)Sc1nc2c(s1)cccc2",37.1347142040967,-5.74256610250838
"CC[C@]1(OCCc2c1n(C)c1c2cccc1)CC(=O)O",17.4426506572393,-45.5425454512311
"NC(C(S)(C)C)C(=O)O",5.19928391504144,17.7014757028804
"O[C@@H](COc1cccc2c1OC[C@H](C2)O[N+](=O)[O-])CNC(C)C",-33.3321988622004,3.7742642304562
"O=C1CCCCC1",-11.3356976939486,28.3190871958687
"ClCCNC(=O)N(CCCl)N=O",22.8959358312031,11.4047263152539
"c1ccc2-c3ncsc3CCc2n1",13.6900318268817,-30.3770587357022
"COC(=O)/C(=C(/c1ccc(cc1Cl)Cl)\OP(=O)(OC)OC)/Br",10.7829145056706,6.91656822091924
"O=C(c1ccccc1)Nc1ccc2-c3c(Cc2c1)cccc3",-6.41720921184057,0.113173935797156
"CC(c1ccccc1)Cl",-11.0142610866237,-11.7625637081516
"CN(CCNC(=O)c1cccc2c1Nc1ccccc1O2)C",9.73643711227336,-33.5470138762458
"N1CCc2c(C1)cccc2",-14.0889293153304,-10.380027255919
"CCCCc1cc(C)cc(c1O)CCCC",-20.6778113107407,-0.952577038625279
"C1CCC2C(C1)c1ccccc1CC2",-23.7500995129285,1.14442011462226
"CC(CC1NC(=O)C(C)N(C)C(=O)CNC(=O)/C(=C\c2ccccc2)/N(C1=O)C)C",3.06048424889102,10.5285540746953
"COC(=O)C(NC(=O)C)CSCC(Br)C",-17.5379240768345,15.858781518681
"OCCN(c1ccc(c(c1)C)N=Nc1cccnc1)CCO",1.49041954541963,-27.0575938374997
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2N)C",10.7067367708973,-33.8150500035842
"ONc1ccc(c(c1)[N+](=O)[O-])C",18.9951899265805,-11.5754314673916
"COc1cc(C=C)ccc1O",-26.9825675878753,-9.9419694277235
"CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O",-20.0379629698195,-46.4440455081345
"CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC",-15.4860595297235,6.16960284162733
"COP(=O)(OC)O",12.4366670572553,18.2983874568457
"[O-][N+](=O)c1ccccc1C(=O)C",8.55928740830891,-12.4895543786167
"Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C",4.06827833700989,-33.4379513895849
"OC(c1c(C)cccc1[N+](=O)[O-])O",21.0516357887747,-9.45118930029393
"Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1",7.19963136217646,-10.266337809233
"Oc1[nH]nc2c1cccc2",42.0555048949811,-13.2576600779123
"CN1CCNCC1",13.162219698456,30.1162837768317
"O=c1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c(=O)n1c3nc2c1cccc2",42.4226358702056,-13.1958595121206
"c1ccc2c(c1)ccc1c2ccc2c1ccnc2",17.4946365911866,-36.2711839959245
"[O-][N+](=O)c1cc(cc(c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",17.1307117418162,-10.9992056991611
"Cc1ccc2c(c1)cccc2",-15.5047288566575,-33.4329835859345
"[O-][N+](=O)c1ccc2-c3ccccc3CCc2c1",24.0778328217236,-12.7017334986503
"CCCCCCCCCCCCCC(=O)ON(c1ccc2-c3c(Cc2c1)cccc3)C(=O)C",-5.85404083989508,0.99705119355883
"CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1",-14.8027860682904,4.74034056400852
"OCN=N",6.41702610302961,30.8747143238151
"CN(C)C",13.5594738530756,30.3868109427361
"NC1CCCCC1",-1.20072375365475,33.5240781162217
"CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl",-14.6736863664145,-12.9745953605285
"CCN(C(=S)SSCC(C(=O)O)NC(=O)C)CC",6.67296908508441,11.1533484875949
"COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC",-31.5580569542624,-7.57417414277996
"O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccc3c(c1C2=O)[nH]c1c3cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1",-38.3126560923774,-16.7931914468467
"C(C1OC1)CC1OC1",2.71203947926879,36.3567769798463
"CCCCCN(CCCCO)N=O",24.2208909881821,28.6744267476255
"CC(=O)Nc1ccc(cc1)[N+](=O)[O-]",-4.12480132780053,3.67563695297866
"Clc1ccc2c(c1)cc1c(c2)cccc1",5.7171696208861,-5.79411603503291
"[O-][N+](=O)[CH-]CCCC",-4.59835262620669,25.2885747991935
"Cc1cc2c(nc1N)[nH]c1c2cccc1",24.6740247467332,-33.8416196416848
"COc1ccc(cc1)CN(c1ncccn1)CCN(C)C",9.49430990742226,-25.9909479097835
"CC(C(=O)N)Br",-6.17694910907774,11.6169296176557
"Nc1cc2ccc3c4c2c(c1)ccc4ccc3",5.24839171178788,-21.2178626640709
"NC(=N)N",25.3521197101443,21.8461070697549
"OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2[N+](=O)[O-]",-0.447560064703576,-53.2754044149716
"NC(=O)CI",-4.61678448733181,12.0587185619402
"Nc1cc(N)c(c(c1)[N+](=O)[O-])C",19.0488219037938,-7.7603345351741
"CC(CNC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",33.8407502290244,30.0547063065825
"CCCn1cc2c3c1cccc3C1C(C2)N(C#N)CC(C1)C",27.1362851172274,0.642117066012529
"O=Nc1cccc(c1)C",-6.34782896389954,-28.7302115570661
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1",38.228833126757,0.641536716162569
"OCC1=C[C@@H]2CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C",-16.9592662524202,44.7445899045808
"OC(=O)c1occ(c1c1ccccc1)c1ccccc1",-4.70064289993807,-35.9219401309773
"O=C(c1ccccc1)Nc1snc2c1cccc2",57.1755284072307,3.99510680762026
"[O-][N+](=O)c1ccc(cc1)Oc1ccccc1",14.4885018473666,-11.6102819922243
"CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl",7.4697855375905,2.40328505159363
"O=C(OC(C)(C)C)Sc1nc(C)cc(n1)C",46.3832568084542,3.57597789178615
"Fc1ccc(c2c1ccc1c2nccc1)F",18.6465236641008,-29.4655058340946
"CCOC(=O)CBr",-15.2813448696272,19.7957959368926
"Cc1ccc(cc1)O",-21.0616336617537,-5.58031145243761
"COc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",12.8018819604252,-9.777100618753
"Cc1cccc2c1c1cc3ccccc3cc1cc2",-17.6957761685603,-35.7053206806828
"[O-][N+](=O)c1cc(ccc1n1cnc2c1ncnc2N)[N+](=O)[O-]",49.5861079189056,14.148465693235
"Cc1c2ccccc2c(c2c1cccc2)[C@@H]1CO1",-17.5334306636057,-40.8483254264594
"CN(c1ccc(cc1)N)C",-2.65628128627662,-27.5505281701562
"N1[C@@H]([C@H]1c1ccccc1)c1ccccc1",-25.0302869916722,-34.8552971059414
"COc1ccc(c2c1nc1ccccc1c2NCCCN(C)C)[N+](=O)[O-]",35.2891507126882,-25.1919127610951
"[O-][N+](=O)c1c(N)ccc2c1c1ccccc1[nH]2",31.6235963207087,-22.5346856709592
"CCCCN(CCO)N=O",24.3835620389646,28.5483497013869
"O=CC=O",-4.03254295281136,45.1505934550064
"O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1",-22.1842172194004,-25.2888347455738
"OC(=O)C(=O)O",-5.99140759749027,40.0597280239165
"CC[C@H](Nc1ccc(cc1)N[C@@H](CC)C)C",2.13914809454488,-23.3105059089306
"O=C1CCc2c1cc(C)c1c2ccc2c1cccc2",-29.0337857872391,-37.9596705814529
"O=CCCCC=O",-2.9018827509923,30.8932083923289
"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",-46.9667911444725,-5.85809801102302
"NC(=O)OCc1ncc(n1C)[N+](=O)[O-]",32.5124621826077,-8.56796012371142
"OCC1(CO1)C12OC2C2(C(=CC1=O)CCC(C2C)O)C",-23.0035779619285,45.21813389898
"ClCCN(CCCl)C",15.0610164788547,32.3172634975658
"O=C1C=CC(=O)c2c1cccc2",-22.1952403361673,-23.0212068699076
"OC(=O)Cc1cccc2c1cccc2",-20.5580799477135,-34.813830918211
"O=C1CCC2(C(=C1)C1CC1C1C2CCC2(C1C1CC1C12CCC(=O)O1)C)C",-22.2996080445283,37.8169061133083
"CNc1ccc2c(c1N)nc(cn2)C",46.240851347095,-3.3378172033617
"CN(C(=S)SSC(=S)N(C)C)C",12.6103043315574,10.2510510991778
"OCc1ccccc1",-9.80146829777575,-13.6437158038975
"Oc1c2c(ccc3c2OCCO3)nc2c1cccc2",22.7524949429503,-34.381228022238
"OCCCNC(=O)C(C(CO)(C)C)O",-3.34029682883852,18.9013848614281
"BrCC(C)(C)C",13.1559671533072,40.4573418684185
"CCCCN([C@H](OC(=O)C)CCC)N=O",25.2734981143025,29.7779010697457
"OC1C2OC2c2c(C1O)cccn2",11.1047574364684,-50.992501081009
"c1ccc2c(c1)c(ccc2)CC1CO1",-29.157512249136,-2.112319337639
"CC(=O)Nc1cnc2c(c1)cccc2",15.5124903677604,-33.1141272692841
"CCC(=O)n1ncc(c(c1=O)Cl)Cl",2.29794566272383,0.844543000658661
"Clc1nncc2c1cccc2",25.1926408249111,-26.4766588823596
"Cc1ccc(c(c1)[N+](=O)[O-])N",19.0272890323463,-10.1074177705239
"CCN(c1ccc(cc1)N)CC",4.20423553611038,-26.9014306538702
"CC1CCCC1",-13.830585091307,32.657395933539
"Cc1cc(O)c2c(c1)C(=O)C(=CC2=O)c1c(C)cc2c(c1O)C(=O)C=CC2=O",-37.4470799837989,-9.33120645145814
"O[C@H]1C=Cc2c([C@@H]1O)c1ccc3c4c1c(c2)ccc4c(cc3)[N+](=O)[O-]",-0.184909336265414,-53.996889068129
"c1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3",-9.10787663048353,-36.4077597392136
"CC/C=C/C=C/C=C/C=C/C=C/SCC(CO)O",0.618333477574115,45.1028916419944
"COc1cc(ccc1OC)c1nc(c([nH]1)c1ccccc1)c1ccccc1",-26.6091954989081,-14.9580508005888
"O=NN1CCSC1C(C(C(C(O)C)O)O)O",20.1253392814165,28.9250079670096
"CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl",8.5814091348124,4.36177277579268
"CC(=CC1C(C1(C)C)C(=O)O)C",-20.788501780336,13.5761028719306
"Clc1cc(Cl)c(c(c1Cl)O)Cl",7.21885380211619,-1.95587468203053
"COP(=O)(NC(=O)C)SC",-1.79091116140434,6.16616238609653
"c1cnc2c(c1)ccc1c2cccn1",18.2634199363774,-30.9603484608251
"COC(=O)COc1ccc(cc1Cl)Cl",8.11013041483304,4.09780883913824
"Oc1cccc2c1c(O)c1c(c2)cccc1O",-14.8923166823464,-27.8595841077931
"OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F",-2.97075934500587,-6.95567574598205
"O=NN1CCNCC1",23.060107887646,26.4448023448983
"BrCc1ccc2-c3c(-c4c2c1ccc4)cccc3",-13.1889450079377,-37.1576512525173
"CC(Cl)Cl",13.2731073280863,33.1369350322651
"[O-][N+](=O)c1ccc(o1)/C=N/N1CCCNC1=O",33.5035887540247,27.0870278422713
"O=C/C=C\c1ccccc1OC",-10.1620401181754,-6.34847541448422
"CCNc1snc2c1cccc2",57.8310993465326,1.25377515921141
"O=C1C=Cc2c(C1=O)ccc1c2c(C)c2ccccc2c1C",-22.1809827449725,-25.3351998729001
"CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C",-25.236933105174,-3.26877901607627
"CCOC(=O)Cc1c(C(=O)O)c2c(n1C)cccc2",32.8380374585098,-29.4549813617604
"C=C[C@H](c1ccc(cc1)OC)OC(=O)C",-29.9567208932103,-7.03155989102021
"C/C=C/c1cc2OC(C)C(C(=O)c2c(=O)o1)O",-31.4034993426822,-10.9206128869476
"CC(=O)C(=O)C",-9.45774227712394,43.1563460264278
"CC(=O)Nc1cc2Cc3c(-c2cc1Cl)cccc3",-6.7087083539016,1.78996787977271
"OC(=O)/C=C\C(=O)O",-5.51262492450555,39.7585027957889
"O=C1CCCC2=C1C(C)(C)C(C2(C)C)C",-13.5987168995044,42.2750492749339
"ClCCCBr",14.1662088388737,41.0159021523238
"O=c1cc(n(n1c1ccccc1)C)C",42.1710017687606,-10.6912401049851
"CC1(O)C=Cc2c3C1(O)CCc3c1c(c2)c2ccccc2cc1",-11.4948922964148,-47.3242208576497
"Cc1cc(C)cc(c1)O",-20.9539286493594,-5.27807467882672
"Clc1c(Cl)cnn(c1=O)S(=O)(=O)C",1.77871277516765,0.22151281697224
"C1CCC(CC1)NSc1nc2c(s1)cccc2",37.1367031147914,-5.74327938759805
"OCC1NC(Cc2c1[nH]c1c2cccc1)C(=O)O",18.9780103154184,-42.5632625195206
"COC(=O)C1=C(C)C(OC1=O)(C)O",10.3343716896884,50.4353437482914
"Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",34.9025469931565,28.7694808456892
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2)C",10.6087708334514,-33.754272783532
"Clc1cc(Cl)cc(c1)Cl",5.68007356428592,-3.13943196842629
"CCOP(=S)(SCCl)OCC",10.7681647380081,14.2126591098531
"Oc1cnc2c(c1)cccc2",19.1138974724058,-32.589567672601
"CCCCCO",4.28652553062988,31.2208273517024
"OCc1ccc2c(c1)c(C)c1c(n2)c2C=CC(C(c2cc1)O)O",3.29231029546147,-49.6659095503926
"Oc1ccc2c(c1)cc[nH]2",17.1282676615019,-32.0368310029869
"COC1=C(CC)C(=O)c2c(C1=O)c(O)c(c(c2O)OC)OC",-34.4215128871273,-11.9253665531001
"CC(=O)NS(=O)(=O)c1ccc(cc1)N",-5.51690446614258,3.97750479523038
"OCc1cc(ccc1O)C(CN(C(C)(C)C)Cc1ccccc1)O",-21.0343467361121,-11.3644180756001
"O/N=C/C(=O)Nc1ccccc1",-2.71110327072521,8.23886145430372
"CC(C(=O)NCc1ccccc1)Br",-8.32263732783567,10.8971042419584
"c1cc2cccc3c2c(c1)c1cccc2c1c3ccc2",-9.10610222675733,-36.4038086362929
"Oc1c2ccccc2nc2c1cccc2",22.686366227294,-34.3438611013075
"CC(=O)Nc1ccc(c(c1)N=Nc1cc(ccc1C)NC(=O)C)C",-6.74452919291447,5.416865699148
"O[C@H]1Cc2c(C1=O)cc(c1c2ccc2c1cccc2)C",-28.6639929070597,-37.6613101528898
"Nc1ccc(c(c1)[N+](=O)[O-])O",14.6958985111723,-9.10111614137154
"CC#N",-8.34151821785531,26.0875767646864
"O=C1C=Cc2c3c1ccc1c3c(cc2)C=CC1=O",-19.3347780415588,-22.3721219485725
"Oc1ccc(c2c1nccc2)S(=O)(=O)O",15.3755125920787,-30.3217319940944
"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",1.01237725229132,10.555258978922
"O=C1CCC(=O)N1c1ccc(c(c1Cl)Cl)Cl",2.20704092299851,4.43340191582429
"Clc1ccc2-n3cnnc3CN=C(c2c1)c1ccccc1",0.919623977961089,-2.08242692497792
"Cl/C=C(/SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)\Cl",5.16903155350585,13.6854639266286
"CC(CCCCCOC(=O)Cc1ccc(cc1Cl)Cl)C",-11.4025355985847,20.342532462586
"O1CC1Cc1ccccc1",-29.1866400759278,-2.90571094197018
"N[C@H](C(=O)O)CS/C(=C/Cl)/Cl",6.56601485555809,16.0944802362832
"C=CCOC(=O)c1ccccc1C(=O)OCC=C",-13.4065201813676,3.18812861439203
"CCC(=O)Nc1ccc(c(c1)Cl)Cl",1.90404619035537,5.50809327875765
"Cc1cccc2c1c1ccc3c(c1cc2)cccc3",-17.8588694347231,-35.6744875305791
"CC(=O)Nc1scc(n1)/C=C\c1ccc(o1)[N+](=O)[O-]",35.0794296772783,28.6910417373923
"NC(=O)Cc1cccc2c1cccc2",-20.7908455090197,-34.315507173394
"NC(=O)Cc1cccc2c1cccc2",-20.7870811226588,-34.3154166180014
"[O-][N+](=O)c1ccc(cc1)n1cnc2c1ncnc2N",49.5620061151875,14.1705420714946
"Cc1cc2n(C)c(nc2c2c1nccn2)N",45.4313636217547,-6.21554473497928
"O=C(N(C)C)Nc1ccc(c(c1)Cl)C",14.9797385727667,7.08586860188105
"O[C@H]1C=Cc2c([C@@H]1O)cc1-c3cccc4c3c(-c1c2)ccc4",1.0289005448782,-52.5625029261557
"ClC[Si](C=C)(C)C",25.6173652401925,17.2617786193615
"c1ccc2c(c1)cc1c3c2[C@@H]2O[C@@H]2c2c3c(cc1)ccc2",-22.5943676923147,-41.4597670221157
"ONc1cccc(c1)C",-10.3679279209341,-22.2565806737358
"CCNc1nc(NCC)nc(n1)Cl",42.5078759697198,6.64585992288039
"C1CC2CCc3c(C42C(C1)O4)cccc3",-23.709307187501,1.20862260092336
"CNC(=O)Oc1ccccc1",-15.6956956248847,-2.71357378393725
"Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O",-15.4905381478179,0.289682145941118
"Fc1c(F)c(F)c(c(c1Cl)F)Cl",9.43968887541901,-3.28930857050299
"C=Cc1ccc(cc1)N",-1.65522717654974,-14.1713150128537
"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",-38.7229135514937,-2.1799435722015
"OC(C(F)(F)F)C(F)(F)F",15.1248525691354,26.5210842167701
"[O-][N+](=O)c1ccc(cc1)Nc1ncnc2c1ncn2c1ccc(cc1)[N+](=O)[O-]",49.6255280393932,13.970535680127
"CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",-9.22714763421862,21.2162853905479
"Cc1cccc(c1N=Nc1c(O)ccc2c1cccc2)C",-0.891167353344246,-41.6288811698039
"C/C=C/C1OC(=O)C=CC1O",-1.57297175085873,48.2593900574903
"[O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]",11.2497026329681,-15.0140234802351
"C1CCSCS1",8.30159766694898,14.4979440679302
"CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C",-15.4972972686177,0.115987376402645
"Oc1c2ccccc2nc2c1cco2",-29.0503866847305,-19.3657694165558
"CN(CCNC(=O)c1cccc2c1nc(cc2)c1ccccc1)C",10.6101590127217,-33.7433639325619
"[O-][N+](=O)c1c(N)ccc2c1[nH]c1c2cccc1",31.6348831247214,-22.450069867127
"C(Sc1ccccc1)CSc1ccccc1",4.84158219128465,-17.5000695849693
"Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C",30.7158539634919,1.15759687417594
"Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O",2.1566788887227,-40.5327831933036
"[O-][N+](=O)c1ccc2c(c1)cn[nH]2",30.6798828029228,-17.4568959589834
"ClC(=O)OCC1c2ccccc2-c2c1cccc2",-20.2326388121569,-32.0421435163515
"OC1C2OC2c2c(C1O)ccc1c2c(C)cc2c1cccc2",11.6769531638974,-54.8887031705183
"O=NN(CCCC(c1cccnc1)O)C",17.0908452542342,1.39533024651929
"O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br",-11.3825016386355,-18.1504950042156
"OCC1OC(OC23CCC4C(C2)(CC3=C)CCC2C4(C)CCCC2(C)C(=O)O)C(C(C1O)O)O",-18.6814837393427,40.176140967589
"O=NN1CCN([C@H](C1)C)N=O",24.5146694627591,25.7923330112574
"c1cccnc1",15.9162469303626,-0.438302245049335
"ClCCBr",14.5314427426911,40.5678799941049
"c1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1",-9.02557148800669,-36.9374828864071
"ClC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",9.28452532978521,-15.1979883941109
"N#CCc1ccccc1[N+](=O)[O-]",21.758842306367,-9.51020067769495
"NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O",-25.2265360375099,-2.29704301423117
"OCCC(CCC=C(C)C)C",-9.37326905908558,45.7560043336361
"OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1",-42.2061463004296,-11.3668665108557
"CCOC(=O)C",-15.7691083768808,20.1423372077565
"CC(CN(C(=N)N[N+](=O)[O-])N=O)C",26.8760171514347,23.1016425058798
"OC(=O)Cc1c[nH]c2c1cccc2",16.9801835042262,-39.771409395787
"O=C1C=CC(=O)C(=C1)Cl",-9.86014777668073,38.2515280006677
"ClCc1ccc(cc1)[N+](=O)[O-]",21.6945082731997,-11.4561263435671
"CCC#N",-7.71317489125819,26.1513883526963
"CC(=O)Nc1nc2c(s1)CCC1C2=CCCN1CC=C",28.6316511139519,9.34988343256786
"O1C=CC2C(C=C1)O2",-1.31633471167903,42.6993148877989
"Nc1nc2c(n1C)ccc1c2nccc1",46.1126567620014,-8.158935152947
"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",-38.7249403716553,-2.17204800962852
"CC(NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(c1)C)C",34.1077700441311,1.59167490506389
"O1OC2c3c(C1c1c2cccc1)cccc3",-24.2397010612226,-41.206014954228
"ClCc1cc2cc3ccccc3c3c2c2c1cccc2cc3",-11.2660473937134,-40.5481052084195
"CCC/C=N\O",22.4963946769761,34.3910152851572
"COC(=O)c1cc(ccc1N)c1ccc(c(c1)C(=O)OC)N",-12.0719914045149,2.89937036722675
"CSC(/C=N\O)(C)C",22.7698920805614,34.063453403378
"ClCC(=C)Br",-8.59308007857127,31.3808818132969
"c1ccc2c(c1)c1cc3C=Cc4c3c(c1cc2)ccc4",-7.12470925753346,-43.8280367098448
"BrC[C@H]([C@@H]1CC[C@H]([C@H](C1)Br)Br)Br",17.34671933416,40.9699267794406
"c1ccc2c(c1)scn2",36.9239801851264,-5.92241904959267
"COCCOC(=O)c1ccccc1C(=O)OCCOC",-14.4536919051464,3.55700829277125
"COC1OC1(C)C",2.2838459956467,40.7468062013768
"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",6.18845622100936,40.0653322305353
"CC(=O)NC(C(=O)O)CS/C(=C(/C(F)(F)F)\F)/F",6.57038619693785,11.2247147788776
"CC(OC1OC(=O)C(=C1Cl)Cl)C",-0.652285403521904,52.4284857096816
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)OC",32.4658763554757,29.485729119802
"CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(O)C",-15.6684655860164,24.2383862466016
"[O-][N+](=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl",-7.49364205213604,-20.8403190110032
"O=NN(C[C@]1(O)OC[C@H]([C@H]([C@H]1O)O)O)CC(=O)O",20.0910450289738,26.9106946470057
"Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C",30.6649350149425,0.960406297905145
"BrCc1cccc(c1)[N+](=O)[O-]",22.1648284569352,-10.8226446178008
"c1ccc2c(c1)cc(cc2)[C@@H]1CO1",-18.830099976072,-27.1728558705566
"OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)[N+](=O)[O-]",47.5466513453898,15.7912617388185
"CCCCCCCCCCSCn1cc[n+](c1)C",0.510576507351197,28.6439477308452
"[O-][N+](=O)c1cc2c3cc(nc(c3[nH]c2c(c1)[N+](=O)[O-])C)[N+](=O)[O-]",32.7558456348554,-19.9893207192837
"Nc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)N",-40.2470133789723,-15.4523391382412
"Oc1ccc2c(n1)ccc1c2nc(n1C)N",46.0975207644622,-8.20510155719859
"COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC",10.6975336524015,4.73392510906528
"CC(Br)(C)C",15.0831619841987,39.6115354012785
"CN(CCNC(=O)c1cccc2c1nc([nH]2)c1ccccc1)C",10.4586758404733,-33.660018010922
"CC(=O)C1(C)OC21C=Cc1c(C2=O)cccc1",-18.5571568524234,-14.4948622682444
"COc1ccc(cc1)/C=C/C(=O)c1ccccc1",-19.9686762483257,-20.8629098456991
"OC(=O)CCC(C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O)C",-24.777140314675,0.0180835970633399
"NCCCN(C)C",8.74791396334759,28.7227364457054
"CC(=O)OCc1c2ccccc2c(c2c1cccc2)C",-15.0520185071817,-45.308145825994
"OC(=O)C1OC(Oc2ccc3c4c2ccc2c4c(cc3)cc3c2cccc3)C(C(C1O)O)O",-13.0004898997972,-31.4628275726925
"CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2)CC",-31.5322109380853,-26.4096014357767
"COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC",-31.1746957643662,16.3178480270641
"O=C(OC(C)(C)C)OC(=O)OC(C)(C)C",-6.81724748355541,16.1463877639661
"O=CNc1scc(n1)c1ccc(o1)[N+](=O)[O-]",37.076647643271,28.4871481179431
"COc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O",-34.9419688281988,-24.9766424037749
"CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O",-36.7710447716307,-0.880542708608286
"CCOC(=O)c1cccc2c1nccc2",16.1533932763997,-26.7802253762785
"CCN(c1ccc(cc1)N=O)CC",3.91221498973017,-27.6306958541885
"OC(=O)c1oc(c(c1c1ccccc1)c1ccccc1)[N+](=O)[O-]",27.4799717942582,-18.972650868315
"[O-][N+](=O)c1ccccc1[N+](=O)[O-]",16.0099056121067,-10.6800608155
"CCCC[C@H](COC(=O)CCCCC(=O)O)CC",-14.8409292004329,25.2321414368398
"C=CN1CCCC1=O",-4.64614730732411,14.8622004751403
"O=c1ccoc(c1O)C",-26.3008834208729,-19.2461363881317
"Nc1ccc2c(n1)cccc2",22.182363648953,-32.8139875200752
"C=CCc1ccc2c(c1)OCO2",-28.8190254455347,-6.94500600964879
"O1CCOCC1",9.37146538796593,34.8535926416189
"Cc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O",-15.6641785501256,-42.9557936758598
"OC(=O)C(Oc1ccc(cc1Cl)Cl)C",7.29834913766689,2.53845844408299
"CC(=O)OCN(N=O)CCCl",-11.2601820555828,23.4992972940886
"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",-35.2056831665217,-20.2129886577251
"Cc1ccc2c(c1)cc1c(n2)c2ccccc2cc1",22.2105859346633,-37.420894193106
"Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N",4.89620699963146,-10.9089607753474
"CCCC1(O)CCC2C1(C)CCC1C2CCC2C1(C)C(C)CC(=O)C2",-16.3340157334852,35.4109557229687
"CCOS(=O)(=O)c1ccc(cc1)C",-15.531597097011,-21.0512126839471
"CC(=O)OC(=O)C",-20.3076980422162,19.9907507923842
"Oc1ccc2c(c1)c(N)c1c(n2)cccc1",27.7593840958492,-33.0753617414937
"OCC1OC(CC1O)n1cc(CC)c(=O)[nH]c1=O",41.2289201097048,17.5856853525964
"O=C(c1ccc(cc1)c1ccccc1)/C=C/c1ccccc1",-19.7778374424048,-21.2387207144912
"COc1cc2c3CCC(=O)c3cc(c2c2c1cccc2)C",-29.3212219202947,-37.9272233882202
