path: root/regression/common-test.csv

SMILES,LOAEL
O=Cc1ccco1,0.624453213155231
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0070905370826580775
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.00813048252144793
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.008508644649457775
CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246
CNC(=O)Oc1ccccc1OC(C)C,0.22939978025412716
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3880867710275115
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08272375649019124
CNC(=O)Oc1cccc2c1cccc2,0.07752660703214034
CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244
CNC(=O)Oc1cccc2c1cccc2,0.2991731924668564
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.1274956638724717
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.034848813981213346
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06987675250196507
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.05590140200157206
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.004686221626306353
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582
Nc1nc(NC2CC2)nc(n1)N,0.09026150563412319
Nc1nc(NC2CC2)nc(n1)N,0.9387196585948812
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.5061863289853148
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.030123726579706293
COP(=O)(OC=C(Cl)Cl)OC,0.010408382386229365
COP(=O)(OC=C(Cl)Cl)OC,0.009729574839301364
COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.05398319600278186
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.005938151689011985
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025749696789273527
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.02510595436954169
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.022530984690614337
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.4023390123323988
CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704
CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.23778815168220852
CNC(=O)CSP(=S)(OC)OC,0.001090477150926923
CNC(=O)CSP(=S)(OC)OC,0.02180954301853846
CNC(=O)CSP(=S)(OC)OC,0.000872381733741038
c1ccc(cc1)Nc1ccccc1,0.1831908345016181
c1ccc(cc1)Nc1ccccc1,0.14773454395291782
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.026813159469657157
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.007293179580314936
ClCCP(=O)(O)O,1.0381053884590363
ClCCP(=O)(O)O,3.0866333550182015
ClCCP(=O)(O)O,0.08304843107672291
ClCCP(=O)(O)O,0.9066120392542251
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.017192183580611947
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.015816808894162992
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.016160652565775233
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.027507493728979118
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.013753746864489559
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,0.01616065190994549
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.13459866849613178
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05047450068604942
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.15252975563710267
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.8050858655278421
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.1513509494941276
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0897268363577188
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.08778355070659401
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.43286371555320496
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.006615259485207122
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.002646103794082849
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004134537178254452
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005292207588165698
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.005689123251910172
CSc1nnc(c(=O)n1N)C(C)(C)C,0.06999926640768805
CSc1nnc(c(=O)n1N)C(C)(C)C,0.060666030886662975
CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.01448347496337274
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.010428101697378017
CNC(=O)ON=C(C(=O)N(C)C)SC,0.02280382932847922
CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06302765174348351
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02836244328456758
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.005672488506643871
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.012605530348696702
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.24848916516834604
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,1.0353715215347752
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.04519647299825149
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0068777238395693234
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.3484961885063573
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.041269285481015994
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.07305234130123987
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.2805209905967611
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.4534134152107278
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.06546156290207059
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.15479245019392282
CN(C(=S)SSC(=S)N(C)C)C,0.06238747379310184
CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141
CN(C(=S)SSC(=S)N(C)C)C,0.02275063210988447
CN(C(=S)SSC(=S)N(C)C)C,0.04990997903448147
CN(C(=S)SSC(=S)N(C)C)C,0.03036190470594063
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.25479642918707424
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.009436904951368202
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195
COP(=O)(SC)N,0.006377136181192296
COP(=O)(SC)N,0.000708570686799144
COP(=O)(SC)N,0.002054854991717517
COP(=O)(SC)N,0.0020548549325897737
COP(=O)(NC(=O)C)SC,0.1910836440808347
COP(=O)(NC(=O)C)SC,0.013648831720059621
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.004928609097226672
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557
OC(=O)CNCP(=O)(O)O,5.914602135360638
OC(=O)CNCP(=O)(O)O,1.7743806406081915
OC(=O)CNCP(=O)(O)O,3.3121771958019575
OC(=O)CNCP(=O)(O)O,5.559726007239
OC(=O)CNCP(=O)(O)O,7.180326992327815
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.010036375840596658
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.12545469800745823
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.028523647387248163
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.002852364738724816
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489
CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021
CC(OC(=O)Nc1cccc(c1)Cl)C,4.680316153484042
CC(OC(=O)Nc1cccc(c1)Cl)C,0.14040948460452124
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.7386866446932013
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.29547465787728056
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.03828744186371015
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.15527684755838006
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028782768433509572
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017269661060105742
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.013815728848084595
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02763145769616919
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.044210334070631574
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.052499767865960584
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.012410167132297197
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.15042627044387033
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3326798171006209
