path: root/test/data/loael_log10.csv

SMILES,-log10(LOAEL)
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.708504130518071
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.562185669729957
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,4.1923634710095
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.881851594670563
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.862477026836483
CCSCCSP(=S)(OCC)OCC,3.8363304781376146
CCOP(=S)(SCSC(C)(C)C)OCC,3.761071329055947
CCOP(=S)(SCSC(C)(C)C)OCC,3.6818900830083225
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.5808215990065824
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.5583489290076664
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.4839115859985257
CCSCCSP(=S)(OCC)OCC,3.438390469465577
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2892734840175564
CNC(=O)ON=CC(SC)(C)C,3.279354933743023
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.214609308077614
CCSCSP(=S)(OCC)OCC,3.2114833700975565
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,3.2073597030499945
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.1828815903345444
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.181185552590664
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.17413857281627
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.15165939778125
COP(=O)(SC)N,3.1496168181681017
CCSCCSP(=S)(OCC)OCC,3.095967788643371
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,3.0669625480301987
CCOP(=O)(SC(CC)C)SC(CC)C,3.0340541185681285
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,3.0223581855059054
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9922949848714975
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,2.992114842812477
CNC(=O)CSP(=S)(OC)OC,2.9623834298838276
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.9542918328405126
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.945200884671516
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.9135793124136327
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,2.891730947589717
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.841032479252694
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,2.8393449355158897
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.8126040288379697
COC(=O)C=C(OP(=O)(OC)OC)C,2.8064673663091533
CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913444787205846
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780088722095651
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,2.7357235589923254
CNC(=O)CCSCCSP(=O)(OC)OC,2.7259971584797102
CNC(=O)C=C(OP(=O)(OC)OC)C,2.6954106892252208
COP(=O)(SC)N,2.6872188202691456
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.656536110474117
S=C1NCCN1,2.6475451410814426
CO[C@H]1C[C@H](O[C@H]2[C@@H](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,2.6400224921305777
S=C1NCCN1,2.6113329684269977
CSc1ccc(cc1C)OP(=S)(OC)OC,2.58722449606466
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773931245047756
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.574872323972759
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.556351824168475
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544794940991511
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.535123534163985
c1ccn2c(c1)c1ccccn1CC2,2.532634779047481
c1ccn2c(c1)c1ccccn1CC2,2.525081641157035
CCCCSP(=O)(SCCCC)SCCCC,2.400725743606294
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835730984886627
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.382034369650292
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.3796920944047857
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,2.3794581267004147
Clc1cccc(n1)C(Cl)(Cl)Cl,2.363436572226187
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,2.345705066571037
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291771760877866
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.3072756256776152
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.30586339165449
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.305522611105816
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.303552585643347
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.3005785581028566
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,2.2845529417803028
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.28383935247679
COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,2.279648399460629
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.2763631288407944
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.264591836680996
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516841878251626
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.2515057293318974
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.1978216551444945
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,2.1977587356423003
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.197386253918403
COP(=O)(SC)N,2.195374308728777
CCP(=S)(Sc1ccccc1)OCC,2.19285891522893
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179453115832738
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831394187452
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,2.1708160064396655
O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,2.170489249563956
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.166195263910404
CCOP(=S)(SCSC(C)(C)C)OCC,2.159011337727985
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.158357220735308
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.1493208673274404
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.147116523672205
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.136235404765551
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,2.115911642527519
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.1064873655596497
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.100013836002389
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0898836794755726
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086834532678048
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,2.083733494184506
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,2.055246608541003
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,2.043687036967386
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031453089925099
COP(=O)(OC=C(Cl)Cl)OC,2.01190613701629
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.003276835699688
c1scc(n1)c1nc2c([nH]1)cccc2,2.0027008868218594
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984230836626338
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.995174580721666
COP(=O)(OC=C(Cl)Cl)OC,1.9826167609143026
CCSC(=O)N1CCCCCC1,1.9715133002072516
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.970072984415594