"Oc1ccc2c(c1)OCO2",-22.4637067669982,-9.28962346240198
"c1ccc2c(c1)nccc2",18.4119135650316,-31.6217059359789
"NC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]",9.63826980685291,-10.8862510357966
"CC(=C)C(=O)OC[C@@H](CBr)Br",5.82090103763657,50.181014159296
"CC/C=C/[C@H](C=O)CC",-5.45449465319847,30.5449595560029
"ClCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-11.8181341628853,-40.0670686895619
"C1CCC(CC1)NC1CCCCC1",-1.28441006250439,33.8021990111091
"CC(=O)Nc1cc(O)c2c3c1ccc1c3c(cc2)ccc1",-4.0218071045664,1.62868807994538
"NNc1ccc(cc1)C(=O)O",-3.13922357345817,-10.1250120285817
"CCOP(=O)(N1C2C1c1ccccc1-c1c2cccc1)OCC",-25.657034960124,-33.168839642409
"CSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",16.839949313416,-14.7145781128237
"OC(COc1ccc(cc1)CC(=O)N)CNC(C)C",-33.8020050115005,4.21896625593919
"N#Cc1cccc(c1)C",-7.83973726565312,-13.8051987511396
"CCCCC/C=C/C/C=C/CCCCCCCC(=O)O",-0.280647026220069,24.6238751638211
"COC(=O)CCl",-18.140965637465,18.43229716595
"Clc1cccc(c1)C(=O)O",0.488330430301021,-5.69488204938255
"Clc1ccc(cc1)Cl",4.54260681009994,-3.7375995647557
"OCc1cc2c([nH]1)c1ncccc1cc2",17.00220354852,-30.122176016249
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC",9.47989753543826,-45.4355862184413
"[O-][N+](=O)c1c(O)ccc2c1[nH]c1c2cccc1",32.1434627226569,-22.1565399469643
"O=Cc1ccc(cc1Cl)Cl",1.03219807865911,-3.71683460670497
"Oc1ccc2-c3c4c(-c2c1)cc1ccccc1c4cc1c3cccc1",-11.7320962107858,-28.0982881945008
"ClC(=O)c1ccccc1Cl",-0.311087870666775,-3.50422846703322
"ClCCCN(COC(=O)C)N=O",-11.2115227358504,23.4982729999196
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1C=CO[C@H]1O2",-40.8353189441257,-25.9678943093073
"COc1c(OC)ccc2c1cc1N(C)C(=O)C(=O)c3c1c2c1OCOc1c3",-32.7626612682442,-14.0378498091591
"CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(C)C",-17.6349263231081,-5.94445147431076
"BrC[C@H](Br)C",16.8147156014792,40.7283097375363
"Nc1cc2nc3ccccc3nc2cc1O",38.4886230141102,-10.4610120194716
"Cc1cccc2c1cc1c(c2)ccc2c1cccc2",-17.731086083696,-35.1841519252262
"BrCCC(CCBr)(CO)CO",13.2103108741327,40.5767952629749
"OC(=O)C(Cl)(Cl)Cl",3.99576467794686,21.7119060781182
"OS(=O)(=O)OCc1ccc2c3c1ccc1c3c(cc2)ccc1",-15.6693045831749,-43.0460999917617
"O=C(c1ccccc1)/C=C/c1ccccc1[N+](=O)[O-]",-18.6789243390159,-20.8299818092841
"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",4.64448555818237,-42.9439526485929
"CCCCCCCCCC[C@@H]1OC1",2.25124552314844,35.6858546983306
"ClC1OC1CBr",14.8096544435925,43.9450854611149
"Cc1ccc2c(c1C)cccc2",-19.1092771140162,-34.9258087209504
"Nc1ccc(cc1C)c1ccc(c(c1)C)N",-4.12353399548413,-20.8290190669425
"CCC1(C(=O)NC(=O)NC1=O)c1ccccc1",-10.0721341753219,7.96196566031786
"[O-][N+](=O)c1ccc2c(-c3ccccc3C2)c1",23.155704023536,-12.8626500776547
"ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CCl)O)(C)C)O",-29.0167594212657,4.26578635435393
"O=C1CCc2c1ccc1c2ccc2c1cccc2",-29.3240555042601,-38.0539172365034
"c1ccc(cc1)c1nc(c([nH]1)c1ccccc1)c1ccccc1",-26.5278408723255,-14.9975300347712
"O=Nc1ncn(c1c1ccccc1)C",37.8116613237944,-17.4517761667853
"OC1C(=C)C2(CC31CCC1C(C3CC2)(C)CCCC1(C)C(=O)O)O",-18.1197498561331,40.3053215655085
"O=CC1=CCC(CC1)C(=C)C",-10.7892991422156,48.0925202259008
"Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl",7.4134837843363,-2.3474467433224
"OCCCO/C=C/C=C/C=C/C=C/C=C/CC",0.146310371275848,45.4898182477587
"CC(Nc1snc2c1cccc2)C",57.8278958842124,1.25518461506668
"COc1ccc(cc1)CC1OC1",-28.6545310096219,-4.11008572179489
"NNc1nncc2c1nccc2",33.1634033235,-12.9429268353728
"CCN(c1cccc(c1)O)CC",3.60494454872058,-25.9945892178843
"OCNC(=O)C=C",-0.856060154587416,13.3430331585778
"COc1cc2nc3cc(N)c(cc3nc2cc1N)OC",0.403052387003499,-16.4202486997407
"[O-][N+](=O)c1cnc2c(c1C)nc1n2cccc1C",45.5556365996569,-19.1357517085099
"[O-][N+](=O)c1cccc(c1O)c1ccccc1",26.4930305297924,-15.1731311205724
"OCc1ccc(cc1)[N+](=O)[O-]",22.3369223066221,-8.73497851523674
"O=CNc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl",9.704538421526,-0.905803002628085
"COC1=CC(=O)c2c(C1=O)[nH]cc1-c2nc2c1CCCC2",27.3681729615798,-43.4065420796486
"CCCOC(=O)/C=C/c1ccc(o1)[N+](=O)[O-]",32.5102281036483,29.8409754345678
"CCCC(=C)C=O",-6.06777662563439,45.3287819178582
"CC(N)C",8.26992866096426,26.3995669869125
"CCCCN([N+](=O)[O-])CCO[N+](=O)[O-]",-9.29744457203682,21.7348957299979
"c1ccc(cc1)c1ccc(cc1)OCC1OC1",-29.6508393688796,2.29908868620905
"Nc1sc2c(n1)c(C)ccc2",35.0715860971327,-5.43720702825483
"Cc1cccc(c1)c1nc2c(o1)cccc2",9.9770683350776,-37.9076415951136
"CCn1c(N)nc2c1ccc1c2nc(cn1)C",45.4624760657925,-4.78915476796442
"O=c1n(C[C@@H]2OC2)c(=O)n(c(=O)n1C[C@@H]1OC1)C[C@@H]1OC1",18.9789965697011,34.9326258734529
"O=c1c2cc3ccccc3c3c2c2c1cccc2cc3",-10.6668364663571,-35.5788217465602
"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",-47.7553217781236,0.439541642084095
"CCn1c(N)nc2c1ccc1c2cccn1",46.811827394317,-8.50008304782218
"FC(OC(C(Cl)F)(F)F)F",15.2427616923487,25.1302484777552
"Cl/C=C(/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl)\Cl",8.17705732858517,-4.30009915012326
"COC(=O)Nc1[nH]c2c(n1)cc(cc2)OS(=O)(=O)c1ccc(cc1)F",38.2360286304646,0.598167623757843
"COc1cc(N)cc(c1N)OC",0.229287385907061,-15.9134931457371
"ClCCCC(=O)/N=c/1\sn(c2c1cccc2)C(=O)CCCCl",44.6349231835897,-30.13393330537
"CC(Cl)(Cl)C",20.8885021997159,44.6148302316965
"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",-14.9668403898725,20.6459620805294
"Clc1ccc(cc1Cl)C(Cl)(Cl)Cl",4.65682272208587,-4.95563608028423
"O=NOC(C)(C)C",1.58552403082201,26.9986383423538
"O=Nc1ccc(cc1)O",-7.43130859864001,-28.5317421539293
"NC1=C[C@H]2[C@@H](C(=N1)C)Nc1c2cccc1",-1.73960799810862,-26.6297479374223
"C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C",-40.4712008107643,31.0360564894053
"CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C",-22.3246354309972,-24.1534055268933
"OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O",-39.9909371431691,-10.4911767057151
"Nc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)Cl",10.3847208764525,-1.65292346916252
"Cc1nc2c(nc1C)cc(c1c2nc(n1C)N)C",45.3551162143546,-5.90363307917433
"CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)c1ccccc1)cccc3",-7.0582306812383,1.43845798966363
"CCNc1cc2oc(=O)cc(c2cc1C)C",-32.0011533086076,-26.3533633008174
"O=NN1CSCC1C(=O)O",20.8659690585715,27.9002197183888
"CN(c1ccncc1)C",-2.62097654795531,-27.7459573242875
"Oc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2",30.4275999820244,-33.5095741259375
"Clc1ccc2-n3nc(nc3CN=C(c2c1)c1ccccc1Cl)C(=O)N(C)C",0.772418905016134,-1.8920832701927
"OC(=O)CS",4.39368157494768,21.2294174235225
"CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC",-15.6919659954395,24.585626090003
"O=C1OC(=O)c2c1cc(cc2)[N+](=O)[O-]",10.3641709512756,-12.9745245648644
"NC(=O)C[C@H]1CO1",-3.5979119893892,15.1498705811713
"COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O",-7.39703228409931,10.8519563475845
"O[C@@H](c1ccccc1)C#N",-19.4125536189975,10.1587549442217
"CC(=O)Nc1ccc2c(n1)cccc2",15.6671716086526,-33.293642198064
"OC1=C(C)CCC1=O",-10.4865729813199,42.1369820896396
"CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC",-3.72613512514251,16.7791468183214
"Clc1cc(Cl)nc(n1)N",40.9622651372134,5.22414666194932
"[O-][N+](=O)c1cccc2c1snc2Cl",16.7403412186351,-21.2493244918237
"CCN(C(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)N(CC)CC)N)CC",-2.87720433042415,-12.8155047665373
"CC(C(=O)NCc1ccccc1)Cl",-9.38804174756295,11.0645119084171
"OCC12SSC3(N(C1=O)C1C(O)C=CC=C1C3)C(=O)N2C",-0.108013716860671,48.5699989204586
"NC1C=CC(=C(c2ccc(c(c2)C)N)c2ccc(cc2)N)C=C1",-1.39962474602689,-33.6665152727527
"OC(=O)c1cc(ccc1N)Cc1ccc(c(c1)C(=O)O)N",-2.84310933819798,-12.6043031115899
"C=C[C@H](c1ccc2c(c1)OCO2)OC(=O)C",-29.8388814376519,-6.57601550473014
"[O-][N+](=O)c1ccc2c(c1)c1cc(ccc1cc2)[N+](=O)[O-]",21.5921476205897,-16.3612650322152
"OC(=O)C1=CC2=CCC3C(C2(CC1)C)CCC1(C3CCC1C(=O)NC(C)(C)C)C",-21.367087741291,35.9663250931943
"CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F",28.9324138296889,13.5325829541366
"OCc1cc2c3ccccc3cc3c2c2c1cccc2cc3",-13.9272581896883,-41.261249167595
"Clc1ccc(c(c1)O)Cl",6.51657706814877,-0.817527213127065
"[O-][N+](=O)c1c(nc2n1ccs2)c1ccc(cc1)[N+](=O)[O-]",35.4649072696913,-18.1455774124573
"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",-17.8447723652753,25.4597354934343
"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",-18.0594395809593,28.7740094405946
"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",-19.4484707748991,37.6490766057432
"C1CC2OC2CCC2C1O2",-0.185776576234075,38.0217036732322
"O=Cc1cccc2c1nccc2",16.8251203774838,-27.6602120173414
"[O-][N+](=O)c1cc(Br)c(c(c1)[N+](=O)[O-])N",17.1907252882263,-10.5029907212103
"OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O",44.3273189005519,18.1794760049694
"Clc1cc(Cl)c(c(c1)S(=O)(=O)c1cc(Cl)cc(c1O)Cl)O",7.53712586927115,-0.890094436842161
"Cc1cn(CC(CN=N#N)O)c(=O)[nH]c1=O",41.7547832644855,14.6934765257646
"Nc1ccc(c(c1)C)C",-2.69065015382625,-17.9186195660491
"O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C",-22.6198708097926,38.2391807167394
"OC(=O)c1cc(O)c2c(n1)cccc2",17.0046692057454,-34.2382692420583
"N#N=NCC(C(C(C(C(=O)O)O)O)O)O",8.57551394704349,38.4642707562428
"CCCCN=NC(OO)(C)C",16.5986853087511,29.250605040421
"[O-][n+]1c2ccccc2nc2c1cccc2",39.0837532587045,-11.7020300377715
"[O-][N+](=O)c1cc([N+](=O)[O-])c2c3c1-c1ccccc1-c3ccc2",24.6788971791222,-19.4699340602295
"CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2",-37.4389701518897,-30.1130188236537
"COC1=C(N)C(=O)c2c(C1=O)ccc(n2)c1nc(C(=O)O)c(c(c1N)c1ccc(c(c1O)OC)OC)C",-34.2918640149097,-11.9926945935654
"CC([C@](C(=O)O)([C@H](O)C)O)C",-27.5507593901351,24.9020061730411
"OC(=O)C1=NN(C(=O)[C@H]1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O",5.1290257830665,-38.9597461341211
"NC(=O)C12OC2C(NC1=O)(O)c1ccccc1",-9.22671128447555,8.9353610296306
"Clc1cc(ccc1N=Nc1c(O)ccc2c1cccc2)[N+](=O)[O-]",-2.20837300035264,-41.2272521131648
"CC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1O",-4.02956179286144,1.69550109388896
"c1ccc(cc1)c1ccc(cc1)c1ccccc1",-7.72728605098413,-35.1700462665069
"CCCC[C@H](COS(=O)(=O)O)CC",0.9938413185561,31.6607715686002
"c1ccco1",-11.7910317493087,15.4725932146967
"c1ccc2c(c1)c1ccc3c4c1c(c2)C1NC1c4ccc3",-23.3479428683382,-34.9095787095089
"OCCNC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N",5.12276559929561,13.6406529395408
"CCOC(=O)N(CCCC(=O)c1cccnc1)N=O",18.4812124088653,13.9299052046583
"CC(=O)Nc1cc2Cc3c(-c2cc1OC(=O)C)cccc3",-7.09636139431487,1.49191636865781
"CCCn1cc2c3c1cccc3C1C(C2)N(C)CC(=C1)C",27.4345680863054,-0.475371930183866
"Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O",-37.1933978513273,-25.2629621426932
"BrC(C(=O)O)Br",3.28976820437857,22.7458658116784
"OC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(c(c1)S(=O)(=O)O)C",0.813833752219462,-42.283582164983
"NCCN(c1c2ccccc2nc2c1ccc1c2cccc1)CCCl",22.6960191607572,-36.5195845832362
"C1CCNC(=O)N1N=O",22.3262138046736,11.2499975612754
"S=C(Nc1ccccc1)Nc1ccccc1",-1.78902784081881,7.48861684322565
"CCCC(=O)c1cc(O)c(cc1O)O",-32.5162289914426,-9.3688280612605
"CN(CCNC(=O)c1cccc2c1oc1ccccc1c2=O)C",9.96206827708515,-34.0350894765683
"CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C)C",-19.6038197876113,36.2118113510954
"CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C",-7.78732303905919,50.143999036371
"O=C1C=Cc2c(C1=O)ccc1c2c(C)c2c(c1)cccc2",-22.1786402302254,-25.4004220213587
"COc1ccc(cc1OC)c1[nH]c(c(n1)c1ccc(cc1)C)c1ccc(cc1)C",-26.578663592853,-15.0391571958751
"O(Cc1cccc2c1cccc2)CC1CO1",-28.6262460778291,-0.584475795635823
"[O-][N+](=O)CCC(=O)O",26.8095672186785,37.4344394921188
"[O-][N+](=O)c1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",25.0230130095601,-18.7693362298808
"O=c1n(CC2CO2)sc2c1cccc2",-29.4448675809136,0.650756842254277
"O=CNc1ccc2-c3c(Cc2c1)cccc3",-6.41299837486384,0.46535757520431
"CN(c1ccc(cc1)C(=C1C=CC(=N)C=C1)c1ccc(cc1)N(C)C)C",-0.574634675485883,-33.9197697019353
"Nc1cc([N+](=O)[O-])c(cc1C)N",18.0035309078721,-8.4079828621131
"Oc1ccc2c(c1N)cccc2",-12.8648440472305,-25.0584428287285
"COc1cccc2c1ccc1c2c2OCOc2cc1C(=O)O",-33.116707994618,-14.1526222103994
"OCCN(C(=O)Nc1ccc(c(c1)Cl)Cl)C",14.9380497573126,6.93700897540117
"CCn1c(N)nc2c1c(C)cc1c2cccn1",47.1457930253322,-8.5168262411044
"C[n+]1c2ccccc2cc2c1cccc2N",29.8044676386397,-29.6730431621371
"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",-19.7226942834016,33.4816771037086
"CN(CCNC(=O)c1ccc2c(n1)c1ncccc1cc2)C",11.2102472085951,-32.7604776512213
"OS(=O)(=O)c1cccc2c1nccc2",15.5053350443938,-30.0960225624048
"c1ccc2c(c1)c1cc3c(cc1cc2)ccc1c3cncc1",17.7927230798191,-36.3033720694023
"NCCCCC(C(=O)O)N",3.97485218474385,16.2781555241197
"[O-][N+](=O)c1cc2CCc3c4-c2c(c1)CCc4ccc3",24.5483543654939,-12.7697472459022
"COc1ccc(cc1)C(=O)C1OC1c1ccccc1",-21.4598832507541,-14.737994282321
"FC(C(C(Cl)(F)F)(F)F)Cl",15.0734014767783,24.5687082909034
"COc1cc2OC3C(c2c2c1c1C(O)CC(=O)c1c(=O)o2)C=CO3",-42.3665576527043,-25.0975455441516
"O=CC1(C)OC21CC1(C)C(C)C(OC(=O)C)C3C(C1=CC2=O)O3",-17.6014386557159,56.0637708182267
"Cc1ccc(cc1)c1[nH]c(nc1c1ccc(cc1)C)c1ccc(cc1C)C",-26.2384195476203,-15.3931116554776
"Oc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1",25.8062292645339,-21.518970420354
"CN(N=O)CCCC",24.8434088538802,28.7590027849774
"COc1cc(C)cc2c1C(=O)C=C(C2=O)c1c(C)cc2c(c1OC)C(=O)C=CC2=O",-37.4014920653415,-9.34079464534264
"O=Cc1ccco1",-11.2265079191371,15.4318244538687
"CCN(C(=N)N[N+](=O)[O-])N=O",26.8561314797641,23.1081670593133
"Cl/C=C/c1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl",8.12966962110428,-4.25078985371636
"Oc1cc(Cl)c(c(c1)Cl)Cl",6.2296716035198,-1.91343982525606
"CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl",-12.0893500322328,8.78566371778912
"ON1CN(Cl)CN(C1)Cl",13.2619992853822,23.2250096624612
"CCCC[C@H](C=O)CC",-2.24253015505337,29.7104626474846
"COC(=O)C1=CCCN(C1)N=O",22.5313908398162,30.8780894737343
"OCCN(C(=O)Nc1ccccc1)C",15.3266189138756,7.14706475897806
"CCSCCSP(=S)(OC)OC",10.9267007502481,16.7682891593095
"O=C1C=Cc2c(C1=O)ccc1c2cc2ccccc2c1C",-22.1784788029631,-25.3837063944856
"OC(COc1cccc2c1cc[nH]2)CNC(C)C",-33.008401984861,4.0197712050714
"OC1C=Cc2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2",0.110476733174646,-51.3369789691046
"CC/C(=C(/c1ccccc1)\c1ccc(cc1)OCCN(C)C)/c1ccccc1",-26.1263688578738,1.22901518166122
"O=C1C=Cc2c3c1cccc3ccc2",-19.4222294742896,-22.4462812271941
"CCCCCCN(C(=O)N)N=O",21.3995234285399,10.6884170379033
"CCOC(=O)C(=C)C",5.47847477601602,49.804866193705
"CC1C(C)(C)Nc2c(C1(C)C1C(C)(C)Nc3c(C1(C)C)cccc3)cccc2",-1.99188577363124,-26.4739928719392
"CC(=O)Nc1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]",-3.98573185662676,3.84960969673411
"CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C",-14.7678714668816,-2.35209315490052
"N#Cc1ccc(cc1)[N+](=O)[O-]",13.3150974578615,-13.7184950563456
"CC(Nc1ccccc1)C",2.24080561217732,-23.2349464165045
"O=C1C(=CC(=O)c2c1nc(C)c1c2[nH]c2c1cccc2)N1CC1",26.9991464097327,-41.7278482034094
"CC(=O)n1cncc1",43.6360960359749,0.712680744304533
"O=C=NC[C@@]1(C)C[C@H](N=C=O)CC(C1)(C)C",-3.01810115801193,36.4289337977382
"Nc1nc2c(n1C)ccc1c2ccnc1",45.881353105582,-8.10339904672631
"O=C/C=C(\CCC=C(C)C)/C",-9.20285639817405,47.2925529024243
"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",-33.3350705836072,-5.42127213862719
"c1ccc2-c3cc4ccccc4cc3C3C(c2c1)O3",-22.6047932009985,-41.1018469594707
"BrC(C1=C(Br)C(=O)OC1)Br",-0.17508361665123,55.215790399382
"CC1(CO1)C(=O)N",-5.40578138785804,9.87120298169942
"c1ccc(cc1)Nc1ccccc1",3.20152440807147,-22.3421539460079
"OCc1c2ccc3c(c2cc2c1cccc2)cccc3",-14.9612985534901,-41.5624483602514
"Cc1ccc(cc1N=[N+](c1cc(ccc1C)[N+](=O)[O-])[O-])[N+](=O)[O-]",9.72493608309864,-19.5659594266236
"C[C@@H]1CNC(=O)N1c1ncc(s1)[N+](=O)[O-]",32.8304148355981,-0.899612836600202
"CCCC[C@H](COP(=O)(OC[C@@H](CCCC)CC)OC[C@@H](CCCC)CC)CC",2.21675815509785,32.0294746186528
"ONc1ccc(cc1)N=O",-8.94169538787484,-23.8613632736546
"O=CNc1ccc(cc1)Oc1ccc(cc1)Cl",9.61051558052838,-0.838603058327788
"ClCC1=C(Cl)C(=O)OC1O",-0.219565294967649,53.4346750217061
"[O-][N+](=O)c1c(O)c(Cl)cc(c1Cl)Cl",12.0814846307936,-4.67695566477628
"[O-][N+](=O)c1c(O)ccc2c1cccc2",26.5197695562331,-15.6851454149745
"CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC",18.7720301644155,-4.46256035830297
"Nc1[nH]ccc2-c1c1ccccc1n2",23.7409325725795,-35.4888751446003
"O=NN(CCCC(=O)c1cccnc1)C",17.3752583479498,1.17313935319461
"CCOC(=O)C(C(=O)C)Cl",-15.5413762732251,19.0149155004745
"O=c1cc(C)c2c(o1)ccc1c2C2(C)OOC2(O1)C",-31.8849416235934,-24.3953048134608
"C1CCC(CC1)N=C=NC1CCCCC1",-2.76724651333031,36.2278257296141
"CC1CCC2CC1C2(C)C",-15.7070069379447,34.0121158908149
"[O-][N+](=O)c1cccc2c1ncc1c2c2ccccc2nc1",31.2408051759788,-22.3559764118872
"CCOc1ccc2c(c1)C(=CC(N2)(C)C)C",-4.13361913879421,-14.5311949948002
"C[n+]1ccsc1N=Nc1c(c2ccccc2)n(c2c1cccc2)C",31.0663690914141,-28.8960071723245
"CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1",-7.91411808321739,14.2775278278475
"Nc1ccc(cc1Br)c1ccc(c(c1)Br)N",4.69811998674703,-19.9904325015939
"CC(Cc1ccc(cc1)C(C(=O)O)C)C",-28.6484616359722,-13.2212937967318
"CCc1c2ccccc2c(c2c1c1ccccc1cc2)C",-15.8726039073623,-38.9710568688376
"Clc1ccc(c(c1)Cl)Oc1ccc(cc1)[N+](=O)[O-]",11.0434773289124,-2.21380554604722
"CNCC(c1ccc(c(c1)O)O)O",-24.5255961660943,-3.4797360706247
"Cc1cnccn1",44.4116495352565,-0.915932402369551
"c1ccc2c(c1)cc1c(c2[C@@H]2CO2)cccc1",-17.6965492772678,-40.9771431527444
"c1ccc2c(c1)ccc1c2nccc1",17.7604053201741,-29.7567631918437
"c1ccc(cc1)Nc1ccc2c(c1)cccc2",4.9380129506428,-23.248888152338
"OCCN(c1ccc(cc1)N=Nc1ccc(cc1)C)CCO",1.3618365310478,-26.4943513164501
"CNC(=O)N(C(=O)C)O",17.4530876076339,10.8362859532028
"Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C",-24.7651445729343,-0.0643353194147166
"CCC(OC)(C)C",2.09409364945146,38.6916862054534
"CC/C=C/C=O",-2.43965214424017,45.3928688395114
"OCc1ccc(cc1)C",-9.83681334913155,-13.7441977818165
"CCCCON(C(=O)c1ccc(cc1)Cl)OC(=O)C",-21.3894267383074,7.82055542220758
"CCCCC(COC(=O)c1ccc(cc1)C(=O)O)CC",-15.3263012049419,6.23547850897335
"CO[C@@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2O[C@@H]2O[C@@]1(C)[C@@H]([C@H]([C@H]2O)N(C)C)O",-47.2935003677995,-3.29010021247463
"CCOc1cc(C=O)ccc1O",-25.7101181698358,-9.69191504822218
"CNc1ccc(cc1)C(=C1C=CC(=NC)C=C1)c1ccc(cc1)N(C)C",-0.458288492724066,-33.9492585545676
"CN(CCNC(=O)c1cccc2c1nc1ccccc1c2O)C",10.6590429187549,-33.7907637789697
"O=NN1CC(=O)NC1=O",19.805420328024,11.4636848677698
"Cc1cn2c(s1)nc(c2[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]",35.4274818475287,-18.1872848438809
"OC(=O)CCCCC(=O)O",0.783283405846176,23.4026163720956
"C=CCN=C=S",-6.27793124627299,23.4377971423384
"COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O",-36.6588460957104,-5.06628951056152
"COC(=O)CCC(=O)OC",-18.2796607572146,18.1837446461869
"COc1ccc(cc1)C(=O)/C=C/c1ccccc1",-19.9698661949582,-20.8629063234047
"Clc1ccc2-n3c(CN=C(c2c1)c1ccccc1Cl)nnc3C",0.889235405668866,-2.06803919022744
"OOC(N=NC)(C)C",16.6421677839796,29.218710980126
"O=C(Nc1ccccc1C)CC(=O)C",-6.82698674120753,7.19644564601664
"CCOC(=O)C1=C(C)N=C(C(=C(OCC2COC3(O2)CCCC3)O)C1c1cccc(c1)Cl)C",27.3468780485137,-8.05602502782011
"Cc1ccc2c(c1)C1C(C)c3cc(C)ccc3N(C1=N2)C",-6.09164842349665,-26.0364144275607
"CC/C=C/C=C/C=C/C=C/C=C/OCC(c1ccccc1)O",0.238144336865399,45.895265208699
"CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC",-16.5800025817408,22.866841749146
"CC(c1cc(cc(c1N)C(C)C)c1ccccc1)C",4.29639905357516,-22.3448060622685
"O=S1(=O)c2cc3ccccc3c3c2c2c1cccc2cc3",-8.07013307707303,-36.4513377523236
"O=Cc1ccc(cc1)C(=O)ON(C(=O)c1ccccc1)OCc1ccccc1",-19.4626021163216,6.1983874966809
"O=CC1=C2CC(CC2(O)C(C2(C1(C=O)C2)C)O)(C)C",-16.3118295090641,44.149589640516
"Brc1cccc(c1)[N+](=O)[O-]",18.2875203915489,-13.2089041621367
"Cc1nc(C)cc(c1)c1cc2c(cc1F)n1c(n2C2CC2)cc(=O)n(c1=O)O",34.2935818911963,13.7573519487278
"ClCCN(c1ccc(cc1)c1[nH]c2c(n1)cc(cc2)CCCCCCc1nc2c([nH]1)ccc(c2)N1CCN(CC1)C)CCCl",39.3524564307247,-2.23834922782732
"Cn1c(N)nc2c1cc1ncccc1n2",47.1971303021171,-11.3794511328667
"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",-22.8910193222328,26.0253595153058
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl",-19.6188285495302,11.381021602338
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl",-19.6188268802127,11.3804602250953
"OC1CC=Cc2c1cc1ccc3c4c1c2ccc4ccc3",-1.71573304766935,-50.8208362870255