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.3260262207586085
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751
OC(=O)COc1ccc(cc1Cl)Cl,0.022620602193004043
OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014
OC(=O)COc1ccc(cc1Cl)Cl,0.33930903289506065
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06389160712181856
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.12778321424363712
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.36852210915226874
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17526912017369997
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.06423944765895072
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.605986191473768
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.21766590408142725
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.22201922216305578
CCOP(=S)(SCSC(C)(C)C)OCC,0.0001733519259052264
CCOP(=S)(SCSC(C)(C)C)OCC,0.006934077036209056
CCOP(=S)(SCSC(C)(C)C)OCC,0.0002080223110862717
CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235
CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433
CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.05030195369030707
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.022598624918870935
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.005288078037050265
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.08969617860069455
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.41719152837532353
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.23935747721355113
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.39446112244793224
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.028227806467376604
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04266993811611698
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.19051986050321804
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.2098341392275743
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.16647322477947293
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14566407168203882
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03331771398901528
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.042646674541424644
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.1403669879303106
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0038990829980641837
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03336499327732185
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.036799624938222635
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.05279126047017867
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.16893203350457175
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.009301369775521361
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.003100456591840454
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045196043953
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045388522976
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.3693416417277341
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.04432099700732809
Cc1cccc2c1n1cnnc1s2,0.16381576159162972
Cc1cccc2c1n1cnnc1s2,0.1373938645607217
CSc1ccc(cc1C)OP(=S)(OC)OC,0.013473309158983109
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565
CSc1ccc(cc1C)OP(=S)(OC)OC,0.001616797099077973
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0007185764991867223
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868754613179463
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764
O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.22990526799413355
O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364
c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809
c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617
c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235
N#Cc1c(Cl)cccc1Cl,0.014533918736325764
N#Cc1c(Cl)cccc1Cl,0.0186034162597095
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737
Oc1ccccc1c1ccccc1,5.875192118782284
Oc1ccccc1c1ccccc1,1.1750384237564568
Oc1ccccc1c1ccccc1,3.119727015073393
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043
CN1CN(C)CSC1=S,0.18486987933542975
CN1CN(C)CSC1=S,0.022184384932566064
CN1CN(C)CSC1=S,0.03266034652463028
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788
CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914
CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472
CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607
CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409
CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443
CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253
OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114
OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950244305859
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.001516363034790411
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005603950401492444
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.005201883810203027
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.004681695305160139
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.655542030995076
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.31203800675365617
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03407493882440353
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.033936422812922216
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.03428271152063386
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.3670674304254852
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06073132568962639
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.060497742776698574
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925526767843
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801924849469393
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.2879713060783083
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601647965290344
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648122412352
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.006341300659739408
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.03170650329869704
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.0690593023384914
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06773123883198195
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4356352632556343
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.4315900691721648
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126617932723449
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.007126618167084564
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01228727229779905
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.02703199905515791
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511
CCCSP(=O)(SCCC)OCC,0.011141416681473747
CCCSP(=O)(SCCC)OCC,0.002063225311384027
CCCSP(=O)(SCCC)OCC,0.010068539755671456
OC(=O)C(CCP(=O)(O)C)N,0.019323475195614302
OC(=O)C(CCP(=O)(O)C)N,1.2637552440957067
CCSCSP(=S)(OCC)OCC,0.0006144925612602997
CCSCSP(=S)(OCC)OCC,0.0006144925475253195
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0054376113486863924
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0636200517424888
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.010713392485187262
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.02946182933426497
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149212048673449
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211896481245
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.041276958181115306
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.1242747128033579
COC(=O)Nc1nc2c([nH]1)cccc2,0.3922867840256219
COC(=O)Nc1nc2c([nH]1)cccc2,1.3076226134187396