SMILES,LOAEL_mmol_kg_bw_day
C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],7.531899781214326
O1C(=O)C(O)=C(O)C1C(O)CO,17.323010613197102
C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,1.119409718240544
c(cccc1)(c1)C(C)C,3.8438632722857955
O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.1556100397968727
O=C(OCC)c(c(ccc1)C(=O)OCC)c1,19.95615854702247
O=C(OC(OC(OC1C)C)C1)C,0.7175892491582392
Oc(c(ccc1)C)c1C,0.04911414454620167
Oc(ccc(c1C)C)c1,0.1145996706078039
O=C(OCC)C=C,2.477130986890983
c(cccc1)(c1)CC,3.843074459567654
OCCO,4.027850816139244
c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,8.919866912731305
O=C,2.73096831477274
O=C(O)C=CC(=O)O,9.313172081918696
OCC(O)CO,74.73899985905678
O=C(OC)c(ccc(O)c1)c1,9.858865736182537
O=C(OCCC)c(ccc(O)c1)c1,8.324062177858794
CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,1.3277652171188237
OC(C(CCC1C)C(C)C)C1,3.7948308388559964
O=C(O)C(=C)C,2.8807316686731115
O=C(OC)c(c(O)ccc1)c1,2.366127776683809
Oc(cccc1)c1,3.655248831064175
O=C(OCCC)c(cc(O)c(O)c1O)c1,4.071644352421931
OCC(O)C1C(O)=C(O)C(=O)O1,8.82332300652517
c(cccc1)(c1)C=C,0.20163396483810905
O=Cc(occ1)c1,0.624453213155231
NCCNc1cccc2ccccc12,0.4241543329029509
CN(C)(C)CCCl,2.2427665071284903
O=C(Nc(ccc(c1)C(=O)CCl)c1)C,7.465334624174738
c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,0.09027148189044054
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.03228091610123117
O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,4.308389780762046
O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.9453881078267568
Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.18534506246313948
C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.46919094173712006
CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05560351873894184
O=C(Nc(ccc(OCC)c1N)c1)C,6.1010029534002825
Oc(ccc(N)c1)c1,6.286318149278613
CC(N)CC(=CC=C1)C=C1,0.036980547196719206
O(c(ccc(c1)C=CC)c1)C,2.3211612715861247
COc1ccc(N)cc1,3.8488877932280037
O=C(O)c(c(N)ccc1)c1,20.060380944519448
Clc2cccc(c2)c1ccccc1,0.021202965065040626
O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.4994850207500349
n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.009924832004782804
COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.7817895162025876
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.0011344859332252924
CNC(=O)Oc1ccccc1OC(C)C,0.23895810443138246
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,0.08510674803234901
O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,1.009963174498295
c(c(cccc1)c1)(cccc2)c2,1.6211890708511503
BrC(Cl)Cl,0.7935120501519148
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),0.034377949341570596
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.07752660703214034
CC1=C(SCCO1)C(=O)Nc2ccccc2,0.1274956638724717
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006588923229380624
O=C(O)CCl,0.317470328693963
ClC(=CC=C1N)C=C1,0.047032433723070206
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.026531991066147967
n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,0.06987675250196507
OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,1.2093346835379808
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.0022052807653206367
CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.013712205220154254
C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,1.4097112541302337
n1c(N)nc(N)nc1NC2CC2,0.09026150563412319
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1.5061863289853148
O=C(O)C(Cl)(Cl)C,0.1970361896096669
Nc1cc(N)c(O)cc1,0.2013846888993215
FC(F)(Cl)Cl,1.2405561628307704
ClCCl,0.5887022388817106
O=P(OC)(OC)OC=C(Cl)Cl,0.010408382386229365
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.05398319600278186
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0001312648375209092
CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,0.49533572071941767
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.025749696789273527
CC1=C(C)S(=O)(=O)CCS1(=O)=O,0.047557630336441704
O=C(NC)CSP(OC)(OC)=S,0.001090477150926923
COc1ccc(N)c(OC)c1,1.8018201517132568
COP(=O)OC,0.9086866261501474
CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,0.1866762157041476
CN(C)C(=O)C(c1ccccc1)c2ccccc2,0.1253592168358431
N(c(cccc1)c1)c(cccc2)c2,0.1831908345016181
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002984821462389602
CCOP(=S)(OCC)SCCSCC,0.00036442614798427517
NC(=S)NNC(N)=S,6.303842268414009
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.02574063309087087
O=P(O)(O)CCCl,1.0381053884590363
O=C(OCC)C(O1)C1(c(cccc2)c2)C,0.8485352051922984
COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,0.050108966959550236
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,0.07591497971688389
c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.004971041792562443
S=P(OCC)(Sc1ccccc1)CC,0.006414179135682054
n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,0.06453419527613821
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.017192183580611947
O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.006753217705640206
O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,0.19816672003956992
n(c(c(ccc1)cc2)c1O)c2,0.9851335765350275
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.13459866849613178
COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,0.15252975563710267
n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,0.7529208210920754
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.1513509494941276
CN(C)(CCC1)CC1,1.3133857473480115
O=P(SCCCC)(SCCCC)SCCCC,0.003974424546249488
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0.22374845318219344
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.006615259485207122
CNC(=O)ON=C(C)SC,0.061648442359631114
COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),0.0009498211030948742
O=C1N(N)C(SC)=NN=C1C(C)(C)C,0.06999926640768805
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.005252325112411575
OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,0.10172294366080416
O=N(=O)c(ccc(c1N)C)c1,0.05257947683683445
O=N(=O)c(c(N)ccc1N)c1,0.5681125108300529