"COc1ccc(cc1)C(C=C)O",-29.7033407789513,-7.07778248097725
"BrCC(=O)N(Cc1ccccc1)C",-8.71702914602696,10.1573541298868
"Oc1ccc2c(c1)cccn2",17.1834956188109,-31.8795417018646
"S=C=S",15.1571258201353,22.7886089032681
"CCO[Si](OCC)(OCC)C",8.69926680264184,32.9680540460167
"O=CN(c1ccc(cc1)c1ccccc1)O",-0.0394504857708543,2.24860151457415
"OCC1=CCN2[C@H]1[C@H](O)CC2",-39.6178538681119,12.3194309961339
"CCOC(=O)c1[nH]c2c(c1/N=C/c1ccc(cc1)[N+](=O)[O-])cccc2",13.2396149760803,-41.2562474257628
"CC(=O)OC1C(OCC(C1OC(=O)C)OC(=O)C)Nc1ccc(cc1)C(=O)O",24.5516392547638,-5.60572085392789
"CCN(C(=O)N)N=O",21.2840269887326,11.0022056565308
"[O-][N+](=O)c1cc2[nH]c3c(c2c2c1cccc2)c1ccccc1c(c3)[N+](=O)[O-]",23.6486820829444,-23.5493435896699
"Cc1cccc2c1cc1ccc3c(c1n2)cccc3",22.2952645373486,-37.4784461176918
"c1ccc2c(-c3cc4C5OC5c5c(-c4cc3C3C2O3)cccc5)c1",-23.2059377837655,-41.1782434236596
"BrC([N+](=O)[O-])(Br)Br",26.3710363309077,38.1746177870361
"OCC1OC(CC1O)n1cnc2c1ncn1c2ncc1",45.6240199424609,15.8612893875367
"O=C(C(=C)C)OCCOCCOCCOC(=O)C(=C)C",5.6473996979858,49.6552261153522
"NC(=O)OC1CO1",-0.141244539242054,15.5665524611102
"Clc1cccc(c1)NS(=O)(=O)c1cccc2c1nccc2",14.2151977705137,-27.5827803028301
"[O-][N+](=O)c1cnc(n1C)C",32.5935296241469,-8.57897578674174
"CCOc1ccc(cc1N)NC(=O)C",-5.08984141999526,3.49988866897434
"CN(Cc1ccccc1)C",-12.4442507357581,-12.452565383856
"C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=O)O)[C@@H]1C",-8.52398750256387,39.6746597478017
"CCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O",-1.57901052813808,26.6571076170836
"O=C1NCNC(=O)N1",18.8276772045312,10.5696749156948
"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",19.9374283284179,45.758089246897
"CNc1ccc2c(c1C)nc(c(n2)C)C",46.7253343190798,-2.98491388434576
"ONc1oc(c(c1c1ccccc1)c1ccccc1)C(=O)OC",-4.12013638734641,-36.0212268597241
"OC1c2cc3ccccc3c3c2c2c1cccc2cc3",-18.2186839288664,-38.4935230463401
"COC(=O)c1oc(c(c1Cl)Cl)N",31.5875203000987,25.7769832432084
"C1CC2=CC3C(C=C(C1)O2)O3",-1.37627451670504,42.7068489427899
"CC[N+](=NC)[O-]",17.9105135345535,25.59051815136
"O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1",-4.82874849695366,7.40177523513245
"CCCNc1c(ccc(c1C(=O)O)Cl)[N+](=O)[O-]",11.7628025163019,-7.76790686423605
"c1ccc2c(c1)c1ccccc1c1c2cccc1",-7.79303169644924,-35.8228143031903
"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",-48.116876783808,2.30385262623178
"OCc1c(N)cccc1[N+](=O)[O-]",21.8512967721102,-8.23636897868852
"[O-][N+](=O)c1c(O)cccc1[N+](=O)[O-]",15.1076692511653,-9.6680540342484
"ClCCOCCCl",14.2948954475154,36.5245437173377
"O=CNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]",32.8409621132349,-4.15326216171982
"Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2",22.6264500029974,-38.3446238925818
"[O-][N+](=O)c1cccc2c1nsc2",29.5465273538486,-18.9674844799911
"[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])C",19.3532082394293,-7.89253098747937
"CC(CO)Cl",16.4700801824189,36.921413238489
"CC/C=C/C=C/C=C/C=C/C=C/OC",-0.273434848363349,45.5740740523202
"CCCCCN1C2C1c1ccccc1-c1c2cccc1",-25.5180805808051,-31.7103976487577
"CCCCN(CCC(=O)C)N=O",24.8452330784158,28.6519227372363
"Cc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",-17.5625582995032,-35.3065420320989
"COC1=CC(=O)c2c(C1=O)c1-c(c([nH]2)C)c2c(n1)cccc2",27.1004466225891,-42.0800116002132
"[O-][N+](=O)C1=Cc2c3c1cc1cccc4c1c3c(cc2)cc4",-8.35273105326427,-44.6700848990764
"ONS(=O)(=O)c1cccc2c1nccc2",15.3606585122084,-28.4993796597812
"COc1c2c(O[C@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)c(CCC(O)(C)C)ccc1O",-40.4015646991161,-26.6562834994422
"O=C1c2ccccc2C(=O)c2c1ccc(c2N)N",-40.8102783969575,-15.3403587642062
"O=NN1CCCC[C@H]1C",24.979833005512,27.1335431501767
"Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)[N+](=O)[O-])O",11.5755224521864,-7.01430756802633
"OCC1OC(C(C1O)O)n1cnc2c1ncn1c2ncc1",45.7303879998193,16.0139037623543
"ONc1cc(ccc1C)[N+](=O)[O-]",19.1736488115869,-11.6407336674779
"Cc1cccc2c1nn[nH]2",41.0524990660338,-15.8137941101605
"[O-][N+](=O)C(C(O)C)C",25.2386809437303,37.8301903578614
"CC(=C)OC(=O)C",-20.7511883489619,20.1184450824947
"NCCNC(=O)c1ccc(cn1)Cl",13.0266914886379,-0.915392077372421
"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",-39.97556600364,-5.91060131676855
"c1cc2C=Cc3c2c(c1)cc1c3c2ccccc2cc1",-7.27473268798284,-43.4689183796982
"CC(=O)Nc1cccc2c1-c1ccccc1C2",-6.6281736915262,1.79895712066511
"Cc1c(C)c(Br)c(c(c1Br)Br)Br",-11.5821117473488,-18.0490697457742
"ClCCN(c1ccc(c2c1oc(c2)[N+](=O)[O-])OC)CCCl",28.0449242930777,-11.9275324877279
"ONc1ccc(cc1)Oc1ccc(cc1)NC(=O)C",-3.68519440562545,4.71282157069982
"OCC1OC(SC(=S)N(CC)CC)C(C(C1O)O)O",6.90496850096681,39.4284848571758
"O=CN(c1ccccc1)O",-0.00732193037391307,2.32405650192986
"CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC",-14.8149449172475,23.8984861725193
"Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1",1.88406953526882,3.84775951868077
"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",-24.6510766961517,39.3366041226152
"CC(=C)C(=O)OCCO",5.60729031158575,49.6618854588903
"OC(COc1cccc2c1OCC(C2)O)CNC(C)C",-33.3447135060174,3.79077892509457
"Nc1ccn(c(=O)n1)[C@@H]1CC[C@@H](O1)CO",42.9959216542815,17.8460397612966
"Clc1cccc(c1)c1nc2c(o1)cccc2",9.98985539459483,-37.8557985885707
"Nc1cccc(c1)O",2.61238348369242,-16.8659508016952
"CCOS(=O)(=O)c1ccccc1",-15.6232391064331,-21.0506929118305
"COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",-1.83962078116473,-38.6001101406004
"Fc1cc2cccnc2c2c1cccc2",18.560449213951,-29.608979956368
"N/N=C/1\N=NC=C2[C@@H]1C=CC=C2",-4.05590524875596,49.2801961873514
"[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl",13.7342481823538,-6.27875773449583
"CCC(C)C",1.40290231064454,30.1826205455214
"[N-]=[N+]=NCCC(C(=O)O)N",3.13744951501148,17.3316134554597
"OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C",-20.0174927398808,39.6997189044751
"NNc1nncc2c1ccnc2",31.6430979423547,-12.4396200647439
"[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]",16.3841410825498,-12.4404555007242
"Nc1cccc2c1C(=O)c1ccccc1C2=O",-40.8824117590801,-15.2808512566406
"[O-][N+](=O)c1ccc2c(c1)/c(=N/C(=O)c1ccccc1[N+](=O)[O-])/sn2C(=O)c1ccccc1[N+](=O)[O-]",42.1814798347284,-30.8079263218566
"Brc1cc(Br)c(c(c1)c1cc(Br)cc(c1O)Br)OP(=O)(O)O",-12.5539546946871,-19.9636147137246
"Cc1cc(C)c2c(c1)c(C)c1c(n2)c2ccccc2cc1",22.9178006365931,-38.2794160571355
"CCCC[C@H](COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC",-15.886987253156,7.08069174004837
"COc1ccc(cn1)N=Nc1ccc(cc1)N(C)C",0.629049903174345,-28.3070744890011
"O=c1oc2cccc3c2c2c1cccc2cc3",-11.2285792562506,-37.4507839701712
"NC1=N[C@@H](CS1)C(=O)O",2.88611336213624,23.1815583342124
"[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])I",16.0196899203887,-13.503684623966
"Nc1nc2-c3cccnc3CCc2s1",13.6760709420149,-30.3731000662881
"Nc1c(C)cccc1O",-4.6249015767484,-17.7263924991791
"Nc1ccc2c3c1ccc1c3c(cc2)cc2c1cccc2",6.86168042603174,-22.5717569375549
"[O-][N+](=O)c1ncc2c(c1)c1cc(cc(c1[nH]2)[N+](=O)[O-])[N+](=O)[O-]",32.748272806696,-19.9501912436514
"OCCOCCOCCO",9.18457225646318,34.4479347415226
"CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC",4.06321538845972,32.4687048157302
"CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",-14.7934701822265,4.82030486133637
"CCCCCCCCCCCC(=O)NCCO",-3.79592256942695,16.800995109322
"CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C",-17.0594637705502,40.4293000368631
"Cc1cccc2c1c1ccc3c4c1c(c2)ccc4ccc3",-17.5220505034759,-35.7728054752691
"CNc1ccc(cc1)N=Nc1ccccc1",0.575578203698686,-24.9627894410252
"Nc1cc(C)c(c(c1C)[N+](=O)[O-])N",18.4245185922804,-8.36811238689995
"CN(C(=O)Nc1ccc(cc1)Cl)C",14.8941750036002,6.88616984356017
"[O-][N+](=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]",-9.24759969422392,20.8040270525813
"CCOC(=O)C(NC(C(=O)N1C2CCCCC2CC1C(=O)O)C)CCc1ccccc1",-13.4261366691887,17.2198135813522
"ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl",3.76952610006149,-5.12790854124826
"C1CC[C@@H](NC1)CC(C1CCCCC1)C1CCCCC1",-2.61658011657953,34.242601101503
"ClC1=C(Cl)C(=O)C(C1=O)(Cl)Cl",-7.94511035640653,43.6739103839542
"CCOC(=O)C(=NNc1ccc(cc1Cl)c1ccc(c(c1)Cl)NN=C(C(=O)OCC)C(=O)OCC)C(=O)OCC",7.09939884077671,-25.5829336040589
"CN(c1ccc(cc1)/C=C/c1ccccc1)C",-3.24055512162864,-27.6206543439552
"Nc1cc(nn1C)C1CC1",47.971679015426,4.43041788478762
"OC(=O)[C@H](Oc1ccc(cc1C)Cl)C",6.66182637102932,2.32578795561464
"OCCCCN(N=O)CC",23.6416293603164,28.2282796923835
"O=C(NS(=O)(=O)c1ccc(cc1)C(=O)C)NC1CCCCC1",34.1316628021745,1.97321475030233
"[O-][N+](=O)c1ccc2c3c1c1ccccc1c1c3c([C@H]3[C@@H]2O3)ccc1",26.4450386257438,-17.4163787188645
"CCOC(=O)C(=C)C#N",8.237396921704,52.2393957643931
"OCCNc1nc(nc2c1cccc2)c1ccc(s1)[N+](=O)[O-]",31.669302094961,-24.9988666452816
"Cc1ccc(cc1)NN=NCc1ccc(cc1)[N+](=O)[O-]",10.396818505857,-18.0348424011089
"CC(N=C=NC(C)C)C",-2.762540367882,36.1885578204098
"Nc1ccc(cc1)/C=C/c1ccc(cc1)Cl",5.54246572987255,-8.96740797331367
"c1ccc(cc1)Nc1cccc2c1cccc2",5.79296281416411,-23.1860089563857
"N#[N+]c1nc[nH]c1C(=O)N",41.9433997592265,-0.0255940890162873
"c1ccc2c(c1)c(OCC1CO1)ccc2",-29.9884527996981,2.37196429266641
"Oc1ccc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)C)cccc2",0.620778566696565,-41.609882401199
"O=C1NC2(C(=O)N1CCN1CC1)CCCCC2",12.6538100846696,28.3146617284081
"OC1C2OC2c2c(C1O)ccc1c2cccn1",11.4192354451778,-52.501030483201
"OC[C@@H](CCl)O",7.93393162448789,40.0447714111638
"CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C",-24.2781062988194,26.1476102355766
"CC(=O)c1ccc(c(c1Cl)Cl)Cl",6.37694724202881,-4.07118415675522
"Cn1c(N)nc2c1cccc2",44.3496958918311,-7.32272854377908
"OC1COC2(C1OC(=O)C2(O)Cc1c[nH]c2c1cccc2)O",18.0737915429671,-40.084868685074
"c1ccc2c(c1)cc1c3c2cccc3C=C1",-7.1247335304393,-43.8289933703301
"O=Cc1ccc2c(c1)OCO2",-25.857574062053,-9.203039541949
"COc1ccc2-c3c4OCOc4cc4c3c(C(=O)c2c1)ncc4",-30.8796185697291,-15.2209592916929
"CC(=O)Nc1cc(ccc1N=Nc1cccnc1)N(C)C",1.2882273284944,-28.1391830890329
"CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC",7.25363012530227,-10.3754044867081
"BrCCCCCCCC(=O)O",0.207631668747739,23.7365637454246
"Nc1ccc(cc1F)c1ccc(c(c1)F)N",5.70724019489154,-19.4341678927159
"O=C(c1ccccc1N)OCCc1ccccc1",-12.7230273728812,3.5999385704155
"Nc1c(Oc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O",-40.9198932266109,-12.9120818147248
"Cc1ccc(c(c1)C)N=Nc1c(O)ccc2c1cccc2",-0.833498223934018,-41.644609150382
"OCc1c2ccc3c4c2c(c2c1cccc2)ccc4ccc3",-14.7582072876107,-41.4740131878593
"OC1C=Cc2c(C1O)cc1c(c2)c2ccccc2cc1C",1.20101058091992,-52.7514870821385
"Clc1ccc2c(c1)nc1c(n2)cc(c(c1)N)N",38.9305353310953,-9.23649501994801
"Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl",-1.17933610324546,-25.2285706849512
"Nc1cccc2c1snc2Cl",16.6102963400839,-21.3865087530359
"c1ccc2c(c1)cc(cc2)OCC1CO1",-29.6994614307079,2.28034748904226
"O=NN(CCN(C)C)C",22.4107805722505,26.1216527916612
"Cc1ccc2-c3c(Cc2c1)cc(cc3)C",-17.7586153079689,-31.9412821279371
"COC(=O)c1ccccc1",-13.1803447757253,1.61131097353663
"O=NN(Cc1cccc(c1)C(F)(F)F)C",-12.4801011812641,-4.23854684528581
"O=Cc1cccc(c1Cl)Cl",0.997783942831534,-3.66215904539409
"CCOc1ccc(cc1)NC(=O)N",17.0503549007179,7.49441924344534
"OCc1ccc(cc1[N+](=O)[O-])N",21.6037199224074,-7.98833983663028
"O=CN(c1ccc(c(c1)Cl)Cl)O",0.336793680814954,2.66658818300855
"Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N",-42.0378356809455,-15.7423719388112
"Oc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",25.6199446446667,-21.5901822547444
"O=C1C=C(C)C2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C",-21.0303605769824,37.0704865209935
"N#N=NCC(Cn1cnc2c1ncnc2Cl)O",45.1403140655867,13.2244002889404
"O=C1c2ccccc2-c2c3c1ccc1-c4ccccc4C(=O)c(c31)cc2",-26.8993537611761,-24.1841490830618
"OCc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2",22.4829877208622,-38.6446164733689
"[O-][N+](=O)c1ccc2c(c1)c1c(C)ccc(c1[nH]2)C",30.3399422406125,-22.2332248266733
"COc1ccc(cc1)C(=O)n1ncc(c(c1=O)Cl)Cl",2.37214375542292,1.03620746239666
"CCC1OC1c1ccccc1",-26.1479963624576,-6.3588314653715
"CC(Oc1ccc(cc1)Nc1ccccc1)C",3.29157935610381,-22.6460062031359
"[O-][N+](=O)c1ccc(o1)/C=N/n1cccn1",34.0085008233637,27.6401858827477
"O=C1CC[C@@H]2c3c1c(O)ccc3-c1c3[C@@]2(O)[C@H](O)CC(=O)c3c(cc1)O",-23.2709217367928,-19.7749896485175
"[O-][N+](=O)C1=Cc2c3c1cccc3cc1c2ccc2c1cccc2",-8.39791378567609,-44.6501125884112
"OC(=O)Cc1ccc(c(c1)O)O",-23.1639652431939,-4.90083141663174
"ONC(=O)CNC(=O)c1ccccc1",-8.91726248393801,-3.80806930265401
"FC(=C(F)F)Cl",23.392983161081,20.2201746685515
"CN1[C@@H](CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N",28.8182204530921,3.91696425918336
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2cc([N+](=O)[O-])c2c1cccc2",-0.238030898394727,-52.3406451532253
"O1CCN(CC1)SSN1CCOCC1",10.4335133891414,31.9161714858992
"CC(C(=O)N(c1ccc(cc1)Cl)O)C",-0.436228322100388,3.96044406378069
"OCCN(c1nc(nc2c1cccc2)c1cccs1)CCO",31.6294876982302,-25.0943893909372
"OCCNCCn1c2-c3ccccc3C(=O)c2c2c(c1=O)cccc2",-26.4112866080406,-23.6506298347779
"CCOC(=O)CNC(=O)C=[N+]=[N-]",-14.2343761656512,18.7239875344778
"Nc1ccc2c(c1)ccc1c2cccc1",5.0823615552774,-21.0692538993513
"C1C[C@H]2[C@@H]([C@H]1O[C@H]1CC[C@H]3[C@@H]1O3)O2",-0.204028407581005,38.0308147118064
"Nc1ccc(cc1)Oc1ccccc1",3.4965459312004,-15.6443411483128
"NCCCN1CCN(CC1)CCCN",8.73123816339758,28.6705958415197
"CCOC(=O)N(C)C",17.5988956398892,14.1401132145975
"Cc1cccs1",10.5390308279833,-23.2899503308292
"Cl[Si](Cl)(Cl)Cl",19.9374007468322,16.9623446381774
"CO",17.3647335393101,21.9761754920867
"Nc1ccc(c(c1)C(F)(F)F)Cl",3.88917088618271,-8.6281201092392
"CC=C",-6.70691327023432,30.0945446402793
"BrCC(=O)Nc1ccc(cc1)C",-5.84734706294456,6.86507989161695
"CC(NC(=O)/C=C\c1ccc(o1)[N+](=O)[O-])C",33.8296232177815,29.9510020214648
"COc1cc(CNC(=O)C(Br)C)ccc1OC",-7.72071878947592,10.9325438149973
"Oc1cccc2c1ccc1c2cc2c3c1C=Cc3ccc2",-7.34185892981127,-43.1854174332107
"[N-]=[N+]=NC[C@H](C(=O)O)N",3.05571721101943,17.3973089665638
"CC(=C/C(=N/Nc1nncc2c1cccc2)/C)C",25.6674868845375,-27.502376597521
"CC(=O)NC(C(=O)O)CSCCCl",6.47356117778518,11.2193244448553
"[O-][N+](=O)c1ccc2-c3c4c(-c2c1)ccc(c4ccc3)[N+](=O)[O-]",22.3406116663836,-18.1481767685819
"CCCCCCCCCCCCCCCCCC(=O)O",0.210091392651016,24.3074653544525
"[O-][N+](=O)c1ccc(cc1)SSc1ccc(cc1)[N+](=O)[O-]",16.51587673861,-13.248330019135
"CCc1ccco1",-12.4981898906646,15.2920823129263
"Cl/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/SCc1ccccc1",1.60105781360806,14.7063501120811
"OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O",-43.9753939308077,12.2148065843013
"c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2",4.938695356499,-23.2487579293174
"N#CC(=Cc1ccccc1Cl)C#N",-0.400216554029677,-4.22483323926733
"Brc1ccc(cc1)C1OC1C(=O)c1ccccc1",-21.3393355078547,-14.7988822061599
"ClCCN(P1(=O)OCCC(=O)N1)CCCl",16.6564268273842,32.3953960213759
"BrCC(c1ccccc1)Br",-11.2211892927028,-10.4491843320641
"O1CCOC2CCCCC2OCCOCCOCCOC2C(OCC1)CCCC2",0.680428066261042,36.9406787458966
"[O-][N+](=O)c1c(C)c([N+](=O)[O-])c(c(c1C(C)(C)C)[N+](=O)[O-])C",20.0395720167525,-6.46138827680815
"Cc1c(N)c(C)c(c(c1C)N)C",-4.51820754842281,-19.5602031589709
"c1ncc[nH]1",43.9966603487266,0.37609768463026
"Cc1ccccc1NS(=O)(=O)c1cccc2c1nccc2",14.2370428926952,-27.6127088556903
"OCc1c2ccc3c(c2c(c2c1cccc2)CO)cccc3",-14.984789865962,-41.457244538264
"BrCC(=O)c1cccc(c1)OC",-20.652888797508,-16.2209092310824
"O[C@@H]1C=Cc2c([C@@H]1O)c1cc3ccc(c4c3c(c1cc2)CC4)C",2.17440908346083,-51.2152014322041
"CC(=O)Nc1cccc2c1ncc(c2)F",14.9872460365261,-32.3982757069656
"Nc1ccc(cc1)/C=C/c1cccc(c1)N",-1.66291734965952,-14.1798098997175
"CC(OC(=O)/C=C/c1ccc(o1)[N+](=O)[O-])C",32.5640668157977,29.7296105673639
"O=C1C=C(O)c2c(C1=O)cccc2",-22.2394034423126,-24.0965488225539
"O=C1C=C(O)c2c(C1=O)cccc2",-22.2394818192024,-24.0963379255253
"Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3",-8.70314260538771,33.9726932778892
"[O-][N+](=O)c1cc(ccc1C)C(=O)O",10.8417831624831,-15.8380749178538
"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",-19.3374901807716,33.6338641920147
"On1nnc2c1cccc2",41.5755790534338,-16.0850221196476
"CCc1c(Br)c(Br)c(c(c1Br)Br)Br",-11.5905335712706,-18.0629085995493
"O=C1C=CC(=O)C=C1",-9.88596082662444,38.2017402156137
"ClCl",16.7928525169912,16.9989786603976
"Oc1cccc2c1cccc2",-14.1631552221948,-27.264565229793
"Oc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)O",-40.0234498134735,-11.6757689970074
"O=Cc1ccc2-c1cocc2COC(=O)CC(C)C",-25.7028865817358,-21.0056908808207
"O[C@@H]1[C@@H](O)[C@H]2O[C@]32c2c1cccc2-c1c3ccc2c1cccc2",9.5657061733214,-55.6098475919735
"CCCCOCCOCCOCc1cc2OCOc2cc1CCC",5.3297076292195,33.6332745662318
"Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C",-17.9485899540536,-5.84421706816371
"ClCC(CCl)(CCl)CCl",14.5621031827728,34.6691712154164
"OC1C=Cc2c(C1O)c1sc3c(c1cc2)cccc3",2.66345373562461,-52.5912385655519
"C=Cc1ccncc1",16.4832781513586,-1.08562116862273
"CCCCCCCCC(CCC(CC(C(C(CC(=O)OC)Cl)Cl)Cl)Cl)Cl",-17.260162383022,25.1826522792509
"COP(=O)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC",19.4039472386711,-4.49043657727227
"CC(NCC(c1ccc2c(c1)cccc2)O)C",-25.2215431957605,-3.31942584532252
"N[C@@H]1CC[C@H](CC1)N",-1.22415196593646,33.4457515910495
"ONc1nc(N)nc2c1[nH]cn2",46.8530101060877,11.2162115340196
"[O-][N+](=O)c1cccc2c1oc(=O)c1c2cccc1",20.4644847702326,-21.8840165939528
"Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@@]1(Cl)[C@@]1([C@@]2(Cl)[C@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl",21.0749769942627,44.3577898002267
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"CNC(=O)ONC(=O)C",16.809728778495,11.2152859333998
"Cc1ccc(c(c1)N)[N+](=O)[O-]",19.0270201115256,-10.1108214184256
"Cc1ccc2c3c1CCc3c1c(-c3ccccc3C3C1N3)c2",-23.6296469321325,-36.218357987693
"Fc1ccnc2c1cccc2",19.4539529123085,-30.5622589652963
"CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC",9.47543561289208,-45.4361461934843
"Cc1cccc(c1O)C",-19.5997956414387,-4.86523689002662
"COCOC",7.60805069503564,35.5985734961718
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"CCOC(=O)CNC(=O)C(Br)(C)C",-14.2427515895841,18.7037243269084
"Oc1ccc(nn1)O",38.5962572584783,8.72275520869746
"Cc1c(C)cccc1N",-3.1907504168226,-20.0113754898767
"Oc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",14.4998259008519,-10.2828705283835
"N#Cc1ccccc1C",-7.70250909410987,-13.8183850495481
"COc1ccc(cc1)CC=C",-28.5422922762589,-7.24290997961108
"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",-46.9498233779196,-5.6840004293149
"CCOC(=O)NNc1nncc2c1cccc2",25.6736507653176,-28.0671827678107
"[O-][N+](=O)c1ccc(o1)/C=C/C(=O)NCCCC",33.8274052157533,30.1617403635958
"CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C",-22.800383483306,38.9294310969934
"OCC(CO)O",7.51349451066316,40.079556170739
"O=Nc1ccc(cc1C)OP(=S)(OC)OC",19.737683419157,-3.94323739263565
"O/N=C/C1N(COCCC([N+](=O)[O-])(C)C)C=CN1C",24.4652241830011,35.4835266121177
"O=C(C1OC1c1ccc(cc1)Oc1ccccc1)c1ccccc1",-21.3769718015088,-14.7304237488492
"CN(N=Nc1ccc(cc1)Cl)C",-0.535694475405896,-11.6308796073204
"CCCCCCCCCCCCCCCCCCCC",1.90928046839077,29.5869305268226
"OC(=O)c1ccccc1Cl",0.321064330785654,-5.13540467932151
"NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C",0.663704517655435,-1.72446966906486
"CCCC/C=C/C=C/C=C/C=C/C=C/OC",-0.927073978537079,45.4845140426066
"CCCCOS(=O)(=O)C",-6.08148684317461,20.0076672053871
"[O-][N+](=O)c1ccc2c3c1CCc3ccc2",24.7377365969772,-14.3805623383989
"Nc1ccccc1",2.68322884300988,-19.4240404899433
"Oc1ccc2c(-c3ccc(c4c3c(C2=O)ccc4)O)c1",-27.4607947315759,-24.0672876133462
"N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl",-8.15426649404763,40.7163975756601
"CCOC(=O)N",17.5767102578405,14.1605693051937
"c1ccc(cc1)CN1CCN=N1",22.3354311697751,22.3512569669558
"O/N=C/C1N(CCS(=O)(=O)C)C=CN1C",24.1682400573156,35.0242888993728
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N",43.8748344757109,17.1140173712629
"BrC(C#N)Br",-8.35834622131832,26.1083512828864
"Clc1ccc(cc1)c1nc2n(c1[N+](=O)[O-])ccs2",35.5128566193985,-18.0980527520152
"CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCNCC1",29.0620241608705,13.0987954183096
"O=NN1CCCCCC1",24.3657805113301,27.5015031606091
"Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]",22.8664210540788,-20.8406076502921
"FC(c1ccc(cc1)Cl)(F)F",2.82147730587331,-6.48820005803209
"O=CC(=O)C",-9.31024398930424,43.1025945255199
"Clc1ccc(c(c1)Cl)[N+](=O)[O-]",12.3424131603709,-5.99240913263692
"CN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C",0.0280504132638317,-34.9803414346645
