path: root/regression/Mouse_TD50_log10.csv

SMILES,-log10(TD50)
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,5.69864562180285
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.57545811948071
Nc1cccc2c1cccc2N,2.98969119009651
C=CCc1ccc2c(c1)OCO2,3.49989385559197
C=CC(c1ccc2c(c1)OCO2)O,3.39839017282028
ClCOCc1ccc(cc1)COCCl,4.8785042472232
CCOc1ccc(cc1N(=O)=O)N=C(O)C,1.99463570723065
COc1ccc(cc1)CC=C,3.45652342565506
CCCc1ccc2c(c1)OCO2,3.11846604916836
COc1ccc(cc1)C(C=C)O,3.45344822375589
CCOc1ccc(cc1)N=C(O)C,1.9229625218783
CCOc1ccc(cc1N)N=C(O)C,1.97234685910063
ClC=C(CSC(=O)N(C(C)C)C(C)C)Cl,4.00520542468643
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,5.48929076815622
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,5.47582616360758
ClCC1(CCl)C(=C)C2(C(C1(Cl)C(C2Cl)Cl)(Cl)Cl)Cl,4.65611412744441
N=c1ccc2c([nH]1)n1ccccc1n2,4.06116374883155
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,3.29248107738588
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,3.20549948395771
ClC1C2(Cl)C(C(=C)C1(Cl)C(C2(Cl)Cl)(Cl)Cl)(C)C,5.63028909694773
Nc1ccc2c(c1)cccc2,3.56040190864273
Nc1cccc2c1cccc2,3.32788306624433
N=c1[nH]c2c(n1C)ccc1c2cccn1,4.00490038333734
N=c1ccc2c([nH]1)n1cccc(c1n2)C,4.56476269487085
OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1,4.36104494242722
Cc1cnc2c(n1)c1[nH]c(=N)n(c1cc2)C,3.9432597526062
N=c1ccc(c([nH]1)N)N=Nc1ccccc1,3.47699642547475
OC(=N)OCC(c1ccccc1)COC(=N)O,1.50661059283619
C=CCc1ccc(c(c1)OC)OC,3.96541789362382
OC1=NC(=O)CN(C1)CCCN1CC(=NC(=O)C1)O,4.05382263004069
OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1,2.73408125059275
OCCN(c1ccc(c(c1)N(=O)=O)NC)CCO,3.51102589667366
OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,3.27751595812068
N=c1ccc2c([nH]1)[nH]c1c2cccc1,3.56571840966928
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,4.31343284585274
Nc1ccc(cc1)Oc1ccc(cc1)Cl,2.80268812698361
Nc1ccc(cc1)c1ccc(cc1)F,5.21543115135748
O=Nc1ccc(cc1)Nc1ccccc1,2.76567008843675
C#CC(N=C(c1cc(Cl)cc(c1)Cl)O)(C)C,3.26232783567371
OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N,2.65498207514526
Nc1ccc(cc1)c1ccccc1,4.90623881205532
Nc1ccccc1c1ccccc1,2.17924008411906
N=c1[nH]c(C)c2c(c1)[nH]c1c2cccc1,4.19461564122003
N=c1[nH]c2[nH]c3c(c2cc1C)cccc3,3.94863321188695
N=c1nc2[nH]c(=N)[nH]c(c2nc1c1ccccc1)N,3.62397508422024
c1ccc(cc1)NNc1ccccc1,3.85040397671511
Nc1ccc(cc1)c1ccc(cc1)N,3.97091109852434
Nc1ccc(cc1)Oc1ccc(cc1)N,3.77520418499051
Nc1ccc(cc1O)c1ccc(c(c1)O)N,2.78715309282145
CCC1(c2ccccc2)C(=NC(=O)N=C1O)O,4.49846093276683
Nc1ccc(cc1)Sc1ccc(cc1)N,3.81392486075615
Cc1cc2ncccc2c2c1n(C)c(=N)[nH]2,4.13651722843155
Nc1ccc(cc1)Oc1ccc(c(c1)N)N,4.20909414206742
CCS(=O)(=O)c1ccc(c2c1cccc2)S(=O)(=O)N,4.1519229206487
CCC1(c2ccccc2)C(=NCN=C1O)O,4.19907874777176
Nc1ccc(cc1N)c1ccc(c(c1)N)N,2.87156178779766
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,2.26558510076895
O1CC1COc1cccc(c1)OCC1OC1,3.96121048308802
OC(=NNc1ccc(cc1)C(=O)O)CCC(C(=O)O)N,3.00663546058671