O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,6.506215164982792
O=N(=O)c(c(c(ccc1)cc2)c1)c2,0.952831491808421
c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,0.5482080783455129
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,0.01448347496337274
CNC(=O)ON=C(SC)C(=O)N(C)C,0.02280382932847922
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.012016729209736626
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,0.037546481605565646
NC(=N)NC(=N)NCCc1ccccc1,0.35564719019232227
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.06302765174348351
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.041042640567373466
ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,0.0018377077252927285
O=C(OC(=O)c1cccc2)c12,8.000509872156579
Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,0.24848916516834604
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.008187766847509327
Nc3ccc2cc1ccc(N)cc1nc2c3,0.22461542255370148
CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.09170952329114665
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.07305234130123987
O=C(N)c(nccn1)c1,6.408762052980724
Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,6.729846937340625
CCC(O)(C)C#C,0.4687038301254292
CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,0.027053999376946393
O=C(NS(=O)(=O)c1cccc2)c12,19.66323569952698
c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,0.4534134152107278
n(c(nc(n1)NCC)NCC)c1Cl,0.024794616275543167
O=[S](NC1CCCCC1)(=O)[O-].[Na+],17.900880706433757
O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,19.866710908558982
O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,16.727105323218392
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,0.1185642260256668
CCNc1nc(NC(C)(C)C)nc(SC)n1,0.06214876624755196
Oc(c(cc(c1)C(C)(C)C)Cl)c1,1.1697007223226876
C(C(Cl)Cl)(Cl)Cl,0.6434343954290421
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.2732525485855328
CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.019396419126203733
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.09345959256991566
N(C(=S)SSC(N(C)C)=S)(C)C,0.06238747379310184
c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,4.230630449818821
Cc1cc(N)ccc1NOS(O)(=O)=O,0.8431459792705229
C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.004511229623452476
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,0.03914162418169542
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,0.1193036069506878
Cc1cc(C)c(N)cc1C,0.46595489467866197
CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,0.5295750507618869
c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),0.25479642918707424
O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,0.0006203550142861557
COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,0.546052144921948
CC(C(=O)O)OC1=CC(=CC=C1)Cl,0.4984573741185779
P12P3P1P23,11.881024454247726
C(CO)O,6.44456130582279
CCCCOCC(C)OCC(C)O,0.6726932978936081
C(CO)O,32.22280652911395
C(CO)O,14.822491003392418
[O-][As](=O)([O-])[O-],0.044990181342823746
[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.007657523838454347
N(C(=S)SSC(N(C)C)=S)(C)C,0.04783039657471141
COP(=O)(N)SC,0.006377136181192296
N(C(=S)SSC(N(C)C)=S)(C)C,0.02275063210988447
COP(=O)(NC(=O)(C))SC,0.1910836440808347
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,0.13620822278144273
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,0.0014476216329334154
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,0.02821118623185781
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.004928609097226672
NC(CCCC1)C1,0.5898716318329822
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,0.09868947363194906
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0012201709684038192
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,0.5120902983161549
OC(=O)CNCP(O)(O)=O,5.914602135360638
C1CNC(=S)N1,0.0022514113902230405
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.025090939601491648
C1=CC=C2C(=C1)NC(=S)S2,4.484270077422418
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.028523647387248163
c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,0.0010183220720957982
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,0.36163948246786254
C1=CC(=CC=C1Cl)Cl,2.0407891160090657
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.340158076742021
COP(=O)(OC)OC=C(Cl)Cl,0.009729574839301364
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.001442007505168395
CNC(=O)N(C)c1nnc(s1)C(C)(C)C,0.1751969016077557
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.7386866446932013
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,0.03828744186371015
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.028782768433509572
C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,0.015042627044387032
O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,0.056582904287311254
O=C(N(C)C)Nc(ccc(c1)Cl)c1,0.6292491939569526
O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,0.3326798171006209
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,0.5285529966699751
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,0.022620602193004043
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,0.005193343612552968
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.015816808894162992
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,0.15549919159080278
C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.7404023436797774e-05
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.06389160712181856
CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,0.36852210915226874
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006696708996117783
CC(=CC(=O)NC)OP(=O)(OC)OC,0.0020164586039868883
CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),0.06423944765895072
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.21766590408142725
CC(C(=O)O)(Cl)Cl,0.3497269961122948
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.017269661060105742
O=C(NC)CSP(OC)(OC)=S,0.02180954301853846
C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05