"CC(=O)Oc1c(OC(=O)C)c2c(ccc3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",26.3850441650176,-20.3688793154708
"CCCCCCCCCCCCc1ccccc1",-20.818696202912,0.41416267483212
"COCN(c1c(CC)cccc1CC)C(=O)CO",-12.0565639798981,8.81755163391591
"CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C1=C2C(=O)C(C1)C",-12.1719521682862,47.9617278671464
"Clc1cccc(c1)[N+](=O)[O-]",11.977973187076,-6.81081818175602
"OCc1occ(c(=O)c1)O",-26.293768323196,-19.2412853038971
"Oc1ccc(cc1)Cl",5.34529171205493,-1.16201741225361
"O=C([C@H]1O[C@@H]1c1ccccc1)c1ccccc1",-21.3096135342823,-14.7632711931432
"ONc1ccc(cc1)Cl",2.3378127344009,-5.46824324185939
"O=C(Nc1ccccc1)N[C@@H]1CCCC[C@H]1C",16.3922048171586,6.13321758220979
"Clc1cccc2c1oc1c2cccc1",7.54950214786245,-30.6270960710672
"[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)Cl",12.364822605646,-5.86453658367319
"CC(=O)Nc1ccc2-c3c(Cc2c1)cc(cc3)O",-6.40467457809453,2.25931688461222
"COC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)COCC1OCC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC",4.85551637053828,39.8016563455981
"O=Nn1cc(c2c1cccc2)CC(C(=O)O)O",16.774421954012,-42.3273007671362
"COC(=O)Nc1nc2c([nH]1)cccc2",38.2207852865827,0.673831525145549
"ClCc1cccc2-c3c4c(-c12)cccc4ccc3",-11.1845114335052,-40.774484020997
"CCCN(N=O)CCC",24.6312244562141,27.7705331128229
"c1ccc(cc1)CNc1ncnc2c1[nH]cn2",48.7899703478476,12.9495688768783
"OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2",15.8119010842998,-30.2175379251774
"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",-49.2280155986523,3.15206404535402
"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",-19.6126826611423,11.345962898243
"Clc1cc(N)c(c(n1)C(=O)O)Cl",7.21600420812324,-7.00488662917015
"COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C",33.8015587380963,6.69967230058704
"COc1cc(OC)nc(n1)N",35.2947146487029,8.44580592323873
"Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C",33.2467067563685,7.06507882644191
"O=C1NS(=O)(=O)Cc2c1cccc2",-6.57525174063192,-4.61151152802058
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O",34.654792850609,6.31053691810666
"COC(=O)c1ccccc1CS(=O)(=O)N",-13.0827223546921,1.60121271836306
"CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C",8.49900403180707,8.68880105492783
"OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1",25.7947156777709,7.06414665386845
"Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C",-3.98765966945883,-1.62043556876095
"Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O",-29.4311104466877,-29.9391108087878
"BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl",24.6322567828278,5.41831289627175
"CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC",43.0867291115863,8.74475791396416
"CCCCc1c(=O)nc([nH]c1C)NCC",43.0785730115344,8.74294298991883
"CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C",17.2957033972507,4.93299993372854
"CCOP(=O)(SC(CC)C)SC(CC)C",12.3253925888138,15.263043998296
"ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl",-5.68817957436356,14.1597243992858
"Cc1ccc(c2c1cccc2)C",-18.413568987305,-34.2038060040615
"CC1=CC1",-9.9680886059812,48.4142857584693
"[O-]C(=O)Cc1cccc2c1cccc2.[Na+]",-20.5533168681145,-34.8238123981632
"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",-49.228753075466,3.14992096985648
"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",-49.2298188682774,3.15247316206558
"CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2",-10.0337730695317,18.0277125977184
"CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O",-14.8433514845461,7.55632281271299
"CSC(=O)c1cccc2c1snn2",-5.11340109238511,-13.0516408385754
"OC(=O)c1cccc2c1snn2",-5.0509968196776,-12.9207344284884
"OC(=O)c1ccc(c2c1snn2)O",-5.02343827469631,-12.8180450556103
"Oc1cc2nnsc2c(c1)C(=O)O",-5.04443134708144,-12.8987362971459
"Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1",14.9472095199457,-11.0770643838338
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O",-19.6114594498351,11.3504799054316
"OC(=O)/C=C\C1C(C1(C)C)C(=O)O",-20.9992801013586,13.5740231185252
"[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+]",31.6567686638665,21.452488500616
"[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3]",30.6018649211293,21.4431075268164
"P",30.3544397803324,21.4388661769159
"[Al]#P",19.3081163653716,19.4974163859354
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C",34.5868461073687,6.77855434750529
"COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C",34.5776620736338,6.79360940381275
"Oc1cc(=O)[nH]c(n1)N",44.7880707387385,8.27299324513868
"CCNC(=O)C(OC(=O)Nc1ccccc1)C",-6.39872916926318,8.49509922009472
"Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C",10.5928414104053,-42.4393241866498
"Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F",10.5924880654022,-42.4382647293833
"CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC",-6.73680569257244,-11.9947252224735
"N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O",-6.74072561132002,-11.9890457788837
"OCC(C1OC(=O)C(=C1O)O)O",4.59296205444443,42.2530960060336
"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",-44.6344112296621,18.3299212037695
"CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC",16.3558025631501,-5.58089325738871
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C",33.785620851168,6.69125681211112
"CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C",-17.2935913415026,-2.8477940352005
"COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC",34.6546524297596,6.25017617864344
"CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+]",-9.82514045280854,-2.48144958096241
"CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C",-9.87122339037985,-2.47392982760922
"COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",-13.8689404843629,11.1516989508815
"COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C",-13.8376356462909,11.0428643620048
"CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O",-13.6465126976243,10.75068781325
"Fc1ccc2c(c1)sc(n2)O",37.0453052363137,-3.57951870905333
"Fc1ccc2c(c1)sc(n2)C(O)C",37.0509944174897,-3.71716520265058
"Fc1ccc2c(c1)sc(n2)C(=O)C",37.0516571431688,-3.55964615692228
"CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C",8.48502239550682,8.69765723879371
"C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C",10.9031190854811,0.426338908991423
"O=C1N(OCC1(C)C)Cc1ccccc1Cl",3.50153199156699,-6.22397676943874
"O=C1NOCC1(C)C",-4.8466674215649,10.75817531987
"COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C",10.2783157105973,0.119357502025838
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl",35.8537083688051,4.06417702376865
"Clc1ccccc1S(=O)(=O)N",28.8033340566895,3.89940799863999
"O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N",34.8772327964559,3.4326257381142
"Clc1ccc(c(n1)C(=O)O)Cl",7.25344101833129,-6.90612651592664
"CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C",11.0596675106039,0.556052672893825
"CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1",-6.39594360765099,8.48530622705881
"O=S1CCOC(=C1C(=O)N)C",-1.22836548215823,12.443983307274
"OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C",7.29846895804061,2.53917603859265
"Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F",-3.08170918198991,-5.79776790869794
"OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F",-3.05210251786084,-6.22711222452206
"Nc1nc(NC2CC2)nc(n1)N",42.5967140080884,5.66139816948695
"CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-]",-0.40198026535474,30.3472236706766
"Clc1ccccc1c1nnc(nn1)c1ccccc1Cl",-5.60543849862102,-38.2162635900815
"CCNC(=O)NC(=O)/C(=N/OC)/C#N",21.2525523314747,8.17071831454112
"O=C1NCC[n+]2c1cccc2",9.3146721767591,-7.03436328601622
"CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O",3.98525010497494,26.0017595817412
"CC(=O)O.CCCCCCCCCCCCNC(=N)N",1.14068660083922,24.8818431085818
"Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl",24.7136116356641,4.6651468540654
"COc1c(Cl)cc(c(c1C(=O)O)Cl)O",6.58296241098774,0.545695610730255
"N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1",-18.3589802720714,10.6288564973516
"NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C",-18.5398693136215,10.7794799286353
"CCOc1snc(n1)C(Cl)(Cl)Cl",-0.257249946448696,8.95881621070813
"CCOc1nc(ns1)C(=O)O",-0.257071281819626,8.95538478198926
"O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1",-4.19001496081863,-4.58095937483674
"N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F",-4.20287002544402,-4.57847535270591
"NC(=N)c1c(F)c(F)ccc1C(F)(F)F",-4.26722376371024,-4.60462204400752
"NC(=O)c1c(F)c(F)ccc1C(F)(F)F",-4.35621702780217,-4.59121269714381
"O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O",-4.18104885197557,-4.56367532192317
"O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1",-4.18407314320428,-4.5732097253704
"OC(=O)C1CC1",2.27541779466852,24.6207002986401
"OCC1CC1",2.68248239556293,32.5350262290293
"CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1",25.0413615417212,5.43255024489442
"OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C",25.0297591732491,5.34750902669837
"OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O",25.0716180552507,5.41348351653408
"Cc1nc(Nc2ccccc2)nc(c1)C1CC1",47.0533791726407,3.42496750313126
"Cc1cc(nc(n1)N)C1CC1",46.6328081460899,3.6653132192521
"Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1",47.1071263940469,3.39530187381208
"OCc1nc(N)nc(c1)C1CC1",46.7823372576309,3.66840798010357
"Cc1cc(nc(n1)O)C1CC1",46.6968122474942,3.62976016350907
"OCc1nc(Nc2ccccc2)nc(c1)C1CC1",47.0862447781227,3.44822145693044
"COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl",-26.4301749326941,-9.9309915007285
"COCCN(c1c(C)cccc1C)C(=O)CCl",-12.4234409046906,10.3009471621476
"COCCN(c1c(C)cccc1C)C(=O)C(=O)O",-12.4376930805935,10.3303087826718
"COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na]",-12.2778863698646,10.5485507552346
"[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C",-11.8956150054933,10.5522798202081
"COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na]",-12.2645263426192,10.8046444529833
"OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O",-13.0188889337193,10.3364304286979
"COCCN(c1c(C)cccc1C(=O)O)C(=O)CO",-12.9154119840754,10.3131358755771
"CCOc1cc(ccc1OCC)NC(=O)OC(C)C",-8.92329562101826,6.08657271145447
"CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C",-17.1635723765268,-0.302615616117897
"CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C",-17.0419010846109,-0.155102171479929
"CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC",-19.5532844088327,-10.5028127224765
"CO/N=C(\c1ccccc1CO)/C(=O)NC",-19.5767996091041,-10.5705091007316
"[O-]P(=O)=O.[Na+].[Na+]",5.75577739829123,20.8366594805346
"O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1",-20.737802260407,12.3019016693806
"Oc1cccc2c1OC(C2)(C)C",-17.6162184022345,-3.16115455600688
"CNC(=O)Oc1cccc2c1OC(C2O)(C)C",-17.055662025622,-3.02065741242683
"COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+]",33.0666005563153,8.65315693876672
"COc1cc(OC)[nH]c(=O)n1",35.3224005559271,8.68318389366132
"COc1cc(=O)[nH]c(=O)[nH]1",35.4002127715253,8.85495331871588
"COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O",33.0527100713966,8.67003578251601
"COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+]",33.0780839293226,8.67114890180954
"COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O",33.0551022195846,8.67173019457737
"COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+]",33.0919644814924,8.65877174494824
"Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F",37.0481608415065,-3.58541735332705
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC",-4.12042338583369,22.7555022872206
"CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C",-4.00753144587503,22.4064102592
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC",-4.0910240526845,22.599679361025
"Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC",-4.06820122036569,22.5630143465479
"CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C",-4.00023164286819,22.1881595912323
"CCOc1nc(NC(=O)N)nc(n1)NC",37.1926237213784,4.99275151003874
"CCOc1nc(NC)nc(n1)N",42.6445110164156,4.94898526854184
"CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O",36.7635521591518,4.98654038511855
"CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC",36.3586273220852,4.98270919904459
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O",36.3274885430707,4.97535385685077
"CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O",36.6992189970511,4.98046620575839
"OC(=O)c1ccccc1S(=O)(=O)N",-2.86868434411624,-9.09718930933312
"CCOc1nc(N)nc(n1)N",42.6734254451614,4.9399413997197
"CCCSP(=O)(SCCC)OCC",12.3184994623222,15.254186375196
"N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1",-11.042992213861,-35.2045750177533
"COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC",-11.5804444534466,1.34339564171806
"OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O",-0.246668799479715,-5.33677124144305
"COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O",-11.4669769925757,1.32217789740822
"COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C",-13.8689375242488,11.1516974355654
"N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br",22.2797826774468,-1.53529138682678
"CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O",22.2896158889531,-1.52440292044302
"Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl",22.6929681604792,-1.04699055363991
"CNC(=O)C1=NN=C([CH]1)Br",11.2785968587085,8.73561787984516
"N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1",22.953333407362,-0.741972427316058
"OCC=C(CCC=C(C)C)C",-9.70412079800479,47.2167089439889
"CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C",22.284100848967,-1.52387721674768
"Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C",22.7612794608888,-0.965845816180524
"Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C",22.9611306218217,-0.74027596609371
"Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1",22.9408866131518,-0.748408438007469
"CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC",-17.2857965451738,-2.88539424814227
"Nc1cn[nH]c(=O)c1Cl",40.3763915938389,-8.97576414632079
"Cn1ncc(c(c1=O)Cl)N",40.3799715141296,-8.96903510652919
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2",-17.2005319932033,-17.7643336933088
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2",-17.2060597794371,-17.776349878539
"O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",-17.1989432402454,-17.7412277301308
"Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2",-17.2235853071168,-17.7816600899476
"ClCC[N+](C)(C)C.[Cl-]",13.8914177642984,35.5051419435971
"COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N",-5.3142955987183,-5.3920020931451
"OC(=O)c1ccccc1C(F)(F)F",-3.45863542174594,-7.4714966851825
"NC(=O)c1ccccc1C(F)(F)F",-6.12610866805345,-4.60277874137704
"CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",34.0706946534445,17.5288833544476
"OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl",34.0737821803303,17.5170587066777
"Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O",34.0299447281002,17.4647554733842
"OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",34.0747066122417,17.5142087417997
"OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",34.0647061057787,17.4887060375148
"OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl",34.0434149614728,17.5332970783025
"OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",34.0730586275237,17.5184380433938
"FC(n1c(C)n[nH]c1=O)F",34.4083439248803,17.3916112204282
"OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl",33.9733445722958,17.461952921703
"COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C",34.0914801746032,17.4916801395598
"OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O",33.9246264449024,17.4390098345892
"Clc1cccc(c1)NC(=O)N(C)C",14.8732148287799,6.78756146304044
"CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C",14.7652868074615,6.95973984994781
"CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC",-2.99992009109034,23.1820982128208
"CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC",-2.96764495816997,23.1422893027601
"CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC",-2.91641326949557,23.0788489846695
"OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O",-2.5290956510382,21.5839627711837
"OC(=O)CC(C1CCCS(=O)C1)CC(=O)O",-2.43049566172592,22.496491108389
"CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C",-22.3311704692514,-3.00954665230884
"OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C",-22.4089413972991,-3.10070862006944
"Clc1[nH]c(=O)c(cc1Cl)Cl",10.6694838712199,4.4875946127288
"COC(=O)Nc1nc2c([nH]1)cc(cc2)O",38.2414874137242,0.629443202649524
"CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C",23.1352999929837,-31.8930737217011
"CC(c1ccc(cc1)C(C)(C)C)O",-15.4114529923604,-7.29788877602385
"O=c1nc[nH]c2c1cccc2",23.3009572978925,-31.8676802692786
"Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C",-16.5846353339589,0.376344737959365
"CN=C=S",-6.26975473744584,23.3841029138444
"CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C",11.0704888321748,0.477943511275827
"O=c1ccc(c[nH]1)C(F)(F)F",1.59568338846547,-8.47010479704278
"Nc1ncn[nH]1",43.4326953311572,3.66354039318941
"N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F",-14.8623011931677,-24.1813750967413
"OC(=O)c1cccc2c1OC(O2)(F)F",-5.50954780226512,-11.3281788659059
"N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F",-5.80219743915346,-11.430062039213
"NC(=O)C(c1cccc2c1OC(O2)(F)F)O",-19.3209018082368,3.74556003214778
"N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F",-19.3145578688708,3.74759183772033
"N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O",-19.3143722506589,3.74665349155205
"OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O",-19.5748916079017,41.5924370937272
"ClOCl.[Cu+2]",30.8878286951102,21.4484081917686
"[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]",31.5402201698835,21.4543554801799
"[Cu].[Cu].O",31.0100652492024,21.4466550052268
"[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O",31.4844243142077,21.4520809048382
"[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2]",17.0362767439927,-29.2111163482958
"[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-]",31.5402215796183,21.4543554667424
"Cl[Cu]Cl",15.526421632074,17.4086947398015
"O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F",13.6763669715996,4.11159065835442
"NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F",13.6045148258653,3.85059791355611
"Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F",13.4853033259333,3.5862301443568
"CNC(=O)Nc1cccc(c1)C(F)(F)F",16.2282737349445,6.71234362480302
"[O-]P(=O)(OC)O",12.0669147431806,18.1226241366795
"CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl",24.1495680979635,5.89550356236546
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O",0.737865498896345,-5.15742406226095
"c1ncn[nH]1",27.4280630453195,6.24120739258872
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1",23.9546588145838,6.19229320151569
"Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O",24.1949107552588,5.82809746478834
"CNC(=O)CSP(=O)(OC)OC",10.5538290248383,16.9834895575437
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F",13.9732031980186,4.75457527566147
"Fc1c(N)cc(c(c1Cl)F)Cl",9.59793784452295,-3.39881571962459
"NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F",14.2010332072013,4.84021653880786
"[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+]",3.85990807062741,18.6202153287654
"CC(=O)NC(C(=O)O)CCP(=O)(O)C",6.43436981062398,11.2906083188249
"OC(=O)CCP(=O)(O)C",3.68074894227037,19.0621826484478
"OC(=O)CP(=O)(O)C",3.70078222887602,19.1698320929377
"COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl",34.216065350324,6.19548475314722
"OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C",32.0629156311211,7.70822911391418
"COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl",32.5594034756142,8.02384275442082
"Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F",24.4739063699014,5.45347123291106
"OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1",24.6210428160583,5.47491103131032
"OC(=O)Cn1cncn1",26.2877335998986,5.9410317311206
"Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F",24.5021466317432,5.4601294899379
"Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F",1.56665504164575,-7.57901620118505