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591800622163116
CCCSP(=O)(SCCC)OCC,1.953059583145355
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272346016952324
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.9272346016952324
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.9202137253003189
S=C1NCCN1,1.912362964090979
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.9105214638308037
Cn1ccc(cc1)c1ccn(cc1)C,1.8864517065892894
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.8764698834729405
CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705257247682094
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.8683855983239663
COP(=O)(NC(=O)C)SC,1.8649045207291188
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.8628926956167913
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8615789730408934
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596261989594314
CCN(C(=O)SCC)C1CCCCC1,1.8560347937053205
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.8417219612836104
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.839127227064286
N#Cc1c(Cl)cccc1Cl,1.8376172724119182
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.8343980663660078
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.8251225317887336
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.822676311932484
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.8215618024989644
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.8008811326872818
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953447897403227
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7915411064331384
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.7648399262486318
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.7646689600328371
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.762716185951375
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.7231146190393076
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7199388911703593
Cn1ccc(cc1)c1ccn(cc1)C,1.7189606192955258
OC(=O)C(CCP(=O)(O)C)N,1.7139147659869969
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122784400323403
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008945110302025
OC(=O)COc1ccc(cc1C)Cl,1.7003119833896703
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.6936152253393488
CCP(=S)(Sc1ccccc1)OCC,1.692545997847334
ClC=C,1.6819242961542602
Clc1cccc(c1)c1ccccc1,1.6736034022154296
CNC(=O)CSP(=S)(OC)OC,1.6613534342198466
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472198275236094
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459179859992834
OC(=O)COc1ccc(cc1Cl)Cl,1.645495837712176
CN(C(=S)SSC(=S)N(C)C)C,1.6430065322806688
CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419922180615676
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.634384243478538
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,1.6296709127367837
CCNc1nc(NCC)nc(n1)Cl,1.60564260851438
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6041976513613139
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004830749905963
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6002232648473858
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893807758274923
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892278805459226
CCNc1nc(NCC)nc(n1)Cl,1.5803367432496098
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.5762301576092745
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5716520088670605
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,1.5677685243115875
CSCC(=NOC(=O)NC)C(C)(C)C,1.5609351506814901
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,1.5605489773769123
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5585962032954501
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,1.5583489290076664
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.556607905050547
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5561577793865926
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5495786521247166
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472563595503384
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.545404269691004
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.544794940991511
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408674363350185
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.5359174379958849
Nc1ncn[nH]1,1.5267524877379746
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5210913029596762
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,1.5001160855463784
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.494706280007023
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4910541489170026
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.4854933620064164
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790525467538025
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773248042644924
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4767089583187492
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717664757229925
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693339379312644
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564915192418
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4674690202978558
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.4637200327159137
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.4588688485359382
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,1.4477602578890079
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.4341833604664265
CC(Cc1ccccc1)N,1.432026666925968
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.4258773080045009
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.425430753490155
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,1.4232605359080428
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169436496248498
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411768549223864
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.407361157254589
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.3996617340957986
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386911326292958
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.3867647057191401
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.38429231462288
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.3668100197078572
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3480141696350159
[O-][As](=O)([O-])[O-],1.346882256311451
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344895454948849
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.3407141033806995
ClCC=CCl,1.3376348620298857
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,1.337211592910633
Nc1ccc(cc1)Cl,1.3276025478294455
CCCN(C(=O)SCC)CCC,1.3229499948297399