COC(=O)C1=CC=CC=C1C(=O)OC,10.299509743336218
CCOP(=S)(OCC)SCSC(C)(C)C,0.0001733519259052264
CCC(C)SP(=O)(OCC)SC(C)CC,0.0009245829520661433
CCOP(=S)(OCC)SCSC(C)(C)C,0.006934077036209056
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,0.016019730669239306
O=C(O)C(C(C(=O)O)C(O1)CC2)C12,0.6177415369409439
O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,0.022598624918870935
Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,0.012287924553322883
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CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,0.014958135679074535
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CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,0.05953797389131243
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CCSC(=O)N1CCCCCC1,0.07907000434271044
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,0.13618183361575933
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),0.04297243667696324
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,0.2989300503468667
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.08452667530010859
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C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.00694452873492003
[O-]Br(=O)=O,0.047692690196102956
OP(=O)OCC,3.6347465046005896
COP(N)(=O)SC,0.000708570686799144
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.004944661980269876
CCOP(=S)(OCC)SCCSCC,0.00014577045919371006
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CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,0.03408246361134649
[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,0.002290749011702154
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.14566407168203882
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.004134537178254452
C(#N)Cl,1.1387594679715767
C(#N)Br,1.1517974649126617
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,0.0007052459522690667
c(cccc1)(c1)C(C)C,2.7539366734341955
CCCN(CCC)C(=O)SCC,0.13205276659525605
NC(CCCC1)C1,0.6049965454697254
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.014642051620845831
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,4.680316153484042
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.030123726579706293
COC(=O)C1=CC=C(C=C1)C(=O)OC,0.6437193589585136
N(C(=S)NC1)C1,0.0024471862937206963
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.010036375840596658
c(cccc1)(c1)C=C,2.736460951374337
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,0.655542030995076
C1=CC(=CC=C1N)Cl,0.09798423692306293
FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,0.02778703580061686
C(Cl)(Br)Br,0.13683526627950768
C=C(Cl)Cl,0.14441434207714035
C(C=CCl)Cl,0.045958425107502164
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.1366262742927664
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,0.21902317939829427
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,1.504675539130048
O=C(NCCCC1)C1,1.10465364954589
c(cccc1)(c1)Cl,1.0661274430976688
C(Cl)(Cl)Cl,0.502606685808163
ClCCl,0.6190792744080069
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000328162093802273
OCCO,16.111403264556976
O=C(C=C(CC1(C)C)C)C1,1.295160023171064
C(F)(Cl)(Cl)Cl,2.540618964665013
CCc1cccc(CC)c1N(COC)C(=O)CCl,0.05189661748967905
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.011824026606519262
n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,0.30133493788161053
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.02510595436954169
c(cccc1)(c1)CC,2.741016342485753
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.1348810665963127
Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0.0026615073878255148
C#N,1.1470716002092851
ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,0.10827828411229923
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.1687700797289615
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.12992280391195832
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.019100264469901956
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.06245761469536169
C(=C)Cl,0.020800592400871575
C1CCC(=O)CC1,9.272184465524795
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,0.07154653735936956
C1=CC(=O)NNC1(=O),4.460830164062196
CCSC(=O)N1CCCCCC1,0.010677920910561842
C(C(Cl)(Cl)Cl)(O)O,0.8161882413029702
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.421500622500271e-05
Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,0.02764719470135984
c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.03407493882440353
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.008805487227420639
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,0.06073132568962639
C[N+](C)(C)CCCl,1.0602168942789227
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.2389478027971563
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,0.15801925526767843
N(c(cccc1)c1)c(cccc2)c2,0.14773454395291782
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,0.044873074905021335
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,0.9662594125910484
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,0.443217671652664
C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,0.2690918752347788
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,0.053436074592710235
C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,0.0664943030028045
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,0.006820319755914397
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,1.1807966969350603
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,1.1154252951100516
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,0.07306609422899836
CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,0.051834835094095484
CC(C)(C)C1=C(C=CC(=C1)O)O,1.3536524792656537
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,0.14692519722320194
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.02320682656135787
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.02848365588181601
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,0.05706818876652619
CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,0.08603044408485085