"NC(=O)c1c(Cl)cccc1Cl",1.92729096746124,-2.63876563863998
"OC(=O)c1ncc(cc1Cl)C(F)(F)F",1.77864470759037,-8.52235013888516
"NC(=O)c1c(Cl)ccc(c1Cl)O",2.0695449172178,-2.52486801589094
"CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F",1.75197253937137,-8.55231814368872
"OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F",-3.04698513363922,-7.32949306653802
"Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F",-1.64932144742795,-7.17437717888544
"O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C",-0.558673974026109,-7.93766686640101
"OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C",-0.767925451320325,-8.06064480126701
"O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O",-0.5909950820691,-7.89492138185584
"OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O",-0.888155849575753,-8.24317688608937
"O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C",-0.613706843501356,-7.81820807331921
"Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F",-4.01796871912572,-1.61567407879564
"Cn1nc(c(c1)C(=O)O)C(F)F",-4.08181190674831,-1.87609222102164
"FC(C1=C(C=N[N]1)C(=O)O)F",-6.09277796639597,40.1136641421532
"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",-3.92498836827022,-1.46937091361213
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC",35.9274518940322,4.07700447917996
"COc1nc(C)nc(n1)N",42.0886189115589,4.66181996015526
"OC(=O)c1sccc1S(=O)(=O)N",29.8064765053463,5.39979823492223
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O",35.9238800703685,3.98269657446397
"NC(=O)Nc1nc(C)nc(n1)C(=O)C",36.8504412154553,3.38560192362215
"O=C1NS(=O)(=O)c2c1scc2",35.7360938162472,3.09902852502518
"Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O",35.9337757840452,3.928370348145
"COC(=O)c1sccc1S(=O)(=O)N",29.8224572440915,5.41285621372897
"[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C",27.0932644445776,20.5197338609283
"[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl",26.9959873429219,22.0195601835605
"CN1COCN(C1=N)Cc1cnc(s1)Cl",27.0923443520772,20.529549164264
"COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F",15.718112108168,-24.3987474610313
"Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F",15.7204553514975,-24.4010183224406
"OC(=O)c1n[nH]c(n1)S(=O)(=O)N",28.6995890369134,5.99591543479708
"NS(=O)(=O)c1ncn[nH]1",28.606840668958,6.00788760378666
"Oc1cccc2c1OC(C2O)(C)C",-17.5639594988438,-3.17508171610598
"Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1",24.5416199981965,5.46579965993864
"N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O",-6.67490586008395,-11.9634667051377
"COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C",-13.8376046542362,11.0428663824686
"COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C",-13.8408648239451,10.9402113334979
"OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C",-13.65678472575,10.6704024565258
"CC(N1C(=O)SCN(C1=O)c1ccccc1)C",17.2840178394366,4.92961226781208
"CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C",16.5096062221754,5.52351174906082
"CC(NC(=O)Nc1ccccc1)C",16.55554642172,6.19368810948674
"CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C",16.5072970260133,5.51010405072282
"OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl",34.0405493210397,17.5221969425976
"CCS(=O)C(CC(CC(=O)O)CC(=O)O)C",-2.23292356624572,22.3627674332867
"CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C",-3.83815752496412,22.2403003597329
"Brc1nn(c(c1)C(=O)N)c1ncccc1Cl",22.2864188400166,-1.51493937483375
"C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O",11.2982485050715,0.446035896389668
"C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1",21.0011248749621,4.64017737994077
"CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C",20.0213484651626,-33.0373783028508
"[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl",19.5689648701896,2.39145647459581
"CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C",25.2125144826826,5.79132496870259
"CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC",-19.5367673637543,-10.4438695994079
"CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O",-19.5767741320062,-10.4795967197017
"CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O",-19.5671012748798,-10.4081450509069
"CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O",-19.5696687535742,-10.4159078206179
"CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C",8.41415586845262,8.62442717693739
"CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C",-24.2561951326239,-14.260114516615
"Cc1ccc(cc1)C(N)C",-12.9601087107348,-14.5960064969816
"[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O",19.5808097756465,2.44088446503503
"[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O",19.5801693147327,2.4371877576384
"[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl",19.5926930271459,2.48770462753817
"O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl",19.5703408881423,2.38764854581314
"CCc1noc(c1)NC(=O)c1c(OC)cccc1OC",-24.2535879996801,-14.2588352294612
"COc1cccc(c1C(=O)N)OC",-24.1645953373183,-14.2253093499355
"O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1",39.5829403675274,15.2732293456266
"[O-]S(=O)(=O)[O-].[Fe+2]",31.5182391748152,21.4539349292326
"CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O",-19.5480814830806,-10.4446807588919
"CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C",-4.28475653436087,-1.8531810702027
"Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F",-4.2945533252995,-1.8575745158862
"Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F",-4.29455332530912,-1.85757451588814
"CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC",-13.4677997769146,20.1695722646552
"CC1OC(C)OC(OC(O1)C)C",-18.6119640894943,21.6767830396537
"Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F",-3.10575727461277,-5.64591153824332
"O=C(N(C)C)Nc1ccc(cc1)C(C)C",15.5715571902817,7.35498265440303
"OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl",7.20734998460348,-7.01804950224772
"CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1",-28.008546662627,1.99852009561682
"CCCN(C(=O)SCc1ccccc1)CCC",-1.48276368994793,17.2704367372569
"COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C",-35.8259583142133,-10.7200438753466
"[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC",-35.7413039938339,-10.7835122011421
"O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C",-0.992765995411872,-0.999704477691654
"OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C",-0.982909189440929,-1.0003064359941
"CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C",16.0918911050146,-7.10363606035333
"C[N+]1(C)CCCCC1.[Cl-]",-0.459496736166762,30.4656504843148
"OC1CC[N+](CC1)(C)C.[Cl-]",-0.542768289137278,30.6113277409258
"CNC(=O)O/N=C(/C(=O)N(C)C)\SC",15.8075042552467,12.4544143462774
"CN(C(=O)C#N)C",14.2323065310709,20.6487906004296
"CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C",8.57017152878182,4.5286021208189
"CNC(=O)ON=C(SC)C",16.0727675165572,12.8097965032857
"COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C",-35.8432420503958,-10.6979723520802
"CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2]",0.701717661540926,21.4236528545127
"CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I",24.3560532467846,-31.6167350897927
"CCCn1c(OCCC)nc2c(c1=O)cccc2",24.3389296299912,-31.6313572207791
"Cc1cc(C)nc(n1)Nc1ccccc1",47.0743622781352,3.37310503399264
"Cc1cc(C)nc(n1)N",46.4569950933166,3.68714845561723
"CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C",7.86152456701323,3.14580750740737
"CNC(=O)Oc1cc(C)c(c(c1)C)SC",-15.5207873232951,-2.50365384293581
"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",-19.8094109432573,13.4860875087168
"Cc1nnc(c(=O)n1N)c1ccccc1",23.0044600466214,-26.7719817423069
"Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1",23.0073192691662,-26.7745808499932
"COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C",-13.7468652402599,11.0208709685141
"C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C",-26.7298543521227,-4.7394760778462
"C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O",-26.6351349568752,-4.68563368066885
"O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F",13.5288643909809,4.71013877060967
"FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F",13.029237116597,4.66902590843711
"COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",15.2145486703277,-2.96851012935305
"NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",15.075012590708,-2.99467938898134
"COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",15.217244419136,-2.96692497785508
"Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C",15.1939454395364,-2.97315793398873
"N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F",-4.51464527945988,-6.76046888349248
"N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C",-4.53461096185456,-6.75233865572248
"OC(=O)c1cccc(c1)C(F)(F)F",-3.38542718471235,-7.36372543619699
"N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F",-4.38245563107818,-6.89246408102794
"N#Cc1ccc(cc1)C(=O)O",-3.70239350646729,-9.91085840383477
"COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F",20.1676571321589,-1.39197109933276
"COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F",20.1531402305534,-1.400706205891
"COc1nccc(c1S(=O)(=O)O)C(F)(F)F",20.1185756764355,-1.38360827173102
"COc1nccc(c1S(=O)(=O)N)C(F)(F)F",20.138350599013,-1.36993598942525
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O",23.476165629576,4.00512840103771
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O",23.3751099629472,3.92924843163595
"Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O",23.4781090235791,4.00714506868818
"Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O",24.0214938265253,4.48549844557739
"CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl",24.0191799602427,4.44745338563498
"OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O",23.3868962479176,3.92245141695696
"COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC",-24.4554333818439,-16.5178632303583
"COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O",-24.4556269727275,-16.5170105511268
"FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F",-24.4477754109293,-16.5348817910416
"FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F",-24.4451366729927,-16.5345042822785
"CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1",13.7680132482377,-34.1546342456666
"Clc1nnc(c(c1)O)c1ccccc1",13.8061898661948,-34.1416924153085
"COc1cc(Cl)nnc1c1ccccc1",13.803269281674,-34.1446202616199
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F",35.7692019184107,4.03341014307356
"NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F",34.9578307581291,3.53238749610912
"FC(CCc1ccccc1S(=O)(=O)N)(F)F",-9.1634985163399,-18.7379868743271
"ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl",8.3612361563372,2.05829363436223
"O=c1[nH]cc(cc1O)C(F)(F)F",1.59497659305027,-8.48370045709042
"CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC",16.4777240047478,-5.59971355586183
"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl",-19.7821219626542,11.4817227774067
"Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F",-21.0603596882958,13.3147529837508
"Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F",-21.060359737816,13.3147528758102
"NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl",-20.0425177721871,11.7231321944281
"N#CC(c1cccc(c1)Oc1ccccc1)O",-19.3824045385514,10.3481120703971
"OCc1cccc(c1)Oc1ccccc1",-18.5574132964942,-8.25182113322424
"OC(=O)C(c1cccc(c1)Oc1ccccc1)O",-18.5503470738721,-8.21164720601098
"CC1=NNC(=O)N(C1)N=Cc1cccnc1",17.9281756115136,0.333249675052835
"CC1=NNC(=O)N(C1)N",18.2325692803482,0.676340280483276
"O=Cc1cccnc1",17.3163128267418,-0.162786226806654
"O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C",10.215825413419,0.821252054066761
"CCCOC(=O)NCCC[NH+](C)C.[Cl-]",-1.19381273851596,16.0553787751026
"CSc1nnc(c(=O)n1N)C(C)(C)C",37.3840674042767,14.2340996546181
"O=c1[nH]c(=O)[nH]nc1C(C)(C)C",37.4993939685034,14.53294047478
"NC(C(=O)O)Cc1ncn[nH]1",2.94279258909572,15.5943636272639
"CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl",9.31659924529081,2.20476386988285
"CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl",9.29725977288096,2.19020527650653
"CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl",9.30168856207275,2.1854055633837
"CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C",45.57723825892,5.58323084403586
"CNc1nc(C)c(c(n1)O)C",45.5866806868811,5.60048859900042
"CN(c1nc(C)c(c(n1)O)C)C",45.5642246368983,5.59279423185109
"CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC",13.2865347220702,12.7556383318519
"O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1",-2.0359965949351,-7.20740101097725
"N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1",-2.02184845615209,-7.20644984445253
"OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F",-2.11192810119761,-7.2541182176503
"CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC",-14.8423279320454,-17.5103917782735
"CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC",-14.1623695266558,-16.7557229120837
"CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O",-14.8338980109635,-17.5301544516183
"CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC",-14.1403311518399,-16.784207542407
"Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1",14.9096026119313,6.35245134394729
"Clc1ccc(cc1)CNC1CCCC1",3.7866974317944,-4.70744265824958
"Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N",38.8409889499052,-8.99892474576762
"CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C",-5.1113156554403,-2.33469970804075
"CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C",-5.11120690515556,-2.33234493808108
"O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C",-5.17493816560808,-2.39309646453857
"CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F",11.9906150197039,-2.43408177877404
"OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl",25.3614634768902,6.24543275301277
"OC(C(=O)O)Cn1cncn1",26.2513088803672,5.91747939109104
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C",33.4358561891914,6.13522027066378
"O=C(c1ccccc1NS(=O)(=O)O)N(C)C",32.5656430815055,6.19111066121926
"COc1nc(NC(=O)N)nc(c1)OC",34.5576175534534,6.66013709706388
"COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O",33.4593697542083,6.1820747375787
"[O-]P([O-])[O-].[K+].[K+].[K+]",12.4217144377224,22.3898858513989
"[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3]",12.1819821117296,14.4194408343286
"OP(O)O",-15.8151966880069,-5.75897653741625
"CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N",25.3302016715472,5.43713178874295
"N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O",25.3255537178894,5.45615807477658
"ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1",-12.1475534562325,11.8297448856763
"NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1",-12.2145393227853,11.9593691501816
"O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O",-12.1512238260466,11.8887697406407
"[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1",-12.1386893341501,11.6007092663601
"O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O",-12.1501816089679,11.9297554427099
"CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1",-12.1165379816063,11.9672573156958
"OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1",-12.2892683635726,11.9722910504628
"O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1",-12.1636710762853,11.9226305484458
"CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1",24.5569024957508,5.46118697870348
"OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl",25.2240686358769,5.84780152008238
"O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C",-0.335060283344171,-8.17226033702439
"O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C",-1.07215712628506,-8.89563851195832
"OC(=O)c1ccc(cc1N)S(=O)(=O)C",-1.04567836914473,-8.94526935488703
"[S-]C(=S)NC.[Na+]",6.14140931730896,20.687467091264
"CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC",-15.3959773798762,-25.6728961616078
"OC(=O)C(Oc1cccc2c1cccc2)C",-15.4139048312578,-25.6810812757936
"CC1=CC[C@@H](CC1)C(=C)C",-10.9279965008932,47.7313916074115
"CNC(=O)Nc1ccc(cc1)C(C)C",16.4160535777042,7.12552757405643
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC",36.0373114282053,4.45779380166056
"COC(=O)c1ccccc1S(=O)(=O)NC(=O)N",36.1403153531237,4.91688194056562
"COC(=O)c1ccccc1S(=O)(=O)N",-12.2737524130977,1.12451725127191
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C",33.5461858360305,5.78892449002491
"CN(C(=O)c1cccnc1S(=O)(=O)N)C",31.8891958930819,5.2080593535916
"NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C",32.8580570691914,5.21151003319818
"O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N",32.8533462008405,5.23145880387755
"CNC(=O)c1cccnc1S(=O)(=O)N",31.7654728344787,5.16824493606506
"COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C",33.5549818054034,5.83203014664657
"COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C",-13.4466041320189,10.5311598098311
"COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C",-13.4056050190537,10.5870492848849
"COCC(=O)Nc1c(C)cccc1C",-11.616439264068,10.0937547929382
"CCNc1nc(Cl)nc(n1)NC(C)(C)C",42.4019201256566,6.72543916079111
"Nc1nc(nc(n1)O)NC(C)(C)C",41.7967449278972,7.2201659254013
"CCNc1nc(O)nc(n1)NC(C)(C)C",41.9368764547142,7.26539580792387
"Nc1nc(nc(n1)Cl)NC(C)(C)C",42.3644454906714,6.42114587494689
"Oc1nc2NC(C(n2c(=O)n1)O)(C)C",41.5600818708444,7.73544411720006
"CC(Nc1nc(O)nc(n1)O)(C)C",41.5624753027794,7.47867850360108
"Cn1c(O)nc(nc1=O)NC(C)(C)C",41.6514227634516,7.59809048141522
"CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC",-13.4255369607649,20.1455313818889
"COP(=S)(SC(C(=O)O)CC(=O)O)OC",-0.754265978830686,21.1153228229703
"CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O",-13.471905704653,20.1910187338625
"CNC(=O)Nc1ccc(cc1)Br",16.8313836158523,6.89065463119437
"NC(=O)Nc1ccc(cc1)Br",16.9322425263648,7.11108315561164
"CONC(=O)Nc1ccc(cc1)Br",16.9139756733284,6.94225921151887
"COc1cc(O)nc(n1)NC(=O)N",34.5280149928962,6.69704892085162
"OCC(c1ccc(cc1)NC(=O)N(C)C)C",15.4647682931336,7.3812426544429
"O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C",15.2879459736057,7.34587811803473
"CC(c1ccc(cc1)NC(=O)N)C",16.532086251179,7.38673880604915
"CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O",15.2655456425703,7.39840489130544
"ClCCP(=O)(O)O",12.917746397183,35.2538815451098
"OCCP(=O)(O)O",12.8079597769379,35.2278337695567
"OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C",-11.6303156457043,44.2928175686458
"[O-]Cl.[Na+]",5.82327488029579,20.8311747240646
"FS(=O)(=O)F",14.9251667725136,18.9338928948773
"O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C",-0.440907674719213,-8.11989333397539
"OC(=O)c1ccc(cc1Cl)S(=O)(=O)C",-0.842786300378696,-8.52378749917044
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC",33.8300002140734,4.98747494502669
"CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2",33.7648636396336,4.53299339904208
"CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2",33.7483402071337,4.55414287115073
"Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O",25.2136748274816,5.8498822482537
"CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C",-2.48490994445364,-1.15673890733183
"CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C",-2.48121172975692,-1.16294634184298
"CCc1nn(c(c1Cl)C(=O)N)C",-2.46759484013294,-1.17153034668964
"COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC",13.7571439146207,17.7733549727252
"Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C",-1.73763150841634,-8.26749750343453
"OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C",-1.70915008061601,-8.30234781000219
"Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1",41.8789288613386,-7.31807160633437
"COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C",36.0474555631746,4.50241304607006
"COP(=O)(C(C(Cl)(Cl)Cl)O)OC",11.309461302743,19.3105257845341
"OC(=O)COc1nc(Cl)c(cc1Cl)Cl",10.4165577333784,4.61708998819066
"CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl",9.53387197644647,4.60839720083035
"CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1",2.65655736686267,-6.74914778890767
"CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1",-15.0717101711826,20.2832352144877
"OC(=O)C(CC(=O)O)CC(=O)O",1.07493940918691,21.5514513524599