O=N(=O)c1c(C)c(N(=O)=O)c(c(c1C(C)(C)C)N(=O)=O)C,3.36933874252641
CCOc1ccc(cc1)NC(=O)CC(O)C,1.60610193429979
CNNCc1ccc(cc1)C(=O)NC(C)C,5.59834505626796
CCCCOP(=O)(OCCCC)OCCCC,2.37617613809879
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,5.45837978271086
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,5.62082468559677
c1ccc2c(c1)[nH]c1c2cccc1,3.00840956792019
Nc1ccc2c(c1)c1ccccc1o2,4.63557383612459
O=N(=O)c1ccc2c3c1cccc3CC2,3.63843562896742
Clc1ccc(c(c1)Cc1ccccc1)O,2.20947231774172
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,3.60328631398624
Cn1c(=N)[nH]c2c1cc(cn2)c1ccccc1,3.82961644529751
N=c1[nH]c(C)c2c(c1C)[nH]c1c2cccc1,3.71522800553458
COc1cc(N=Nc2ccccc2)ccc1N,3.57693014197402
OC(=O)C(Oc1ccc(cc1)C1CC1(Cl)Cl)(C)C,4.66873736478292
Nc1ccc(cc1)Cc1ccc(cc1)N,3.78669819652114
CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC,3.00689267169164
CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)O,2.69391933998036
ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl,6.30849284333198
CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC,2.72299979308245
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,4.01806588626032
COC1=CC(=CNNC(=O)c2ccncc2)C=CC1=O,3.99565360601345
OC(=O)CSc1nc(Cl)cc(=Nc2cccc(c2C)C)[nH]1,4.47685134531101
CCn1c2ccc(cc2c2c1cccc2)N,3.73619909775546
Nc1ccc(cc1C)c1ccc(c(c1)C)N,3.87056411764216
COc1cc(ccc1N)c1ccc(c(c1)OC)N,3.51984772768228
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,6.35932412930196
COC(=O)C(c1ccccc1)C1CCCCN1,3.36792628011398
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,2.90242813984319
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F,3.40907776278343
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,3.07739665298382
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,4.44238764810069
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,4.05157379345004
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,2.27319937221265
Clc1ccc2c(c1)C(=NC(C(=N2)O)O)c1ccccc1,3.90356405536881
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,3.1346631965919
OC1=NC(=NC1(c1ccccc1)c1ccccc1)O,3.63027485536809
CC(=Nc1ccc2c(c1)Cc1c2cccc1)O,4.46858840196758
CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O,4.58439893237254
CC1=CC(=NNc2ccc(cc2)N=C(O)C)C(=O)C=C1,2.42163392389298
CCn1nc(c2c1C(=NCC(=N2)O)c1ccccc1)C,3.37173832054132
ClCCOS(=O)OC(COc1ccc(cc1)C(C)(C)C)C,3.32620540777912
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,2.52820085903487
O=C1c2ccccc2C(=O)c2c1ccc(c2N(=O)=O)C,5.23377085177739
OC(=O)c1cn(C)c2c(c1=O)ccc(n2)C=Cc1ccc(o1)N(=O)=O,4.62838918456316
O=C1c2ccccc2CN2N1Cc1ccccc1C2=O,2.48504605436068
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,3.53946624768905
O=C(c1ccccc1N)OCC=Cc1ccccc1,1.99200828267475
COc1ccc(c(c1)C=Cc1ccc(cc1)N)OC,3.4252521102149
Cc1c(cccc1C)N=c1cc(Cl)nc([nH]1)SCC(=NCCO)O,3.91517319774432
CCCc1c(OCCCCc2n[nH]nn2)ccc(c1O)C(=O)C,3.45371547887796
Cc1ccc(c(c1)N(=O)=O)NN=C1C(=O)C=Cc2c1cccc2,0.93733929490378
Clc1ccc(cc1)c1ccc(cc1)COC(C(=O)O)(C)C,3.29644835921614