CC1=C(C)S(=O)(=O)CCS1(=O)=O,1.3227797931922503
[O-][Br](=O)=O,1.3215481796761979
CN(C(=S)SSC(=S)N(C)C)C,1.320296018260488
CON(C(=O)Nc1ccc(cc1)Br)C,1.316557131791205
Cc1cccc(c1O)C,1.3087934159478545
CN(C(=S)SSC(=S)N(C)C)C,1.3018126125664746
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.3000845505281575
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969279685778061
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.2961271811723454
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.2871938165512034
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868974239048914
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2861021978859164
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.2853782787787191
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.284860947612807
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.2801889149825447
O=N(=O)c1ccc(c(c1)N)C,1.2791837394165384
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.277437968445945
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2721654525785473
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677414071955087
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.2659001472859797
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,1.257891990558372
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548977242353638
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.2544517458552829
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544317829733265
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2530922201143766
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.248546783504515
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2479844548212862
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.2473147648397531
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436059108956834
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.2338506697914933
Nc1ncn[nH]1,1.2257224920739933
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.2252059487083533
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165872386632826
CNC(=O)ON=C(SC)C,1.210077892031153
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.2093971421064977
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.2065674883770998
CN(C(=S)SSC(=S)N(C)C)C,1.2049025995584182
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.204414605831456
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004688733256819
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945561875391824
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.1921982018467647
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,1.190210101109313
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1897753516391565
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094811004068
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.1824656462276484
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806220183604976
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.1772155619214317
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660761418016266
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607778133609328
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.1556672869067555
CSc1nnc(c(=O)n1N)C(C)(C)C,1.1549065113680643
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454113799630155
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,1.1405982961328438
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.1363658605248315
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362841073821635
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.1302250461529186
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.1227586528852163
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.1196725196711839
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190391367713262
CNC(=O)Oc1cccc2c1cccc2,1.1105492226016689
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.1096404303025282
CCSC(=O)N1CCCCCC1,1.1019882373500243
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,1.096834710239927
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.0914271054174036
ClCCP(=O)(O)O,1.0806685676816763
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0796286862285
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,1.0760849838314197
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.073006212855805
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0700360037576417
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.0653478352871022
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,1.0508625183405067
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502741411527379
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,1.0477389833223771
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.0472260591630864
Nc1nc(NC2CC2)nc(n1)N,1.0444974263760576
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.0444494281333818
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,1.0379519551622352
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375855640241274
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.0293761165818005
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.0286078218929438
IC(=C(I)I)I,1.0266470568305202
Nc1ccc(cc1)Cl,1.0088437852050327
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.0057291673643471
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.9930948334753268
OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.9925810806911158
[O-][N+](=O)c1cnc(n1C)C,0.9735218663566494
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.9729717982246292
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9654586351186034
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,0.9654586351186034
ClCC(=O)N(c1ccccc1)C(C)C,0.9639683216982795
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562889376797041
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.9526844239521021
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432599038484604
Oc1ccc(c(c1)C)C,0.94081663065326
N#Cc1c(N)nc(nc1N)NC1CC1,0.9367997050727508
CCNc1nc(NC(C)C)nc(n1)Cl,0.9358764304882291
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.926065305094668
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.9260463293806187
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.9253354045444381
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,0.9233464259432373
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9230902846182687
CCCCc1c(=O)nc([nH]c1C)NCC,0.9228044436321134
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204334437822366
CNC(=O)ON=C(SC)C,0.9090478963671718
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.9018437297249656
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.8945045853341913