"O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O",0.840042558057181,21.4749962155395
"O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1",-4.29612809819931,-10.7485619190538
"OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C",24.8238949887012,6.77366886939369
"O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1",24.8734846629413,6.75887676418212
"OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C",24.8239002672071,6.77284978357787
"COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C",8.38632762990331,8.58351207539753
"OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C",8.38471831210296,8.57952195285519
"COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O",7.50425930192759,-5.80500326424234
"OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O",7.50271751072493,-5.80523529640268
"ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC",35.9240765604361,4.11451584449976
"COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O",36.0895027798289,3.97557769020394
"CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC",-14.401399300959,-14.4348189615867
"COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC",33.7020965293523,5.51833065491794
"CCS(=O)(=O)c1cccnc1S(=O)(=O)N",32.0391545826053,5.09727552276091
"COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N",33.7013484454618,5.45517744516998
"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",-20.2528504817695,27.8439158898399
"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",-20.2473840706088,27.8435804625324
"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",-20.2523651017437,27.8401294329558
"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]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C",-20.2558334780771,27.8329317759782
"NC1=C(Cl)C(=O)c2c(C1=O)cccc2",-22.0726045618431,-23.0396630391816
"ClC(=C(Cl)Cl)CS(=O)(=O)O",9.90063400101834,23.1866607722739
"COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C",-10.867789523179,0.373456288567028
"COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O",-10.7754126185937,0.31701794721983
"COC(=O)c1csc(c1S(=O)(=O)N)C",-11.6675792168065,0.771254027982244
"COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C",-10.8972465300305,0.38982494562152
"O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F",14.120386245314,5.01185708445307
"FC(Oc1ccc(cc1)N)(F)F",1.4856586151941,-14.6300540416575
"O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1",-10.1926611377402,5.43197071613689
"CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C",10.2073899888141,0.808669378132076
"Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C",10.2287141669634,0.826638479049969
"O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C",33.6674415464798,5.93720773585289
"N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F",-18.4617199963607,10.6842609455803
"Nc1ccc(cc1Cl)C(F)(F)F",2.99643635751321,-9.68049656984274
"CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C",2.79787217241105,-9.61873276907451
"N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1",-18.208006039511,10.5642707374212
"COc1ccc(cc1[O-])[N+](=O)[O-].[Na+]",12.4698775148896,-10.8347919240133
"[O-][N+](=O)c1ccccc1[O-].[Na+]",17.3800527294594,-13.4689079543683
"[O-]c1ccc(cc1)[N+](=O)[O-].[Na+]",17.3025435437475,-13.3928913987424
"CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C",-24.5128531455898,9.86980312383959
"OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O",-5.82846323012951,-15.5621682129805
"Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F",-5.54908488801967,-16.4984518898805
"OCc1ccc(cc1)NS(=O)(=O)N(C)C",-5.88376093187734,-15.5550130470771
"OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O",-5.73611971054153,-15.6245179885396
"Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C",-5.64590930183624,-15.6880272548591
"O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C",-24.516899887666,9.85302287869063
"CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC",-13.8243685501817,37.6183256194245
"CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-]",-13.8560688665396,37.6080834351992
"O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O",2.5412239495115,2.71782615873386
"CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C",-15.3917155009572,-15.8402369197141
"COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C",-15.3208958647641,-15.7856461225461
"OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C",-15.3102988684002,-15.768580915414
"OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C",-15.2687100684014,-15.6326373756827
"COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C",-15.2826415671284,-15.6657623471894
"Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",15.1636150708356,-4.74840364499751
"Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",15.1661146792085,-4.75966044925089
"Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",15.1728205870782,-4.75162367580402
"CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1",-8.98020814937963,7.98237555125264
"O=C1NC(=O)N[C@@]1(C)c1ccccc1",-10.0686256568943,7.09955451878898
"O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1",-9.99007533398693,7.09109765781437
"CSC1=N[C@@](C(=O)N1)(C)c1ccccc1",-8.98442645353778,8.01625084657059
"CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1",-17.1700031465745,-0.517785911131978
"CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C",-13.2850219378589,-1.38785576673582
"CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C",-16.7083847545947,-6.57473606860862
"CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C",-18.8811735733948,-1.28348442493133
"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",-6.34319622102434,-1.82096061269518
"O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C",-6.34615851426307,-1.82339486774006
"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",-6.34819534005769,-1.81526045388207
"N#CCNC(=O)c1cnccc1C(F)(F)F",18.4901233658107,-1.36187505888134
"OC(=O)c1cnccc1C(F)(F)F",18.5171964198718,-1.47729151187458
"NC(=O)c1cnccc1C(F)(F)F",18.4631216501421,-1.34302946504545
"O=C(c1cnccc1C(F)(F)F)NCC(=O)O",18.4912320452898,-1.35923897430376
"O=C(c1cnccc1C(F)(F)F)NCC(=O)N",18.4882513622102,-1.35481012730787
"Oc1ncc(c(c1)C(F)(F)F)C(=O)O",18.579865151168,-1.63786650264511
"CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1",-5.86258017805781,-6.31347444774936
"CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1",-5.89568969430465,-6.32943058975483
"CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1",-18.8903073556364,-1.27606777489527
"CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C",-18.9017707763437,-1.28254840401183
"Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1",24.1747287363828,1.70980478623708
"Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F",24.1634766122505,1.67648648785654
"C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2",-18.7442664442025,13.5727744967282
"Cc1cnc2c(c1)ccc(c2C(=O)O)Cl",6.23806598645301,-14.5327151701519
"OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C",6.23020943924763,-14.5193982730337
"OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl",6.23757867711374,-14.5302934554797
"N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C",21.5641869690056,1.73768604634232
"NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C",21.5796490665519,1.77534649082046
"CC(c1ccc(nc1)C(F)(F)F)O",21.5838306506947,1.72445372444468
"CCc1ccc(nc1)C(F)(F)F",21.6066745017991,1.70467704484055
"CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F",21.5658718468272,1.73878143031447
"CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F",21.5757161542758,1.72602171183826
"ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F",-3.73780764629704,-5.80118787643559
"CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl",-15.7021890552516,-2.62147311550243
"c1coc(c1)c1nc2c([nH]1)cccc2",41.1424929364808,-12.0642659072274
"CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C",10.105050198401,0.807270018504429
"CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C",10.1050501743222,0.807270020021109
"CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C",-16.7324282684471,26.6686983697898
"[O-]P(=O)([O-])[O-].[Fe+3]",30.9040165800889,21.4495607637423
"Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F",-4.28566110192189,-1.85581142349325
"CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C",-5.65082177326107,-4.43821722742258
"Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F",1.49303256249161,-7.59598555771181
"C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl",12.8500062814758,2.13853053591309
"C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl",12.8407755200705,2.13280613354585
"O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl",12.8507146000284,2.13573663421969
"O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl",12.853019258806,2.14069727112421
"O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl",12.8544326760732,2.13903162500285
"OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl",12.857136404893,2.1416215439955
"C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl",12.7954150049064,2.09958010076759
"O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl",12.8535408532782,2.13905768291613
"O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl",12.8472979508586,2.1338696665607
"N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl",25.342717004058,5.45034715402129
"Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1",25.3141835725117,4.72192460732277
"Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1",25.3141806435813,4.72192518582084
"COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+]",34.2315590287271,6.08039750163585
"COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F",34.6679013206661,9.42824631366435
"COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F",34.6606954905976,9.42186050744757
"OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F",30.7521071186576,6.85941103393575
"COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F",30.739633674903,6.83500294543608
"CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",-17.1091165068363,-17.6594929785496
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"O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",-17.1992288527329,-17.6773433696896
"CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO",-17.0937677171972,-17.6605581569535
"O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O",-17.4026875213747,-17.5573659268298
"OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C",-17.1458110150636,-17.6824636260117
"Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C",-17.1512287368769,-17.6882563071586
"CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O",-17.1015649522004,-17.6629344578102
"O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C",-20.7487619011784,12.4018384397167
"N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.23340354947218,-10.3216648443207
"N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.22953134375381,-10.3564289958203
"N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.22356410939488,-10.3509186801546
"N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.23485417007998,-10.3421286224084
"N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.22835645973609,-10.3736469844934
"OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.24587653945057,-10.2663514244786
"NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F",1.23818978240298,-10.2811764669771
"Cc1cc(=O)[nH]o1",30.9000170944671,1.61949393066423
"OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl",25.659651550751,6.89005488287001
"Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O",24.8722352389915,4.40444531853338
"C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C",-18.9034663876271,-33.6215829978058
"Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C",-18.868629327422,-33.6622031699922
"OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C",11.261585392845,0.286909601468246
"COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C",11.1128959908468,0.326725978137931
"O=c1[nH]cc(cc1Cl)C(F)(F)F",1.71108727837117,-8.50005400566137
"Cn1cc(cc(c1=O)Cl)C(F)(F)F",1.78002062978931,-8.54907314630777
"COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C",36.3564442553598,5.0089296821834
"Nc1nc(OCC(F)(F)F)nc(n1)N(C)C",42.9818012237519,4.96652787221564
"CNc1nc(OCC(F)(F)F)nc(n1)N",42.7781827079267,4.94416782769153
"FC(COc1nc(N)nc(n1)N)(F)F",42.8177443670647,4.94208965335056
"O=C1NS(=O)(=O)c2c1cccc2C",-7.0615745972937,-5.40314996795883
"NCP(=O)(O)O",6.65169609801722,22.5683715234417
"CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1",-3.59851608467328,-7.07590103926807
"OC(=O)C(F)(F)F",3.257976459538,22.786311191716
"CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C",16.1592219395709,12.9659373615732
"OC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)[C@@]1(C)Cn1ccnn1",6.65712503354814,8.9769530027384
"Oc1cc2O[C@@H](Cc2c2c1c(=O)c1c(n2C)cccc1)[C@@]1(C)CO1",-37.4212997513031,-30.1071559489202
"C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C",-15.2438307782367,34.8516223548077
"COC1=CC(=O)c2c(C1=O)ncc1c2[nH]c2c1cncc2",27.3048512218238,-43.0573760124444
"N1[C@@H]2[C@H]1c1cscc1-c1c2csc1",-26.2908910605944,-42.4824847738357
"CCCC[C@H](COC(=O)COc1ccc(cc1Cl)Cl)CC",8.38575618894486,4.32122080441169
"CCN(CC#CC(OC(=O)[C@@](c1ccccc1)(C1CCCCC1)O)(C)C)CC.Cl.O",-26.3387700208927,12.0119763744272
"F[C@H](C(C(Cl)(F)F)(F)F)Cl",15.0734013093407,24.5686985612412
"Nc1cc(N)c(cc1/N=N/c1ccccc1)C",-2.34463998326134,-23.6345279923005
"Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Cl",28.1267691478059,-30.2844036183106
"C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O",-23.0233074432615,-4.63012098659784
"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",-21.3679324031436,35.9665226725719
"OC(=O)COc1ccc(cc1Cl)Cl.OCCNCCO",6.84205120804345,3.71611114151215
"C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O",-35.0218981183011,-9.10606984205526
"OC(=O)CC[C@@H](C(=O)O)N.[K+].O",4.22118684768582,17.2306031940922
"Cc1nccc2c1[nH]c1c2cccc1.Cl",24.2512428341119,-35.5502193226562
"O=NN1CCO[C@H](C1)O",23.4598739954961,25.8862413464393
"O1CCO[C@@H]2CCCC[C@H]2OCCOCCO[C@H]2[C@H](OCC1)CCCC2",0.680860766367476,36.9421505836588
"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",3.70237489398633,-43.999349975875
"CC([C@H]1c2cc(C(=O)C)c(cc2C([C@@H]1C)(C)C)C)C",-22.0314193238596,2.79580151114018
"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",-47.0333799831864,-6.04812975569603
"CN1CCN(CC1)C1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3",26.9692641032466,-41.6741578834863
"O=C1c2ccccc2C(=O)c2c1ccc(c2O)C",-40.0473381408449,-12.0109018904393
"C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1",-17.6738914890635,3.24308793488572
"CCCC[C@H]1CO1",2.25365130133712,35.6933807825872
"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",-22.9544831517307,-19.9295648601661
"COc1ccc(cc1N)N",0.972470468941318,-15.5025304399324
"OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.[Na+]",4.59075487597224,42.2571083931707
"[O-][N+](=C1CCCC1)[O-]",-3.02092912238615,25.1175989873491
"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+]",2.17458084919783,8.7855718641198
"O[C@H]1[C@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2nc2c(c1)ccc1c2cccc1",10.2638840487273,-53.0343885319205
"O[C@@H](COc1cccc2c1C[C@H](O)[C@@H](C2)O)CNC(C)(C)C",-34.1093474689446,2.34878090673423
"OC(=O)[C@H](CC(=O)c1cccc(c1N)O)N",-11.2709371865708,-1.59705373003877
"NCC[C@H](N)C",8.29662366935022,26.5388909284074
"Nc1nc(C)c2c(c1)[nH]c1c2cccc1",26.2229813185403,-39.7502240175321
"OC(=O)[C@H]1N[C@@H](C)c2c(C1)c1ccccc1[nH]2",18.975554873963,-42.5580044729638
"C/C=C/C=O",-3.27498550585079,45.8725643835797
"Nc1ccc2c(c1)cc1c([n+]2C)cccc1.Cl",29.5989761413992,-29.4778726888602
"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",-31.5126620871361,12.6026139880548
"CCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCC)\[O-]",-7.65038066511938,-20.7538009713112
"O=CC1=C[C@]2(O)CC(C[C@@H]2[C@H](C=C1C=O)C)(C)C",-17.964342886796,44.1925268980528
"c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3",-9.46686937034908,-35.9778128138463
"Nc1ccc(c(c1)C)N",-2.85540305221491,-18.9751432473259
"COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC",-0.913638006798778,-40.0264485712166
"CN(c1ccc(cc1)/N=N/c1cccc2c1cccc2)C",-0.173654473839534,-28.5773804089299
"O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1",38.8038054690311,16.3922569777537
"O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1.[K+]",2.0597114224653,8.63315994315689
"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",45.9359671973349,17.2374811843257
"c1ccc2-c3ccc4c(c3[C@@H]3[C@H](c2c1)O3)cccc4",-22.8696213952648,-41.2562917857914
"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",16.0371106092084,41.2754355926249
"OC[C@H]1O[C@H](C(=O)[C@@H]1O)n1cnc2=C(NCN=c12)N",7.42811976587023,38.5586808410225
"OC(=O)C[C@H](C(=O)O)O",2.59513639058064,20.65348068288
"C=CCc1ccccc1OC[C@@H](CNC(C)C)O",-33.3879830020286,3.78379681494072
"O=C(Cc1cnc(nc1N)C)N/C(=C(/SC(=O)c1ccccc1)\CCOC(=O)c1ccccc1)/C.Cl",-13.1435855980165,6.46133346210238
"OC(=O)/C=C\C(=O)O.[Na+].[Na+]",-5.47703684378017,39.721956778146
"COC(=O)/C(=C\c1ccc(o1)[N+](=O)[O-])/[N+](=O)[O-]",31.7278022288013,28.9493007049766
"CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C",-0.507353288323711,-28.9366105228934
"ON1c2ccccc2C(=O)[C@@]1(C)c1ccccc1",-22.2466963227367,-17.3175461726544
"c1ccc(cc1)CN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",-24.2341404616827,-30.5578997851907
"O[C@H]1[C@H](O)c2ccc(c3c2c2c1cccc2c1c3cccc1)[N+](=O)[O-]",26.3979199725338,-17.4907892983345
"Cl[C@@H](c1ccccc1)C(=O)NCc1ccccc1",-9.53602937204258,11.0217933538226
"O(C[C@@H]1OC1)CCOC[C@@H]1OC1",5.24810267002574,37.1634046938286
"OC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0380168034997,-39.4374613335437
"N#CC(/N=N/C(C#N)(C)C)(C)C",-9.26703899726184,25.9651369190971
"CCC(=O)O.[Na+]",2.16254288103027,21.8859401810401
"CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O.[Na+].O",42.1962672779758,-10.6420350283902
"Br[C@H]1[C@H](Cl)[C@H](Br)[C@@H]([C@H]([C@H]1Br)Br)Br",17.3906770852416,39.0182689202676
"Cl[C@H]1O[C@H]1CBr",14.8094888289105,43.947475383307
"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",-48.9410043013229,1.45608408829975
"CNP1(=NP(=NP(=N1)(NC)NC)(NC)NC)NC",27.8288800546631,18.057972981086
"CCOS(=O)(=O)C",-6.18303432495733,19.8919953716383
"OC(=O)[C@H](CC[S@](=O)(=N)C)N",4.96378427367466,16.1858128856171
"[N-]=[N+]=CC(=O)NCC(=O)NN",-3.257818298617,13.1511449581529
"CC(=O)Nc1cccc(c1)N",-5.33246362761769,4.60183108953548
"Nc1cccc(c1C)N.Cl.Cl",-2.8124310798787,-20.5296678134568
"OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)N",16.7999006775823,-39.7680591751385
"[N-]=[N+]=Nc1ccc(c(c1)[N+](=O)[O-])F",15.2168136110523,-15.2879136791482
"COC1=CC(=O)c2c(C1=O)nc(c1c2[nH]c2c1cncc2)C",27.274338074564,-42.9157983560284
"CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",0.283065849190131,45.2766822739209
"ClC/C=C/Cl",-7.73628200230355,33.0939299417615
"Nc1ccccc1c1ccccc1.Cl",6.58350371524263,-22.8602729197395
"N[C@H](C(=O)O)CS/C=C/Cl",6.44399252732844,16.6895357706074
"CNC1Cc2cccc3c2c(C1)ccc3.Cl",-20.9887635853314,-36.7178628515625
"c1ccc2c(n1)[C@@H]1O[C@@H]1[C@@H]1[C@H]2O1",11.1583311439541,-50.7639807166589
"CCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C",27.4345685921251,-0.475371922289128
"[O-][N+](=O)c1cccc2c1[nH]nc2",30.2832382003374,-17.3146230002108
"OC(=O)c1cc2ccccc2cc1O",-11.9462348632036,-25.9955059765878
"O=C(N[C@H](C(=O)O)CC(=O)O)COc1ccc(cc1Cl)Cl",6.78213982470894,5.62860704625873
"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C",-18.6896198274802,10.7961741455826
"NC(=O)Nc1cc(ccc1O)[C@@H](CNC(C)(C)C)O.Cl",-25.2257031617812,-2.30111580269916
"O=CC(=C(C)C)Cl",-4.5055990691946,43.8522014439501
"OC(=O)C([C@@](C([C@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",8.04279309949372,21.6950056663097
"[O-][N+](=O)c1cccc(c1C)/N=[N+](/c1cccc(c1C)[N+](=O)[O-])\[O-]",9.57039445238786,-20.1937728349793
"Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2",-0.833610823133293,-41.6444271358739
"c1ccc2-c3c4c(-c2c1)cccc4ccc3",-9.11169939692617,-36.4064842729083
"Fc1ccc2-c3c([C@H](c2c1)C)cccc3",-20.3309112646617,-30.6418749215385
"ClCCN([P@]1(=O)OCCCN1CCCl)CCCl",17.0343090523005,32.7851177781428