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,5.08429535857156
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,3.5039114299837
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,3.62984334846814
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,3.08949571526095
CN(CCOC(c1ccccn1)(c1ccccc1)C)C,3.11181125114687
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,5.55284007459402
OC(=O)C1=CC(=NNc2ccc(cc2)S(=O)(=O)Nc2ccccn2)C=CC1=O,2.50340244908078
Cc1ccc(c(c1)C)NN=C1c2cc(ccc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O,2.78503232155314
CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O,6.83652516590471
ClCCN(C(COc1ccccc1)C)Cc1ccccc1,4.75346028924511
CC1CCCC(=O)CCCC=Cc2c(C(=O)O1)cc(O)cc2O,3.91185975485865
CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,5.24882982545618
COc1cc(CN=C(CCCCC=CC(C)C)O)ccc1O,3.26216948365418
CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C,3.71739634403575
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,3.74661681895192
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,2.94130361210975
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,3.06558677255154
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,2.43468188450778
Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3,6.48453878812744
CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=NC(C(=O)O)Cc1ccccc1)O,4.79932205151095
C#CC1(O)CCC2C1(C)CCC1C2CCC2=C1CCC(=O)C2,6.0292227040406
OCC1=CC2C3C(C3(C)C)(O)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)O,5.21722506495724
O=CC(N=C(C(N=C(C(N=C(O)C)CC(C)C)O)CC(C)C)O)CCCNC(=N)N,3.8833395145158
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)OC(=O)C,5.40495606640962
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,1.98003443001806
OC1=NC2C(C=C1)(C)C1CCC3(C(C1CC2)CCC3C(=NC(C)(C)C)O)C,3.05796032292675
CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C,4.27962663483055
OCC1N=C(O)C(CC)N=C(O)C2C(Cl)C(CN2C(=O)C(N=C(CC(N=C1O)c1ccccc1)O)CO)Cl,4.38481637686251
CC(CC(=O)OC1CC2(COC(=O)C)C(C=C1C)OC1C3(C2(C)C(OC(=O)C)C1O)CO3)C,5.72291086666732
CCC(C(=O)OC1CC(C)C=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)C,2.89515391902056
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,2.74658538531947
CCCCC(COP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC,2.22988283214426
CCC(=C(c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1,4.92751136535069
OC(=O)C(CCCOc1ccc(c(c1)c1ccccc1)OCCCC(C(=O)O)(C)C)(C)C,3.90166406266331
OC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)C)CCC(O)(C)C,7.11322861415348
ClC(C(Cl)(Cl)Cl)(Cl)Cl,2.84535054022718
ClC(C(=O)O)Cl,3.03484575673891
ClCC(Cl)(Cl)Cl,2.96484504151802
ClC=C,3.4574090701786
ClCC(Cl)Cl,3.38480388337012
OC(C(Cl)(Cl)Cl)O,3.21897553097254
ClCC=O,3.33734762771756
FC=C,3.75414860679831
OC=NN=CO,2.12002904682204
N=c1nc[nH][nH]1,3.5215728016743
CCBr,2.30893363973199
OCCBr,3.21540199908708
CCCl,1.55197404864673
N1CC1,5.05781174074408
CN(C(=N)O)N=O,4.92326971975716