C1CC1NC2=NC(=C(C(=N2)N)C#N)N,0.11566455596376966
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,0.002933359023382885
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.020248123201460456
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,0.05522147585284508
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,0.08906885283592852
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.005601647965290344
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.006341300659739408
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.05047450068604942
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.012988179839533329
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.29547465787728056
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.2805209905967611
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.1490700414533971
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,0.0690593023384914
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,0.0542125521232289
CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,0.4356352632556343
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,0.3880867710275115
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.3550120362604561
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.018918442570430818
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.013815728848084595
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.02763145769616919
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.12010651237688001
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.0006100854842019096
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,0.0002625296750418184
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,0.000656324187604546
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.016160652565775233
CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.3484961885063573
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.47403843842257615
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.007126617932723449
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.16860133324539087
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,0.00027647194701359843
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.033936422812922216
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.013539867103284017
COP(=O)(NC(=O)(C))SC,0.013648831720059621
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.004171650398342553
CCOP(=S)(OCC)SCCSCC,0.0008017375255654054
O=P(O)(O)CCCl,0.08304843107672291
CCCSP(=O)(OCC)SCCC,0.011141416681473747
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.005603950244305859
COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.0025868753585247565
OC(=O)C(N)CCP(C)(=O)O,0.019323475195614302
OC(=O)CNCP(O)(O)=O,1.7743806406081915
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.0897268363577188
COP(N)(=O)SC,0.002054854991717517
CC(=CC(=O)OC)OP(=O)(OC)OC,0.001561466365033004
CCOP(=S)(OCC)SCSCC,0.0006144925612602997
CCOP(=S)(OCC)SCSC(C)(C)C,0.0002080223110862717
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.00813048252144793
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.002852364738724816
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.019057288509276463
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.0015395577035464635
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.005292207588165698
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.0054376113486863924
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.02836244328456758
CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.010713392485187262
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.004149212048673449
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.2981792578159244
CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.041276958181115306
CNC(=O)ON=C(C)SC,0.12329688471926223
CCCOC(=O)NCCCN(C)C,3.611885866531256
COC(=O)NC1=NC2=CC=CC=C2N1,0.3922867840256219
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,0.051618595485714625
CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984
N(C(=S)SSC(N(C)C)=S)(C)C,0.04990997903448147
C1=NNC(=N1)N,0.059467202410657664
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.17563456769307506
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,0.0008571117562305596
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.022530984690614337
N(C(=S)NC1)C1,0.012235931468603481
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,0.06559798797851273
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,0.07537743365466734
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.35125671098854394
CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,10.50761860949369
CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,0.015081279803436631
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.13990757146198934
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.03679735812631385
CC1=NC=C(N1C)[N+](=O)[O-],0.10628650675790867
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.07234386441112595
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011109849279118543
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,0.08959030532555236
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.531109972815908
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.006342219438128827
CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,0.33750750616693714
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.09163218547527233
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.023460058312320942
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,0.056422615793681234
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0027774623197796356
COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.001616797099077973
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.027507493728979118
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.013753746864489559
CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,0.058364575374860554
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],1.159340984210935
c(cccc1)(c1)C=C,3.8406469492973154