"OCCN(c1ccc(cc1)/N=N/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCO",13.3908318701402,-17.4739945746337
"ONc1nc(N)nc2c1nc[nH]2",46.8538101311084,11.21636551641
"OC(=O)C/C(=C\C(=O)O)/C(=O)O",-4.62920428187764,38.8518605985031
"O=NN(C)C",22.1611693263146,26.4914342767894
"CNC(=O)O/N=C/C(SC)(C)C",15.58403321338,12.3033247461948
"O=Cc1c2ccccc2cc2c1cccc2",-10.0931614470478,-33.9201250186487
"OS(=O)(=O)O.COc1ccc(cc1N)N",1.03836300135747,-15.4533561759158
"CCCCCN(C(=O)[C@@H](NC(=O)c1ccc(c(c1)Cl)Cl)CCC(=O)O)CCCOC",0.830134049031759,11.8424028722679
"CCc1c2ccc3c(c2cc2c1cccc2)[C@@H]1O[C@@H]1[C@@H]([C@H]3O)O",10.4518009485167,-54.4920272904071
"[O-][N+](=O)[C@@H](CC)C",25.5059488289989,37.6646835155012
"O=C1CC[C@H](N1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1nc[nH]c1",2.23106530025978,11.6326864400408
"Cc1ccc(cc1)/N=N/NCc1ccccc1",11.4290143072008,-19.2940522027359
"CCC/C=C(/C=O)\CC",-5.79750971162327,45.7319181337125
"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",-24.1944763777809,29.5969554115616
"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+]",5.34653303640786,-42.8683140093701
"N[C@@H]1CCC[C@H](C1)N",-1.19180271051876,33.5082234275987
"O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2",-21.5616509155002,-22.8543498848771
"C1CCC(CC1)[N@@]1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",-24.7850145906426,-31.9994840107634
"Cl[C@@H](C=C)CCl",6.66405838393911,24.4769287900287
"COc1ccccc1N.Cl",0.84399582871221,-15.5033464548006
"BrC[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3",25.9892220313761,-0.315402058504459
"C/N=N/O.[K+]",18.8540388219994,23.6374637359912
"CN(c1ccc(cc1)/N=N/c1ccc2c(c1)scn2)C",1.28076014555668,-29.6585537416997
"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",-24.9490661761297,39.2611626430931
"O[C@H]([C@H](C(=O)O)O)C(=O)O.[Na+].[Na+]",3.21702757424212,20.7065090946058
"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+]",1.67491594113988,-40.3330230151637
"C=CS(=O)(=O)C",15.403305128732,18.0810154177786
"CC(C[C@H](O)C)C",8.14930300474332,43.7096349858521
"COC(=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0383241592461,-39.4555004533751
"O=C/C=C/c1ccccc1",-9.93122088605414,-6.55683073527397
"Brc1ccccc1c1ccccc1",-8.59228064546607,-33.5635407021722
"COc1ccc(cc1)CNC(=O)[C@H](Br)C",-7.78042489135853,10.9432155354197
"CSCC[C@@H](C(=O)O)NC(=O)COc1cc(Cl)c(cc1Cl)Cl",6.80535368232085,6.03458398155394
"Cc1cc(ccc1N)/N=N/c1ccccc1C",-2.22920727920929,-22.99497109441
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2)C(=O)O)cccc1",31.3973476691211,-33.6170114396715
"OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].O",5.11970375263233,22.2055702198877
"C[C@]1(OC1)c1ccccc1",-8.7748140753558,-16.0049425508263
"C[C@@H]1c2ccccc2-c2c1cc(C)c(c2)C",-19.5065147057586,-31.1290919112452
"CCCCCC[C@@H]1OC1",2.25408250435378,35.6932474180295
"O=C1C=CC(=[N+]=[N-])C=C1",-9.92010097487557,38.1629872130952
"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",-16.624438389544,36.7221763017262
"CN(/N=N/c1ccc(cc1)[N+](=O)[O-])C",14.3379829076717,-16.1234220588303
"OC[C@H](COP(=O)(O)O)O.[K+].[K+]",6.99472671303542,41.1423848530041
"COc1cc(ccc1O)C[C@H]1CO1",-28.6241175334775,-4.60936755430356
"N[C@H](C(=O)O)CS/C(=C(/C(Cl)(Cl)Cl)\Cl)/Cl",6.92720875094495,15.9779027627772
"O[C@H]1C=CC=C[C@@H]1O",-1.6243891682296,48.0042478383852
"CC/N=N/O.[K+]",18.7547641702353,23.8144328258709
"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",-47.0135583095631,-6.16233437837225
"CC(=O)OCc1ccc(cc1)/N=N/c1ccc(cc1)COC(=O)C",-2.6369719529611,-29.9678303224861
"C1COCCO[C@@H]2CCCC[C@H]2OCCOCCOCCO[C@H]2[C@H](OCCO1)CCCC2",0.680097543482546,36.9413347750049
"CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.Cl",-2.70326842913687,26.8887704725143
"O[I](=O)(=O)=O.NCC(=O)NCC(=O)NCC(=O)NCC(=O)O",4.09222916358217,11.9901343545969
"CCc1cc2ccccc2c2c1c1[C@@H]3O[C@@H]3[C@@H]([C@H](c1cc2)O)O",11.4468964611068,-55.2470434054176
"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",-21.855333058881,29.9168145921966
"C[C@H]1CN(C)[C@H]2[C@H](C1)c1cc(Br)cc3c1c(C2)cn3CC1CC1",26.0070689290215,0.0192098156245057
"OS(=O)(=O)O.OC[P+](CO)(CO)CO",18.1763137414391,20.9860610762851
"Fc1ccc2-c3c(-c4c2c1ccc4)c1ccccc1cc3",-8.88992366944298,-38.5706679374159
"Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]",2.97510096222826,-38.7534885879439
"COC1=CC(=O)c2c(C1=O)c1[nH]c3c(c1c(n2)C)cccc3",27.1004391885294,-42.0800408060366
"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",-22.8760681520366,39.0184189197741
"Cc1ccc(cc1)/N=N/c1c(O)ccc2c1cccc2",-0.739431219976928,-41.4089611235953
"O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",-14.7346832358188,3.14811335689359
"OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N",28.0805041453912,-30.3087510626431
"CCCCCCCCCCSCn1cc[n+](c1)C.Cl",0.496975429565721,28.6329041509853
"Nc1c2ccccc2nc2c1cccc2",27.6840500321376,-32.8853210507696
"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",-2.35340432233721,0.510453419869593
"COC(=O)C1=C(C)NC(=C([C@@H]1c1ccccc1[N+](=O)[O-])C(=O)OC)C",26.4512033638635,-8.2402609855676
"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",-15.8599075772262,36.0508152506282
"OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1nc(N)[nH]c2=O",44.0941615215623,15.7695805239707
"O/N=C/1\C=C/C(=N/O)/C=C1",22.182599225179,34.4615568232539
"COc1cc2O[C@@H]3[C@H](c2c2c1c1CCC(=O)c1c(=O)o2)CCO3",-42.0624744764168,-24.0072371087395
"c1ccc(nc1)c1ccccn1",40.1369377730182,-11.8985932779831
"[O-][N+](=O)CC",26.5967487866852,37.6287163045405
"CC(=O)O[C@@H]1Cc2c3c1c1ccc4c(c1cc3ccc2C)cccc4",-22.900527615314,-38.1578885684422
"Nc1ccc(cc1)Cl.Cl",5.36860575713069,-8.50205387626616
"ClC(/C(=C(\C(=O)O)/Cl)/C(=O)O)Cl",-5.0909158983735,41.9829115538524
"O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C.Br",-22.2621856926698,10.6279752075498
"NC1CCCCC1.OCCCN[P@](=O)(N(CCCl)CCCl)O",17.1753205800344,32.8920728050734
"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",-16.2076921131354,10.5195628765619
"ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O",41.2863808295967,17.6412334184769
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)cc(cc1)[N+](=O)[O-]",-0.175057995373319,-53.9872476585283
"COc1ccc2c3c1C(=O)N(C)C(=O)c3ccc2",-16.0921650827397,-25.1292501046238
"[O-]/[N+](=N\c1ccc2-c3c(Cc2c1)cccc3)/c1ccc2-c3c(Cc2c1)cccc3",-7.78608202442644,-21.604242637653
"Cc1cc(O)c(c(=O)o1)C(=O)C.[Na+]",-31.5182770298557,-10.8739831384344
"O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)ccc1c2nc2ccc3c(c2c1)cccc3",10.2860528495588,-53.0571671476242
"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",2.70433627040258,-41.6010364739926
"O=CCC=O",-3.63111047718107,31.4306439466262
"Cc1nsc(c1)N.Cl",48.8577799932577,0.494854463349781
"CCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",-25.5129232915919,-31.7163307902145
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"c1ccc2c(c1)cc(cc2)OC[C@H]1CO1",-29.7000267041658,2.28135894996387
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"[O-][N+](=O)c1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0836414842517,-39.4446191453301
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"CCC/N=N/O.[K+]",18.7078789811467,23.8192335866995
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"OCC[C@H](CCC=C(C)C)C",-9.37379899071537,45.7584351829482
"C[C@H]([C@@H](CBr)Br)Cl",17.0981014611306,40.2955096640787
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"Fc1ccc2c(c1)ccc1-c3c4c(-c21)cccc4ccc3",-9.04552680408592,-38.1594900122597
"O=C1C=C(N2CC2)C(=O)c2c1nc(C)c1c2[nH]c2c1cccc2",26.9894245712579,-41.6995593566873
"C[C@H](C(=O)NCc1ccc(cc1)Cl)Br",-7.98192979490891,10.9511756991851
"OS(=O)(=O)O.CN[C@H]([C@@H](c1ccccc1)O)C.CN[C@H]([C@@H](c1ccccc1)O)C",-15.7537906484558,-8.19657933359472
"O=C(OC(C)(C)C)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2",37.3665746926812,-13.4589649851301
"Cc1ccc(cc1)C[C@@H]1OC1",-29.2117385994223,-3.08935126966674
"COc1cc(N)ccc1N",0.442817099341998,-15.8718761062155
"O[C@@H]1C=Cc2c([C@H]1O)ccc1c2nccc1",3.51532879448307,-50.6231160874721
"C[C@H](C=O)CC",-3.32817566460471,29.7720075114388
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"OC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O",-4.52542552421201,-11.4050144722512
"OS(=O)(=O)O.OCc1c2ccc3c(c2cc2c1cccc2)cccc3.[Na+]",-15.1914582016932,-42.0935223318221
"CCCCCCCC/C=C/CCCCCCCC(=O)O.NCCO",-0.179694881772161,24.740691378565
"OC(=O)[C@@H]1CSSC(C(=O)N1)(C)C",6.378955447335,10.2388710060417
"CC(=O)Nc1ccc2-c3c(Cc2c1)cccc3",-6.53538256607883,1.76822001610536
"CCCCCCCOc1ccccc1NC(=O)O[C@@H](CN(CC)CC)C.Cl",-24.1625971827969,6.85428105183282
"COc1ccc(cc1)N.Cl",0.488774538628201,-14.7860346346968
"O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C",-17.4846692198021,34.8356841365662
"O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2",-7.79413342520018,-2.63545179145797
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"N[C@H](C(=O)O)CCCCNC[C@@H](C(=O)O)N",3.98161574752055,16.209733561236
"COc1c(O)c2N(CCc2c2c1[nH]c(c2)C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C)c[nH]1)C2)C(=O)c1cc2c([nH]1)c(OC)c(c1c2CCN1C(=O)N)O",-30.1504555976751,-12.4174941492521
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"O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C",-24.0637614220681,34.3107566745153
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"Nc1ncnc2c1nc[nH]2",47.8424908253014,12.2202787220947
"C1CCCCC[C@H]2[C@H](CCCC1)O2",-0.217995418371051,37.8117312038564
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"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(Cl)Cl",-19.6188145812414,11.38112075989
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"[O-][N+](=O)c1cc2c(c3c1cccc3)ccc1c2cccc1",23.5520177030115,-18.271032290563
"Cc1cccc(c1)N.Cl",-2.73860816125945,-17.7907261134551
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"COc1cc(CNC(=O)[C@H](Br)C)ccc1OC",-7.72076279578188,10.9325010744301
"n1ccc(cc1)c1ccncc1",17.3566904167911,-36.4654519961321
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"COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)C(=O)OC)O)C",-41.8642649627707,-3.02474544976937
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"C1C[C@@H]2O[C@H]2CC[C@@H]2[C@H]1O2",-0.185776888865057,38.0216967872513
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"N#C/C=C/C#N",14.2291000264239,20.870652405795
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"Nc1cccc2c1cccn2",22.0068997448244,-29.8639890221142
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"S=C=NCCc1ccccc1",-14.9692048533785,-11.172969566375
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"OC/C(=C(/CO)\Br)/Br",-9.01601176963725,31.8256587758924
"O[C@@H]1C=C[C@@H]2[C@H]([C@H]1O)O2",-4.80828152093282,36.8736555391331
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"N#Cc1ccc(cc1)[C@]1(C)OC1",-8.46705137968724,-15.5770761838794
"CCCCOc1ccc2c(n1)c(NCCCN(CCCl)CC)c1c(n2)cc(cc1)Cl.Cl.Cl.O",39.2745582400624,-24.325590914818
"OC/C=C/Cl",-8.22593588401978,33.1180274610211
"Cn1sc(cc1=O)Cl.Cn1sccc1=O",36.5912979365922,12.4196313372175
"c1ccc2c(c1)c(OC[C@H]1CO1)ns2",-30.8590203017413,0.883588439118408
"CN(c1ccc(cc1)/N=N/c1ccc(cc1)N(C(=O)C)C)C(=O)C",-0.530283668410792,-31.3137750515059
"O1C[C@@H]1COc1ccc(cc1)Cc1ccccc1",-29.0108222208215,2.34268426545974
"CN(c1ccc(cc1)/N=N/c1ccccc1)CCC#N",0.836164473040275,-29.0249264380709
"O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2-c2ccccc2-c3cc2c1cccc2",0.477241340351625,-51.5915231587436
"CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C",9.42446691695074,11.2517380314689
"CC(=CCc1ccc(c2c1oc1cc3O[C@@H]4[C@@](c3c(c1c2=O)O)(O)C=CO4)O)C",-39.8905398688194,-26.8952301127225
"CC(=O)OC/C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C",-7.79071487055008,50.1371877915886
"O=CC1=C2CC(C[C@@H]2[C@H]([C@@]2([C@@]1(C=O)C2)C)O)(C)C",-16.2837447292603,44.1416386554348
"Nc1ccc(c(c1)N)C",-2.72294680883519,-19.3281312118588
"COc1nsc2c1cc(OC[C@H]1CO1)cc2",-30.7488784208837,1.13262191883322
"Cc1cc(C)c(cc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+]",2.49986521751702,-44.0665933230606
"Clc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0376383350439,-39.4427443710225
"[N-]=[N+]=CC(=O)NCC(=O)N",-3.27634692552031,13.2086804898244
"N#Cc1cc(c2ccncc2)c([nH]c1=O)C",18.5502940814473,-37.8833407165671
"CCOP(=O)(O/C(=C/Br)/c1ccc(cc1Cl)Cl)OCC",10.7706304470204,6.74647238638969
"OC(=O)COc1ccc(cc1Cl)Cl.CNC",6.83649323573306,3.67993802369234
"OC(=O)CN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+]",5.12253512105652,22.2201363727089
"COc1cc(ccc1OC)Cc1cnc(nc1N)N",-31.5172170580925,-7.58393166001699
"CCOC(=O)CNC(=O)CCCCSc1ncnc2c1nc[nH]2",50.0974177600821,10.4122246830559
"CCOCCOC(=O)/C=C/c1ccc(cc1)OC",-27.3262281031387,8.32595662222487
"C[C@@]1(CO1)[C@H]1CO1",2.96102340895757,38.5745012625759
"NC(=O)[C@H]1CO1",-5.10092730137687,12.0922079122042
"NC(=N)N/N=C/1\C=C/C(=N\NC(=S)N)/C=C1",23.5173766356144,16.8753414600945
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"Nc1ccc(cc1)/N=N/c1ccc(cc1)N",-0.257950444305288,-24.0343067256026
"OC/C=C(\CCC=C(C)C)/C",-9.70377290857164,47.216068867413
"Clc1ccc(c(c1)C)N",4.67225301186056,-6.98200093264393
"OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N",6.78681697845609,15.9410112393005
"Br/C=C/c1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O",41.329938352303,17.0544733083928
"BrCc1cc(=O)oc2c1ccc(c2)OC(=O)C",-33.0540805906268,-26.389892684738
"C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.Cl",31.0538926602966,-28.9003985595171
"CCNC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O",-35.7062986888282,2.60460116818134
"O[C@@H]1CC[C@]2([C@H](C1)CC(=O)[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C",-17.6109748695476,35.1541668544242
"OCc1c2ccccc2c(c2c1c1ccccc1cc2)COS(=O)(=O)O.[Na+]",-15.5559780282187,-42.8003971232138
"OCCCCCl",12.7615532536995,36.3891813287659
"Nc1ccc2c(c1/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c3c(c1N)cccc3)S(=O)(=O)O)c(O)cc(c2)S(=O)(=O)O",5.14519538925451,-40.9721879003486
"N[C@H](C(=O)NCC(=O)O)CS",4.22198649865994,12.67720723592
"[O-][N+](=O)c1ccc(cc1)COc1ccccc1",13.3263909845593,-11.4569238881713
"O/N=c/1\[nH]c2c(n1C)cc(cn2)c1ccccc1",47.005925176291,-12.6751628913952
"Clc1cc(ccc1/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)Cl)/N=N/c1c2ccc(cc2cc(c1N)S(=O)(=O)O)S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]",3.49027193430024,-40.2933534222079
"C[C@]12CC[C@@H](C2(C)C)C[C@@]1(C)O",-15.4301033241045,35.8384726938631
"ClC[C@](CBr)(Br)C",14.9322706359733,39.6686614682863
"COc1cc2O[C@@H]3[C@H](c2c2c1c1[C@@H](O)CC(=O)c1c(=O)o2)C=CO3",-42.3661254640375,-25.0968394697503
"Oc1ccc2c(c1/N=N/c1ccc3c(c1S(=O)(=O)O)cccc3)cccc2.[Na+]",0.915888846370789,-41.2008633262455
"[O-][N+](=O)C",26.3651300842514,38.1423283306922
"O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N",6.80705272726698,13.5229282919026
"C[C@H](C(=O)N)Br",-6.17690676235612,11.6168010129214
"Oc1c2c(O[C@@H]3[C@H]2C=CO3)cc2c1c(=O)c1c(o2)cccc1O",-40.6761481168573,-26.3279919937335
"C[C@H](CN1C[C@@H](OC1=O)C)O",9.47542917948429,44.4121978200812
"CN(C1Cc2cccc3c2c(C1)ccc3)C.Cl",-20.9824147288827,-36.7136466798368
"CN(c1ccc(cc1)/N=N/c1ccc2c(c1)cn[nH]2)C",0.32982119288967,-29.7637748885045
"CC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)C",-6.15977391892359,4.60386085431917
"c1cc(OC[C@H]2CO2)c2c(c1)cns2",-30.3807474905791,1.74138816783307
"CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CC",-35.7072129577634,2.60397460305496
"OCCN(c1ccc(cc1)C)CCO",1.46874795725379,-26.3304993961164
"O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N",-22.1792758852193,-23.1705895087524
"CSC(/C=N/O)(C)C",22.7699491188995,34.0625909393776
"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)NCCC[S+](C)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.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)NCCCCNC(=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",-31.5124109311832,12.6025296460703
"OC(=O)CCC(=O)O.[Na+]",2.58828983031534,22.0702391213558
"Br[C@@H](C=O)CBr",13.8411634191033,43.2461997213529
"CC(=O)/C=C/c1ccccc1",-11.2722211582936,-6.97392166540167
"Clc1ccc(cc1)OCCO/C(=C(\n1cncc1)/C)/c1ccc(cc1Cl)Cl.[O-][N+](=O)O",10.1276795727484,3.0896644687414
"Cc1cnc(c(n1)C)C",44.6461396607799,-0.921898367316237
"C[C@H](NC(=O)c1cccnc1)CNC(=O)c1cccnc1",17.6950563512118,-0.370228488541174
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2",11.6769531611331,-54.8887031459712
"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](/C=C/[C@H](C2CC2)O)C)C)/C1",-21.5876047741709,34.9177420506396
"CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C",-19.7119763153884,13.3806850839776
"O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNC(C)C",-32.9199591187616,4.0337923555732
"c1ccc2c(c1)cc1c(c2)cccc1",-8.49851509557698,-35.0476274254908
"CCCCCOc1cccc(c1)NC(=O)O[C@@H]1CCCC[C@H]1N1CCCC1",-24.2410623789424,6.75105165937988
"ClCC1=C(Cl)C(=O)O[C@H]1O",-0.221664277545047,53.4257546709572
"O=c1[nH][nH]c2c1cccc2",42.3120424998946,-13.1921588004954
"CCOC(=O)[C@H](Br)C",-14.82251823689,19.4328711968476
"COc1nsc2c1ccc(c2)OC[C@H]1CO1",-30.733966093173,1.11384064765752
"COc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0431125434555,-39.4410301996355
"CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC=O",4.57451072085815,9.09307492341058
"OCCC[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",-25.6011672951029,17.069971575819
"C[C@@H]1O[C@@H](C)CN(C1)N=O",22.2942129556448,28.3900004221629
"O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1c[nH]cn1",2.224111517083,11.6285057372797
"c1ccc2c(-c3ccccc3[C@@H]3[C@H]2O3)c1",-23.3440561450625,-41.1813035337636
"c1ccc(cc1)c1ccc(cc1)OC[C@@H]1OC1",-29.6520208028711,2.29948579251347
"O=CC1=C[C@H]2CC(C[C@@H]2[C@@]23[C@@]1(C2)[C@H](O)OC3=O)(C)C",-17.512345251693,45.3995854722909
"CC(=S)N",16.2509139209236,21.2835134201582
"SC[C@@H](C(=O)O)NC(=O)C(S)(C)C",6.39150834105122,10.3265056036644
"OC(=O)C(=O)Nc1cccc(c1)c1nnn[nH]1",-2.7815374705387,8.19207628099664
"Nc1ccc(c(c1C)N)/N=N/c1ccccc1",-1.53634932599132,-23.0748020536023
"Nc1ccc2c(c1)c1ccccc1[nH]2",28.0849498530903,-31.501043757824
"OC(=O)C(CC(=O)O)(CC(=O)O)O.CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1",-26.1158406091217,1.2394388481659
"O=C1CC[C@H](N1)C(=O)N1CSC[C@H]1C(=O)O",4.83211299330575,10.4485041929916
"O=NSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N",4.9683533047615,13.7765362912198
"c1ccc(cc1)N/N=N/c1ccccc1",2.32281592375667,-31.6419541987325
"N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C",-19.4655500840414,11.1049069489156
"CN1C[C@@H](O)c2c3[C@H]1Cc1ccccc1-c3c1c(c2)OCO1",-34.6262085508811,-4.81029847986841
"Nc1ccc2c(c1/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])c(O)cc(c2)S(=O)(=O)O",5.57792105450821,-41.3317180051484
"[O-][N+](=O)c1cc(ccc1c1ccccc1)[N+](=O)[O-]",20.9487811906217,-18.7058823788409
"OP(=O)(O)O.COc1ccc2c3c1O[C@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C",-32.75229976613,-2.53338653616841
"O[C@@H]1C=Cc2c([C@H]1O)c1-c3ccccc3-c3c1c(c2)c1ccccc1c3",1.47975796703486,-52.3858003508759
"C[C@H]1CC[C@H]2[C@@H]([C@@]3([C@@H]1C=CC3=O)C)OC(=O)C2=C",-27.1496855792773,32.8070860599169
"COCCOCO/N=C\1/[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC)O)[C@@H](C(=O)O[C@@H]([C@@]([C@@H]([C@@H]1C)O)(C)O)CC)C",-48.9477262736999,1.45145903399655
"CCN(c1ccc(cc1)/N=N/c1ccccc1)CC",3.22098878577754,-27.2019302598167
"COc1ccc(c(c1)OC)N.Cl",0.71133619326292,-15.3376399955004
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)c1ccc3c(c1cc2)cccc3",10.9882004051987,-54.5903747538526
"O[C@@H]1OC(=O)C(=C1Cl)Cl",-0.591071545014005,52.535957123993
"NN[C@](C(=O)O)(Cc1ccc(c(c1)O)O)C",-23.8702952123662,-4.93602479196075
"C[C@@H]1CC[C@H]([C@H](C1)OC(=O)c1ccccc1N)C(C)C",-12.5138799244731,3.86057051577817
"COC(=O)[C@]12C[C@]2(C=O)C(=C[C@H]2[C@H]1CC(C2)(C)C)C=O",-17.2014083694669,44.9584450529532
"OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]",48.0435659536329,15.95698991652
"c1ccc2c(n1)c1c(cc2)CC[C@H]2[C@@H]1O2",11.9768777619344,-50.0397685157236
"CCOP(=O)(N1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1)OCC",-25.6567904407014,-33.1713739029081
"Cc1ccccc1N.Cl",-2.99895076672329,-19.8529564324497
"c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)O3",-22.6042306307648,-41.1018213110062
"c1ccc2-c3cc4ccccc4cc3[C@@H]3[C@H](c2c1)N3",-23.6214362783755,-35.0928262215698
"O/N=c/1\[nH]c2c(n1C)ccc1c2cccn1",46.85328529567,-9.22693050288498
"OC(=O)O.N.N",11.6553481625046,21.8751243496434