O=NN(C(=N)NN(=O)=O)C,4.86009596769189
CC(=N)O,1.29278018271655
CC(=N)S,3.93085967726244
CC(=NN)O,3.87627599904289
CN(C=O)N,4.7329916623841
COS(=O)(=O)C,3.53949113816369
CCNN,3.96195907055685
CNNC,5.72195805859604
CN(N)C,4.181167724007
NNCCO,5.28258159466355
OC(=O)C(Cl)(Cl)Cl,2.44680252505373
ClC(C(Cl)(Cl)Cl)Cl,3.54782580368075
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,4.48976839527022
Oc1cc(ccc1NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)O)NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O,3.00993348882841
COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,5.08368445859624
Nc1ccc(c(c1)N)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(C(=NNc1ccccc1)C2=O)S(=O)(=O)O,4.01300602661407
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,5.0265651535451
ClCCN(c1ccc(cc1)CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)CCCl,6.01984202661224
CCCNN,3.21195319253624
C=CC#N,3.92407193883709
ClCC=CCl,2.97332083918585
ClCC(CBr)Br,4.93895454506373
CC=CCl,4.18050917929508
ClCC(CCl)Cl,5.22657751793726
CC(C=O)Cl,3.85566422024964
OC(=N)OC=C,5.84648346877404
ClCC(Cl)C,2.61211209226382
SC1=NCCN1,3.63820962107382
CC1CO1,1.80402533864703
OCC1CO1,3.32936293953916
OCCN(C(=N)O)N=O,5.21144465515147
CCNC(=N)N(N(=O)=O)N=O,4.75383003497228
CCOC(=N)O,3.72195795084157
NNCC=C,3.32396396907111
CCN(C=O)N,4.49785977633234
COP(=O)(OC)OC,2.6213155140584
ClCCN(c1ccc(cc1)CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl)C)CCCl,5.73552638276279
COC1C=COC2(C)Oc3c(C2=O)c2C(=O)C(=CNN4CCN(CC4)C)C(=C(c2c(c3C)O)O)N=C(C(=CC=CC(C(C(C(C(C(C1C)OC(=O)C)C)O)C)O)C)C)O,4.38902910595317
CCCN(C=O)N,4.06518614337616
CC(O)(C)C,0.529500670653898
CCCCNN,3.86244463200689
Oc1ncc(c(n1)O)F,4.64290980268252
Oc1ccnc(n1)O,1.61022177670668
Oc1ccnc(n1)S,3.36736744331748
C=CC(=C)Cl,4.03489391615874
C=CC=C,3.59010571398137
ClCC=CCCl,4.91505183252354
Cc1ncc[nH]1,2.02115713967138
CC(=O)OC=C,1.3416628068415
CC(=C)CCl,1.95689368245942
ClC=C(C)C,3.78370741404715
COP(=O)(OC=C(Cl)Cl)OC,3.49677067996451
OC(=NCO)C=C,3.57988627183641
CC=NN(C=O)C,4.60084364924966
CC(=NO)CC,2.21257860372047
CC(CON=O)C,2.52198036820133
OCC(CBr)(CBr)CO,3.28148075862389
CCCCN(C=O)N,3.7795056501955
COC(C)(C)C,1.12897204983565
CCCCCNN,4.24071972147534
OCc1ccco1,2.57171303753719
C=CC(=C)C,2.39550507726487
CCOC(=O)C=C,2.4899576118414
O=C1CCCN1C,1.68445606426188
O=N(=O)c1cnc(n1CCOP(=O)(O)O)C,2.69575499719843
CN(N=Nc1[nH]cnc1C(=O)N)C,5.27553167642547
C=CCOCC1CO1,2.79737561195906
ClCOC(COCCl)COCCl,4.83911961715503
OCC1COC(O1)C(I)C,3.27183184548751
COc1sc(=O)n(n1)CSP(=S)(OC)OC,4.69945062595733
CCC=C(N(=O)=O)CC,5.572042186328
BrCC(C(C(C(CBr)O)O)O)O,4.44710881791297
ClCC(OC(CCl)C)C,2.95212601733302
ClCCOP(=O)(OCCCl)OCCCl,2.46926560232152
C=CCNNCC=C,3.52097163469851
C=CCN(CC=C)N,3.57859662391723
CN(N=C(CCC(=O)O)O)C,2.19174720461171
S=P(N1CC1)(N1CC1)N1CC1,5.92866102750604
CCCCCC(=N)O,1.77131833050016
CCSCCC(C(=O)O)N,3.35912571385084
OS(=O)(=O)NC1CCCCC1,2.4293052245432
CCCCOCCO,1.83952656056366
OCCN(CCO)CCO,3.17373447409142