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.8863146153323405
CCCN(C(=O)SCC)CCC,0.879252495597027
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870959236305525
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8700490084439657
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.8694430122440944
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8658808225747332
O=C(Nc1cnns1)Nc1ccccc1,0.8657966736213847
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.8644657744238624
ClC(Br)Br,0.8638019583414639
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.8625999735623981
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.855975332088946
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.8541587818971332
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527350193107857
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.8496617455795938
ClC(=C)Cl,0.8403896739709554
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8366475545744786
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8329037176434032
c1ccc(cc1)Nc1ccccc1,0.8305179441325178
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.8292638522700309
c1scc(n1)c1nc2c([nH]1)cccc2,0.8266096277661785
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.8200148501698017
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,0.8168506968402263
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.8166454255078145
CCNC(=O)NC(=O)C(=NOC)C#N,0.8156156615800481
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.8145418837147546
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.8115830590527189
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,0.8082718644414273
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012899893305109
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.7949113715045872
Cc1cccc2c1n1cnnc1s2,0.7856443147675729
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7786556075967919
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.7731389954359092
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.7727045444424434
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.771343796103579
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.761849228558415
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.7609372996793714
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.7564735786847939
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.7553900039145298
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.7492393087652408
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.7455490071172307
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443421847265553
c1ccc(cc1)Nc1ccccc1,0.7370962589702827
CN1CN(C)CSC1=S,0.7331338422427349
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320189789550262
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.728911011705164
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200597451465107
COP(=O)(NC(=O)C)SC,0.7187764850508807
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.7098203517572516
OC(=O)C(Cl)(Cl)C,0.7054539997047655
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.7029692787949559
c1scc(n1)c1nc2c([nH]1)cccc2,0.7016708911578785
Nc1ccc(c(c1)N)O,0.6959735515545405
C=Cc1ccccc1,0.6954363100274386
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.6898895203436334
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.6765728169040898
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6622095949781641
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.6595099209951711
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6502399583662848
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.6485604275045816
O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.6384510772971805
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.621696958603986
CNC(=O)Oc1ccccc1OC(C)C,0.6216782354920427
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.6209530011803036
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.605531926390236
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6046925429877312
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938066626601415
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.5700994148113881
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,0.5634357787598813
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.5561954098475538
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520346361573006
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.5446537482388087
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5294797615374447
CNC(=O)Oc1cccc2c1cccc2,0.5255225705724869
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.5244304247270897
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.520950511706885
CNC(=O)Oc1cc(C)cc(c1C)C,0.5137804911629966
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.4999648438696518
OC(=O)CCl,0.49829685836142734
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4779735459532679
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,0.4717165640162723
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.4613872106760502
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.45780196740731716
OC(=O)C(Cl)(Cl)C,0.45627084235452015
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.45437536952828594
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.44975692245790466
N=C(NC(=N)N)NCCc1ccccc1,0.44898061811695333
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.44172416093487565
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.4335364519167453
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.43257172469929955
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.41107116109320674
COC(=O)Nc1nc2c([nH]1)cccc2,0.4063963228198066
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.40217570413584713
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.373404463869553
NCCNc1cccc2c1cccc2,0.372476092151105
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.3685357223064766
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.36087697276960473
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3533829320606826
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.34350563448342686
CCSC(=O)N(CC(C)C)CC(C)C,0.3372024424539048
Cc1cc(N)c(cc1C)C,0.33165612180840515
CC(C#C)(CC)O,0.32910149752407736
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.32865038102274635
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241864411993714
Cn1n(C)c(cc1c1ccccc1)c1ccccc1,0.30510035210647074
OC(=O)C(Oc1cccc(c1)Cl)C,0.30237197471763266
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.3014775314683262
ClC(Cl)Cl,0.29877173860400813
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.290653451909542
COc1c(Cl)ccc(c1C(=O)O)Cl,0.2837680016945831