"O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N.Cl.Cl",9.25022694308787,-6.97546037576162
"Nc1ccc(c(c1)S(=O)(=O)O)N",4.34132435791738,-35.9870593024924
"[O-]/[N+](=N\c1ccc(c(c1)[N+](=O)[O-])C)/c1ccc(c(c1)[N+](=O)[O-])C",8.85007004830135,-19.4496520769533
"COc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-39.6378466923399,-24.4563320935822
"Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1",29.8529926502026,13.5496532282853
"Nc1ccc(c(c1)Cl)Cl",5.59975787120615,-8.28385678391877
"O[C@@H](COc1ccc(cc1C(=O)C)N)CNC(C)(C)C",-35.5374921669795,2.4658787052755
"Clc1ccc(cc1)[S@](=O)C",3.38089206879215,-2.511240446436
"OC[C@H]1O[C@H](C[C@H]1O)n1cc(O)c(nc1=O)N",42.5993920068888,17.549520319967
"N=C(NC(=N)N)NCCc1ccccc1",-16.7063994756111,-10.6870591251072
"O[C@@H]1C=Cc2c([C@@H]1O)ccc1c2cccc1",0.639999707453558,-50.8484940987893
"CN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)C",-1.04569590720999,-29.0877570037949
"COP(=S)(SCC(=O)NCC=O)OC",10.1501961523616,16.273995058455
"Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O",-40.6444424753938,-12.3039660891603
"OC(=O)C[C@@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.[Na+]",13.1720534936261,-45.0378117713406
"CN(c1ccc(cc1)/N=N/S(=O)(=O)O)C.[Na+]",-0.705589220010095,-29.2585979891671
"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.CCCCCCCCCCCCCCCCCC(=O)O",-48.9492066140198,1.4496330830836
"O[C@@H](COc1ccc(cc1C(=O)C)NC(=O)Nc1ccc(c(c1)C(=O)C)OC[C@@H](CNC(C)(C)C)O)CNC(C)(C)C",-35.6667409534477,2.60287449819441
"COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C",-29.6174298348423,-8.83809585706723
"O=C(COC(=O)C)NCCCOc1cccc(c1)CN1CCCCC1.Cl",-26.2943610760499,6.16324882043946
"c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1N[C@H]1c4ccc3",-23.3490399793098,-34.910176346643
"C/N=N/O",18.8901928555985,23.6202902646834
"CCOC(=O)c1ccccc1c1c2-c(oc3c1cc(C)c(c3)NCC)c/c(=N\CC)/c(c2)C",-7.98982245658934,-26.1475839529712
"O[C@H]1[C@@H]2O[C@@H]2c2c([C@@H]1O)cc(c1c2ccc2c1cccc2)C",11.4354026843464,-54.6360580465069
"CC(C[C@@H]1NC(=O)CNC1=O)C",3.28906534362599,10.5756002502014
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"CN1CCc2c3[C@H]1[C@H](O)c1ccccc1-c3c1c(c2)OCO1",-34.6025022513591,-4.81372068223481
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"OC[C@H]1CCCO1",3.70899022566922,35.2490208258006
"[O-][N+](=O)c1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N",-41.4399766063595,-16.6945380499892
"O=C1CCCC2=C1C(C)(C)[C@@H](C2(C)C)C",-13.5974893583467,42.2757621716361
"OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO",-37.630332787192,-26.4355388449161
"Cc1ccccc1/N=N/c1ccc(c(c1N)C)N",-1.81457850785214,-22.8882525949708
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"CCN(c1ccc2c(c1)oc1-c(c2c2ccc(cc2S(=O)(=O)O)S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC.[Na+]",5.18901865098837,-31.8173435496911
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1ccc(cc1)[N+](=O)[O-]",48.0070395068282,15.9773768651165
"c1ccc(cc1)/N=N/c1ccccc1",-0.657747194628433,-25.3412414808069
"O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2c2c1ccc1c2cc2c(n1)ccc1c2cccc1",10.4415342023871,-53.2600970824958
"CCCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",0.0854702734619875,45.1108919326387
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"Oc1ccc2c(c1/N=N/c1ccccc1)cccc2",-0.630293415626202,-40.992521549689
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"OC(=O)COc1ccc(cc1Cl)Cl.[Na+]",6.83396036977105,3.65498540564475
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"OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncn1c2ncc1",45.6226204869034,15.8626120344408
"O=NN1CCCC1",24.2288495087919,27.4251089136874
"[O-][N+](=O)c1cc(O)c(cc1Cl)N",13.5255687351942,-7.25249654434452
"C=CCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C#N)C[C@@H](C1)C",27.1397176864529,0.670658112520836
"OC(=O)C([C@](C([C@@](C([C@@](C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F)(Cl)F)(F)F",8.04117388644625,21.694152525393
"O[C@@H]1[C@H]2O[C@H]2c2c([C@H]1O)ccc1c2c(C)cc2c1cccc2C",11.7868445850245,-54.7691717573419
"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",1.91374959238028,8.68418431320724
"CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC",-24.4829223828538,3.84560570603713
"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",-21.5174301505434,34.9047439872197
"O[Cl](=O)(=O)=O.C[N+]1=CC=C(CC1)c1ccccc1",-17.3625334502463,-13.5649312177605
"OC(=O)O.N",11.6553481490008,21.8751265896169
"COc1nsc2c1c(ccc2)[N+](=O)[O-]",15.5750455811971,-20.1600872425839
"O=NN(CC(=O)COC(=O)C)C",-11.6097499501401,23.9107072454114
"CC/C=C/C=C/C=C/C=C/C=C/OC[C@H](O)C",0.236238890744699,45.3871841582836
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"CC(=O)/C=C/c1ccc2c(c1)OCO2",-26.3526260983918,-8.53992040186847
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"c1ccc2c(c1)cnc1c2cccc1",19.6000368813743,-33.3521759324244
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"C/C(=N\O)/CC",3.12062115305993,44.6390082095244
"c1ccc2c(c1)c1ccc3c4c1c(c2)[C@H]1O[C@H]1c4ccc3",-22.2015290717798,-41.8965079739165
"[O-][N+](=O)c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])[N+](=O)[O-]",21.213325634419,-15.9022935426121
"O=C([C@@H]1OC1)NCc1ccccc1",-9.37873234410655,11.0894004935755
"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",-37.1493026074332,30.7881898476534
"O=NN(C(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O",5.22427323453133,11.4853621163541
"C([C@@H]1OC1)C[C@@H]1OC1",2.71259004784042,36.3562130202474
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"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",-18.9186427700679,40.1278121048859
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"OC(=O)c1ccccc1O.CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C",-14.7192976748918,-2.34828724253251
"N1[C@@H]2[C@H]1c1cccc3c1-c1c2cccc1[C@H]1[C@@H]3N1",-24.5888380056893,-34.9251128778394
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"NC(=O)/N=N/C(=O)N",19.3087668031688,9.02445724703972
"ClCCNCCCNc1c2ccc(cc2nc2c1nc(OC)cc2)Cl.Cl.Cl.O",39.2621022129232,-24.3419931447068
"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",22.7760614470619,42.2120997050735
"OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(O)c(nc1=O)N",43.1758545131211,17.5372505926867
"Cc1ccccc1C.Cc1cccc(c1)C.Cc1ccc(cc1)C",-13.9197439035271,-14.0707329269195
"O[C@H](COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OC[C@@H](COC(=O)C(=C)C)O)(C)C",-29.0345049903583,4.71225843789072
"O=C(N[C@H](C(=O)O)C)COc1ccc(cc1Cl)Cl",6.78788291928232,5.58791503702799
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"COC(=O)C1=C(CC)[C@@H](OC1=O)C",10.3444353516585,50.4581334473078
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"Nc1cc(N)c(cc1/N=N/c1ccccc1C)C",-2.37698822394552,-23.3905249202918
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"O=c1oc2c([nH]1)cccc2",10.200454600072,-38.0680029620893
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"[O-][N+](=O)c1ccc2c(c1)[nH]nc2",30.5924906356554,-17.343728351009
"CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSC(=O)c1ccco1.[Na+]",9.42396690317428,11.2759441739675
"[N-]=[N+]=C1C=NC(=O)NC1=O",20.8610095272697,8.21371734421378
"Cl[C@]12C(Cl)(Cl)[C@@]3([C@@]4([C@]1(Cl)[C@@]1([C@@]2(Cl)[C@@]3([C@]4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl",21.0749770851374,44.3577900975687
"CCCCCCCOc1ccccc1NC(=O)OCCN1CCCCC1.Cl",-24.1861865808108,6.83386451098295
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"CC/C=C/C=C/C=C/C=C/C=C/C=C/OC[C@@H](CO)O",0.283179494369392,45.2761038534902
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"CCN/N=N/CC",21.0469615870669,23.6626428083452
"COc1ccc(cc1/N=N/c1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]",-1.83962091312091,-38.6001132438072
"Cc1cccc(c1)/N=N/c1ccc(cc1)N(C)C",-1.01769034079382,-28.0364942439066
"COc1ccc(cc1)/N=[N+](/c1ccc(cc1)OC)\[O-]",-7.66197386592641,-20.7751714616672
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"OC(=O)O.[K+].[K+]",11.7796088676838,21.9638839008538
"OC(=O)C[C@@H](C(=O)O)N.[Na+].[Na+]",4.6805830024015,17.9117485515383
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"C=CCC[C@H]1CO1",2.43244809821996,36.9467595798486
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"CC(=O)Oc1ccccc1C(=O)O",-5.95320167169183,-10.6575065283836
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"ONc1ccc(cc1)/N=N/c1ccccc1",-9.03203965249471,-23.6912103033658
"BrCC(=O)NCc1ccccc1",-9.28830740468558,10.9752234661561
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"Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-]",13.561130916073,-15.8533915326632
"O=C([C@@H]1OC1)Nc1ccccc1",-4.47708398707984,7.88098548501522
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"CCCCN(CCCCO)N=O",24.1815987304039,28.6935447946768
"COc1cc2O[C@H]3[C@H](c2c2c1c1CCOC(=O)c1c(=O)o2)CCO3",-41.7255652646922,-24.0595314767383
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"c1ccc(cc1)c1ccccc1OC[C@H]1CO1",-29.9879802373482,2.37105435581954
"BrCCSC[C@@H](C(=O)OC)NC(=O)C",-17.5420785464434,15.8731127358767
"Cc1ccc2c3c1CCc3c1c(-c3ccccc3[C@H]3[C@@H]1N3)c2",-23.6351373676129,-36.2162377028565
"Cc1ccc(cc1)N(C)C",-2.2326406821466,-27.2825332302501
"CNC(=O)Oc1ccc(cc1)c1ccccc1",-15.6840461994355,-2.76601754317972
"C[C@@H]1CCC[C@@H](N1CCC[C@](c1ccccn1)(c1ccccc1)O)C.Cl",12.9932997445498,-23.2704910748287
"BrC[C@H](CO[P@@](=O)(OC[C@@H](CBr)Br)O)Br",16.4728759692216,41.4887290221166
"O=Nc1ccc2c(c1)cccc2",-6.93120728910218,-30.1123168225583
"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]3[N@@]4C[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",-19.7512550271277,37.6032932627579
"c1cc2ccc3c4c2c(c1)ccc4ccc3",-8.95976983385793,-36.5806782411959
"NCC(=O)O.Cl",5.00601090005367,22.884353553164
"COc1cc(/N=N/c2ccccc2)ccc1N",0.101775392761084,-22.7282744757954
"C=CCOc1ccccc1OC[C@@H](CNC(C)C)O",-33.2839047965567,3.87070596890091
"C/C(=N\O)/C(=O)C",-8.94373197115689,42.5281243399937
"c1ccc2c(-c3ccccc3[C@@H]3[C@H]2N3)c1",-23.9772353083785,-34.6708648604297
"COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@]2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2",-31.6363904781718,-4.38968460204544
"OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1.Cl",-21.0079737829459,-11.5099435155278
"Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O.O",-36.835658560307,-25.639240933233
"ClCc1cccc(c1)/N=N/c1ccc(cc1)N(C)C",-0.973026600793133,-28.1217769251122
"C[C@H]([C@@H](CCl)Br)Br",16.4590792268979,39.6156591861237
"CNCc1ccc(o1)CSCCN/C(=N/S(=O)(=O)C)/NC[C@@H](c1ccc(cc1)O)O",-24.0109853901968,-2.10781925512257
"COC[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)cn3C",26.8919207454064,-1.90296992376476
"CC(=O)N[C@H](C(=O)O)CSCCCl",6.47348244846628,11.2200612141251
"CC([C@@H]1CC[C@@]2(CC1)OC2)(C)C",-14.0542690328347,36.2262811356918
"CC(=O)/C=C/C1=C(C)CCCC1(C)C",-7.99783682451587,49.9124624832132
"Cc1ccc(cc1C)S(=O)(=O)O.[Na+]",2.89664660101669,-35.5405031840282
"CCc1cccc2c1oc(c2)[C@@H](CNC(C)(C)C)O.Cl",-20.0377674338868,-46.4448941502678
"c1ccc2-c3cc4ccc5c(c4cc3[C@@H]3[C@H](c2c1)N3)cccc5",-23.5083727746739,-35.0547143646252
"CCc1cc(N)cc(c1Cc1c(C)cc(cc1CC)N)C",-3.46219561796197,-17.8336455733329
"CC(=O)CC(=O)C",-10.8499917291393,29.618939003259
"[CH-]1N=c2c(=C([N+]1=O)N)ncn2C",41.1920472988522,-4.746250817135
"C/C=C(\C=O)/Cl",-4.47150218493748,43.8760373435418
"NC(=N)NC(=O)c1nc(Cl)c(nc1N)N.Cl",30.8940956444979,3.21317500745559
"O=C1CN(CCCN2CC(=O)NC(=O)C2)CC(=O)N1",-4.77084353387393,13.3196239680187
"CC(c1ccc(c2-c(c1)c(C)cc2S(=O)(=O)O)C)C.[Na+]",-16.246787336435,-30.919872769304
"ClC[C@@]12[C@H](Cl)[C@H]([C@H](C2(CCl)CCl)CC1(Cl)Cl)Cl",18.5622524042193,37.9478017936022
"OC(=O)COc1ccc(cc1Cl)Cl.CC(N)C",6.83995259898907,3.70256298030583
"C=C[C@@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Br",-32.8459123592823,-18.1717818732968
"O[C@H]1[C@H]2O[C@H]2c2c([C@@H]1O)ccc1c2cc2ccccc2c1C",10.6903682727118,-54.4502692795767
"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",2.91448671561455,-41.8122398565001
"COc1ccc2c(c1)[nH]c1c2CCN=C1C.Cl.O.O",-27.2679572905804,-17.2467202369368
"Nc1ccc(cc1)Cc1ccc(cc1)N.Cl.Cl",-0.996440204101837,-18.2475251389216
"OC(=O)[C@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)N",6.80397277162795,15.7232727582198
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1C",32.1819968089796,-34.368611142195
"Br[C@H](C(C)(C)C)C(=O)Nc1ccccc1",-5.24401266624875,7.9363090759177
"ClCCN(CCCNc1c2ccccc2nc2c1cccc2)CC.Cl.Cl",37.7549904239374,-24.5522848634132
"CN(c1cc/c(=N\N)/[nH]n1)C[C@H](O)C",8.27097483985197,45.1758230578152
"CC[C@]1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O",17.4071087565324,-45.5226038175988
"C[C@H](CO)Cl",16.4702206240502,36.9212876054738
"Cc1ccc(cc1N)/N=N/c1ccc(c(c1)N)C",-2.73679794884611,-22.719934372916
"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",-24.9530219168226,39.4021409522678
"O[C@@H]1C=Cc2c([C@H]1O)cc(c1c2cc2ccccc2c1)C",1.30322135320011,-50.861131176289
"OC(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C",-37.1914952283126,-14.5049090241734
"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",1.44210405188302,8.6684252870411
"O1C[C@@H]1Cc1ccccc1",-29.1875547148591,-2.90192479143142
"C[n+]1c2ccccc2c(c2c1cccc2)N.Cl",30.2024299881699,-29.8267785595492
"CCCCCN1[C@@H]2[C@H]1c1ccccc1-c1c2cccc1",-25.5175400740508,-31.7116612300531
"CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1",-26.1221227174036,1.23004107271959
"O=CC1=CC[C@H](CC1)C(=C)C",-10.7899237526217,48.0929171212115
"O[Cl](=O)(=O)=O.N=c1ccc2-c(c1)oc1c(n2)c2ccccc2c(c1)N",7.06756689105625,-33.1801929137543
"C[C@@]1(CO1)C=C",-6.03680601385715,28.2543876629687
"[N-]=[N+]=NCc1ccccc1",-13.4382105286808,-9.3254151817391
"CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C",-13.2984284247599,45.4557316495371
"CCOP(=O)(OCC)OCC",12.2153997622243,14.3168432539542
"C[C@H](C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl",7.47059721914803,2.40350298851393
"[N-]=[N+]=Nc1ccc2c(c1)nc1c(c2Nc2ccc(cc2OC)NS(=O)(=O)C)cccc1",32.0799367404271,-34.2678357767728
"O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1n1ccc(=N)[nH]c1=O)COP(=O)(O)O",44.3024690364704,18.155948315867
"O=CC1=C[C@@]2(O)CC(C[C@H]2[C@]2([C@]1(C=O)C2)C)(C)C",-16.8914501702629,44.5588020971213
"C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N@@]3[C@H]2[C@H](OC1=O)CC3",-45.6831785120907,21.5375716378466
"CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H]1OC(=O)[C@@H]2OC(=O)C",-19.4756357543984,21.1143146645611
"CC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2",37.3580649854651,-13.4680679554545
"OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na+].[Na+].[Na+].[Na+]",5.14939440651753,22.1943741311977
"O=C1NC(=O)[C@](N1)(c1ccc(cc1)O)c1ccccc1",-10.4453330131397,6.77315315508662
"C1C[N@@]2CC[N@]1CC2",12.5357210999134,28.450910700234
"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",16.2010198956432,41.6940271433852
"Nc1ccc2c(c1)cc1c(c2)cccc1",4.97742612757696,-20.983085355787
"Br/C=C(\c1ccc(cc1Cl)Cl)/OP(=O)(OC)OC",10.7777820257191,6.86072145083437
"COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(c(c2)OC)O)ccc1O",-27.1786488584085,-9.609689702992
"OCCN1CN(CCO)CN(C1)CCO",11.5178764082134,30.2493110937477
"O=c1c2ccccc2[nH]c2c1cccc2",22.2239851260931,-34.0058230291767
"ClCC=CCCl",-7.32890183571286,32.1730024016699
"[O-][N+](=O)c1ccc2c(c1)ccc1c2ccc(c1)[N+](=O)[O-]",21.5942050662609,-16.3654663584048
"CCC(c1cc(N2Nc3c(N2)cccc3)c(c(c1)C(CC)(C)C)O)(C)C",-22.1570837483261,-1.12745912356037
"C[C@]1(OC1)c1ccc(cc1)c1ccccc1",-8.78027169415464,-16.0712779940398
"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]3[N@]4C[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",-19.7503000001787,37.608331516928
"O[C@@H]1C[C@@]23[C@](C1)(O3)C=CC=C2",0.479584588465683,41.4323810589423
"COc1ccccc1C[C@H]1CO1",-28.7869495535553,-4.07020498140035
"ClCC(=O)O[C@H](P(=O)(OC)OC)C(Cl)(Cl)Cl",11.2140758929734,19.5114128511217
"Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccccc1)cccc2",-0.630349864948795,-40.9917315328997
"O=c1ccc2c([nH]1)ccc1c2nc(n1C)N",46.096545027794,-8.20578069821373
"ClCCN([P@](=O)(O)N)CCCl",16.7648358515566,32.7554090945354
"OC(=O)[C@H](c1ccc2c(c1)[nH]c1c2cc(cc1)Cl)C",22.9260990515999,-41.493193860429
"c1ccc2c(c1)c1ccccc1cc2",-8.19760726932902,-35.9199084430909
"CC(c1cc(ccc1OP1OC[C@]2(CO1)COP(OC2)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C",-19.3094615745016,-2.35799193309079
"CCOCn1c(=O)n(cc(c1=O)F)C(=O)c1cccc(c1)C(=O)Oc1nc(ccc1C#N)OC(=O)c1ccccc1",-9.44727823886064,-0.193137655476322
"C1CC[C@@]2(CO1)CO2",5.87695678839791,35.0454095603508
"[O-]/[N+](=N\c1ccccc1)/c1ccccc1",-7.63889045058612,-20.994147529551
"Nc1ncc2c(n1)nc[nH]2",47.6363294904807,11.0040027449166
"Cn1cnc(c1Sc1ncnc2c1nc[nH]2)[N+](=O)[O-]",49.6730206663273,11.8050791744444
"[O-]/[N+](=N\c1ccc(c(c1)Cl)Cl)/c1ccc(c(c1)Cl)Cl",-7.49351975243094,-20.8400416175591
"OC(=O)/C=C\C(=O)O.CCC(=O)N([C@@H]1CCC[C@H]1N(C)C)c1ccc(c(c1)Cl)Cl",1.00492002998533,4.92355619618051
"NC(=O)O[C@H]1CO1",-0.141244539250375,15.5665524581732
"O/N=c\1/[nH]c2c(n1C)ccc1c2nc(C)cn1",45.4596317123033,-4.27783263577937
"COC(=O)N/N=C/c1c[n+]([O-])c2c([n+]1[O-])cccc2",37.368442605763,-13.4534603287018
"OS(=O)(=O)O.NNc1nnc(c2c1cccc2)NN",26.6109406831076,-27.3710271206355
"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+]",0.922791015279227,-34.5378371317601
"OC(CN=[N+]=[N-])CN=[N+]=[N-]",9.15212854054408,39.9230744012845
"Oc1cc2O[C@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)CCO3",-39.5969425337655,-24.4513653748693
"CN(/N=N/c1ccc(cc1)Cl)C",-0.535327611778303,-11.6296201948705
"Clc1nnc(c2c1cccc2)Cl",25.2072463810065,-26.2684063445408
"Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3",-15.6735398321805,-38.1442079637753
"CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F",29.5948762378609,13.5203346478065
"CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cc1ccc(cc1)S(=O)(=O)O",-5.6740534637306,19.4407509651461
"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",-17.2203539600188,42.0629981875027
"Brc1c(Oc2ccccc2)c(Br)c(c(c1Br)Br)Br",-12.2608401595082,-18.3417296420014
"C[n+]1c2ccccc2cc2c1cccc2.Cl",30.0846162507688,-29.5510213355401
"COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(CC2)C",-34.3056470408154,-4.99203683382932
"OC1=CC(=O)C1=O",-8.5714057902821,38.3349401968993
"[O-][N+](=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)[N+](=O)[O-].[Na+]",17.802541906401,-14.8450921848098
"O=Cc1ccc(cc1)/N=N/c1ccc(cc1)N(C)C",-0.785556606949155,-29.3549171661532
"C[C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)cn3C1CCCC1",26.0921088982602,-0.141441166198881
"OC(=O)CC[C@@H](C(=O)O)N.[K+]",4.24186264899262,17.2384152021435
"CC(=O)Nc1ccc(cc1)/N=N/c1cc(C)ccc1O",-7.54272378548772,4.82989509482112
"OCc1ccccc1/N=N/c1ccc(cc1)N(C)C",-1.23813437432639,-28.4583628678337
"CNC[C@@H](c1ccc(c(c1)O)O)O",-24.5255901491255,-3.47973604754176
"O[C@@H]1C=Cc2c([C@H]1O)cc1c(c2)c2ccccc2cc1C",1.20101531821266,-52.7514188652045
"OC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2",18.9677612351374,-42.5431452328523
"COc1cc(/N=N/c2ccc(cc2)N)c(cc1/N=N/c1c(O)c2cc(N)ccc2cc1S(=O)(=O)O)C.[Na+]",4.07861577571792,-43.8058240478451
"CSCC[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)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)O)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CO)CO",3.99014221620853,9.38236568238941
"COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1[C@@H]1CCO[C@H]1O2",-39.6893778904374,-24.463946491225
"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",2.17155002760891,8.78566075627124
"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",3.91321391888231,-42.5456821505654
"Cc1ccc(cc1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C",-17.9505274945879,-5.84463035306494
"O=C1C=C(O)C(=O)c2c1cccc2",-22.239557529271,-24.0963190257744
"Clc1ccc(c(c1)Nc1ccccc1C(=O)O)C(=O)O.[Na+].[Na+]",-0.161945955810882,-6.02758843468255
"CCCCCCCCCCCC(=O)OCCS(=O)(=O)O.[Na+]",-15.5717371013864,24.5136623662678
"C[C@@H](C(C)(C)C)O[P@@](=O)(Cl)C",11.3693994377697,46.1511045303914
"OC(=O)/C=C\C(=O)O.COc1ccc(cc1)CN(c1ccccn1)CCN(C)C",10.1551691672113,-25.7709134867178
"Oc1ccc(cc1)/C=N/n1nnc2c(c1=O)[nH]c1c2cccc1",32.0380512287972,-39.444297655587
"C1[N@@]2C[N@@]3C[N@]1C[N@](C2)C3",21.6805762734939,20.7367573825048
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"O=C1C(=O)[C@]2(C([C@@H]1CC2)(C)C)C",-15.1486246582364,41.3661290414344
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