Clc1cc(Cl)c(c(c1)Cl)O,2.26606346245148
Clc1cc(Cl)c(c(c1)Cl)N,2.87997614410592
Nc1cc(Cl)c(c(c1)Cl)N,2.34333304133432
ClCc1cccnc1,2.74591749883538
Nc1ccc(cc1)Cl,3.15392994585935
OC(=N)NN=Cc1ccc(o1)N(=O)=O,3.80841355140037
CN(c1ncnc2c1nc[nH]2)N=O,3.98833888120076
CN(c1ncnc2c1nc[nH]2)N=O,3.99551746582789
Oc1ccc(cc1)O,2.68964661103221
Oc1ccccc1O,2.65443930280485
OCc1occ(c(=O)c1)O,2.3343969122031
Clc1ccc(c(c1)N)N,2.02697208745097
Nc1ccc(c(c1)N)Cl,2.06417177437638
NNC(=O)c1ccncc1,3.70419295417285
NN=C(c1cccnc1)O,2.7792273980468
Nc1ccc(c(c1)N(=O)=O)N,2.39691686848615
Nc1ccccc1N,2.16770384537574
NNc1ccccc1,3.18090165460807
Nc1ccc(c(c1)N)O,2.93857780263426
CCN=C(Nc1ncc(s1)N(=O)=O)O,2.4552244479397
CC=CC=CC=O,2.73733326308791
OC(=O)CN(CC(=O)O)CC(=O)O,1.85646721847991
Nc1ccc(c(c1)N)C,3.66044549179984
NNCc1ccccc1,3.15600772199689
COc1ccc(cc1N)N,2.18327675889471
CCCc1cc(O)nc(n1)S,2.61932095497216
CN(N=CCCCC)C=O,4.61887013080331
O=CN(N=CCC(C)C)C,4.80459137381128
ClCCNP1(=O)OCCCN1CCCl,4.71263206974102
ClCCN(P1(=O)NCCCO1)CCCl,4.64153632684058
CC(COC(C)(C)C)O,1.8493921481996
Clc1cc(N)c(c(c1)C(=O)O)Cl,1.59541928792862
ClC(c1ccccc1)(Cl)Cl,5.69339092584603
O=N(=O)c1ccc2c(c1)[nH]cn2,2.64200048033514
O=N(=O)c1ccc(o1)c1csc(=N)[nH]1,4.42871712517927
O=N(=O)c1ccc(c(c1)N(=O)=O)C,3.79204274140427
NNc1scc(n1)c1ccc(o1)N(=O)=O,4.13967505516875
Oc1ccc2c(c1)OCO2,1.4880124296976
ClCc1ccccc1,3.31350095458646
O=N(=O)c1ccccc1C,3.02994150811046
COc1ccccc1N(=O)=O,2.93465559497024
Clc1ccc(c(c1)N)C,2.86102220113548
Clc1ccc(c(c1)C)N,3.73943710653477
NN=C(c1ccccc1)O,4.15220318525619
O=N(=O)c1ccc(c(c1)N)C,2.73979418569374
NNc1ccc(cc1)C(=O)O,2.43331109350203
COc1ccc(cc1N)N(=O)=O,1.65515419004669
COc1ccc(cc1)O,1.35117681404415
Cc1ccc(cc1)N,3.10831826446185
Cc1cccc(c1)N,1.8716422478502
Cc1ccccc1N,2.10572545388357
OC(=N)NNc1ccccc1,2.96197017715741
COc1ccccc1N,2.10546610604208
CCc1ccccc1,1.8218613814325
OC(=N)Nc1ccc(cc1)C,2.86273880674491
CC(=NNc1ccccc1)O,3.46733606613823
CCc1nccc(c1)C(=N)S,3.38001405148867
Cc1ccc(c(c1)N)C,2.28685553978499
Cc1ccc(c(c1)C)N,3.99000818783318
COc1ccc(cc1N)C,3.40248811963842
C=CC1CCC=CC1,3.0088447249251
NNCCc1ccccc1,3.96980639497076
OCC1OC(C(C1O)O)n1cnc(=N)nc1O,6.49901323534295
COC(=O)C1=CCCN(C1)C,3.59427895059354
CCN(C(=S)SCC(=C)Cl)CC,3.72452473216903
C=CCOC(=O)CC(C)C,3.35492651436341
O=CC(C(C(C(CO)O)O)O)N=C(N(N=O)C)O,5.98903851292683
CN(N=CCCCCC)C=O,4.82639600227594
CCCCN(N=O)CCCC,5.16189361863797
CCCCC(CO)CC,1.88939475563995
CCCCN(CCCC)N,3.50400117095026
CCCCNNCCCC,3.49449763020552
OC=Nc1scc(n1)c1ccc(o1)N(=O)=O,4.08431147091319
N=c1nc([nH]o1)C=Cc1ccc(o1)N(=O)=O,3.29744354333115
CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O,4.57655630949709
OC=NNc1scc(n1)c1ccc(o1)N(=O)=O,4.37179245054546
O=C1N=C(CN1N=Cc1ccc(o1)N(=O)=O)O,2.23073568001612
C=Cc1ccccc1,2.69543622662884
O1CC1c1ccccc1,3.0078363458963
O=C(c1ccncc1)NN=C(O)C,2.73476613949762
Oc1ccc(cc1)N=C(O)C,1.9699293386411
NNc1scc(n1)c1ccc(cc1)N,4.26135488798663
CC(=O)OCc1ccccc1,2.01823370256042