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.2769114605658174
O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,0.2760724834846553
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,0.2627658826239592
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.26228942932096766
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.2610545690244857
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.2600382517949982
Nc1ccc(c(c1)N(=O)=O)N,0.2455656466941738
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.24487034124322324
ClCCl,0.2301043125280321
NC1CCCCC1,0.22924248946340614
COc1cc(Cl)c(cc1Cl)OC,0.21917344408705858
NC1CCCCC1,0.21824710516194293
OC(=O)C1C2CCC(C1C(=O)O)O2,0.20919319571952907
ClCCl,0.20825373509370695
O=Cc1ccco1,0.20450009536782066
CN(C(=O)Nc1ccc(cc1)Cl)C,0.20117733209310287
ClC(C(Cl)Cl)Cl,0.19149572716769445
COC(=O)c1ccc(cc1)C(=O)OC,0.19130342987610321
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,0.18978539843531622
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18339945768246593
CCCCOCC(OCC(O)C)C,0.17218289921228153
CC1OC(C)OC(C1)OC(=O)C,0.14412407646651146
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399087936453856
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.13153975286540714
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.12325069281767655
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.12242048929166152
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10691015775372523
ClC(Br)Cl,0.10044647372986854
OC(C(Cl)(Cl)Cl)O,0.0882096663307217
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.07409722667645201
CCOC(=O)C1OC1(C)c1ccccc1,0.07133013436743571
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.06493353581742117
OCCn1c(C)ncc1[N+](=O)[O-],0.057295692833362485
COP(=O)OC,0.04158586375108522
OCCNc1ccc(cc1OCCO)N(=O)=O,0.02438986505161668
O=N(=O)c1cccc2c1cccc2,0.020983897523802322
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.014906262474454564
Oc1cccc2c1nccc2,0.006504878518696559
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,0.0022151148165936337
CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,-0.004305538729422354
ClCCP(=O)(O)O,-0.016241445326380194
ClCC[N+](C)(C)C,-0.025394720314529808
Clc1ccccc1,-0.027809122632249973
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-0.037317646261466816
O=C1CCCCCN1,-0.04322613171395833
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04744048900093509
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,-0.04898907294762849
ClC#N,-0.05643200084447228
C#N,-0.059590527408924635
BrC#N,-0.06137611831990437
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-0.06421118901053914
Oc1ccc(cc1Cl)C(C)(C)C,-0.06807475809663725
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.07217512962049491
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.07800467328121875
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.08254650855216077
FC(Cl)(Cl)F,-0.09361643056337526
CC1=CC(=O)CC(C1)(C)C,-0.11232343087799622
C[N]1(C)CCCCC1,-0.11839229908291642
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,-0.12312128743846548
Oc1ccc(c(c1)C(C)(C)C)O,-0.13150718302775352
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-0.14913016685416247
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.17744286088862496
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.1778787013763427
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,-0.18500638525858237
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18935133690601214
c1ccc(cc1)c1ccccc1,-0.209833667309332
NCC(c1ccc(cc1)O)O,-0.21274236640385674
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-0.22686100456409072
ClCC#CCOC(=O)Nc1cccc(c1)Cl,-0.24142339867745857
OC(=O)CNCP(=O)(O)O,-0.2490467904580936
COc1ccc(c(c1)OC)N,-0.25571143979703687
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,-0.2818696546136172
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923777116909054
Clc1ccc(cc1)Cl,-0.30979812941699797
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3335701976639337
c1ccc(cc1)c1ccccc1OCC1CO1,-0.34434214457654827
ClCC[N](C)(C)C,-0.3507840618379557
CC=Cc1ccc(cc1)OC,-0.365705315779812
CC(OC(=O)Nc1cccc(c1)Cl)C,-0.369245194819554
COC(=O)c1ccccc1O,-0.3740381938888246
CCOC(=O)C=C,-0.39394897201978263
FC(Cl)(Cl)Cl,-0.40493953559266865
C=O,-0.4363166613996441
C=Cc1ccccc1,-0.43718925524715235
CCc1ccccc1,-0.43791162489747903
CC(c1ccccc1)C,-0.43995394946691363
CC(=C)C(=O)O,-0.45950280696425494
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,-0.47459358272880026
ClCCP(=O)(O)O,-0.48948504498284084
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.49517608004875485
CCCOC(=O)NCCCN(C)C,-0.5577340184081292
CCOP(=O)O,-0.5604741275768772
Oc1ccccc1,-0.5629169468970855
CC1CCC(C(C1)O)C(C)C,-0.5791924212357679
C=Cc1ccccc1,-0.5844043865666044
CCc1ccccc1,-0.5846787990014517
CC(c1ccccc1)C,-0.5847679312473204
COc1ccc(cc1)N,-0.5853352502756176
OCCO,-0.6050733767456956
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.607225126882903
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.6097698364883002
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.6264050908917026
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,-0.6343149870995974
O=c1ccc(=O)[nH][nH]1,-0.6494156887841636
S=c1sc2c([nH]1)cccc2,-0.651691761282887
CC(OC(=O)Nc1cccc(c1)Cl)C,-0.6702751904835351
Oc1ccccc1c1ccccc1,-0.7690220726055306
OC(=O)CNCP(=O)(O)O,-0.7719255357384311
CCOc1ccc(cc1N)NC(=O)C,-0.785401235227617
Nc1ccc(cc1)O,-0.798396356792868
NC(=S)NNC(=S)N,-0.7996053379182975
NC(=O)c1cnccn1,-0.8067741472283421
OCCO,-0.8091933594016203
OC(=O)c1ccc(cc1N)N(=O)=O,-0.8133284215987034
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.8280051868058065
ClCC(=O)c1ccc(cc1)NC(=O)C,-0.8730492791977538
COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+],-0.876904532699491
O=C1OC(=O)c2c1cccc2,-0.9031176654429333
CCCOC(=O)c1ccc(cc1)O,-0.9203353155809297
OCC(C1OC(=O)C(=C1O)O)O,-0.9456321782841687
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.9503583746118188
O=C1CCCCC1,-0.9671820631154422
OC(=O)C=CC(=O)O,-0.9690976276018965
COC(=O)c1ccc(cc1)O,-0.9938269521772185
COC(=O)c1ccccc1C(=O)OC,-1.0128165527798216
OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,-1.0215043010003755
P12P3P1P23,-1.0748538897735052
OCCO,-1.1709211954192131
OCCO,-1.207133368073658
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2234207914750652
OCC(C1OC(=O)C(=C1O)O)O,-1.2386233714616803
[O-]S(=O)(=O)NC1CCCCC1.[Na+],-1.252874398384096
O=C1NS(=O)(=O)c2c1cccc2,-1.2936549850537258
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.2981259721676364
CCOC(=O)c1ccccc1C(=O)OCC,-1.3000769456491574
OC(=O)c1ccccc1N,-1.3023391759691367
OCCO,-1.5081633637376393
OCC(CO)O,-1.8735472819187702