CCOc1ccccc1C(=N)O,2.50786428481124
OCc1ccc(cc1)NN=C(O)C,2.87374714323661
Cc1cc(C)c(c(c1)C)N,3.73654524740286
Cc1cc(N)c(cc1C)C,4.34353645371066
BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br,3.73640322582036
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,2.28177750662495
OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,3.44055394390324
OC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)C(F)(F)F,4.48830070736113
N=c1scc([nH]1)c1ccc(cc1)N(=O)=O,4.3470344837037
Cn1cnc(c1Sc1ncnc2c1nc[nH]2)N(=O)=O,4.49252847336474
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,2.15369120624037
NNc1scc(n1)c1ccc(cc1)N(=O)=O,4.34806889316021
O=C1CCc2c(O1)cccc2,2.31158856826939
OC(=O)C=Cc1ccc(c(c1)O)O,1.56545602552617
ClC(Cl)(Cl)Cl,3.66067776469962
NN=CO,3.21745024639835
NNC(=N)O,2.52716161067016
CNN,3.78548841713195
OS(=O)(=O)O,4.55700925059396
c1ccc2c(c1)cccc2,2.89560047412138
O=N(=O)c1ccc(o1)c1cnc2n1cccc2,3.92883512178266
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,9.31469053946421
Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl,4.53242668463486
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(=O)=O,3.39276467987626
Brc1c(Br)cc(c(c1Br)c1c(Br)c(Br)c(c(c1Br)Br)Br)Br,5.37914339214275
ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,4.40555001924187
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,4.86160378390841
c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4,4.67520859469792
O=C1c2ccccc2c2c3c1ccc1c3c(cc2)C(=O)c2c1cccc2,1.48417036123243
ClC#CCl,5.21847694857484
ClC(=C(Cl)Cl)Cl,3.02101177535483
FC(=C(F)F)F,3.14333624890408
ClC(=C)Cl,3.44743896771783
ClC(C(Cl)Cl)Cl,3.64171765553447
BrCCBr,4.40168081940171
ClCCCl,2.85557428060984
ClCOCCl,5.80046781149983
O1CC1,2.83983171904083
O=NN(C)C,5.59325042536726
ClC=C(Cl)Cl,2.58325992905273
OC=CC=O,3.70849117624414
C1COC1=O,4.76428860373729
CN(C(=O)Cl)C,4.30159009258036
c1ccco1,4.39841211109405
ClCCOCCCl,4.08718388538088
ClCOCCOCCl,4.53678382764167
O=NN1CCCC1,5.16864759645019
O=NN1CCN(CC1)N=O,4.60245821356755
C1CCCO1,1.74402636547642
O1CCOCC1,2.63537102890703
O=NN1CCCCC1,4.94351658392782
O=Cc1ccco1,2.68818511958987
c1cccnc1,3.51078632773191
Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl,3.61844281742018
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,3.64092910712428
O=NN1CCCCCC1,5.38516059392693
Clc1ccc(cc1)Cl,2.6581189485353
Clc1ccc(cc1)N(=O)=O,2.52256884412868
O=N(=O)c1ccccc1Cl,3.00153033245725
Nc1c(F)c(N)c(c(c1F)F)F,3.31951039240309
O=C1C=CC(=O)C=C1,4.32879684298607
O=N(=O)c1ccccc1,2.61899950362926
c1ccccc1,3.00341516564675
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,4.64277837658966
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,4.06370056936913
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,3.61520961709431
O=Cc1ccccc1,1.85261874854944
c1ccc2c(c1)occ2,3.67269604104697
O=c1ccc2c(o1)cccc2,3.15193990200917
ClCCl,1.88767856365338
CN(=O)=O,2.1144421091265
ClC(Br)Br,3.17563130914399
ClC(Br)Cl,3.53586975041282
ClC(Cl)Cl,3.03159659047834