STRUCTURE_SMILES,LOGINV_TD50_mmol
NC1=CC=C(CCCCCCCCCC)C=C1,3.57511836336893
C=CC=O,3.51855737149769
CCCCCCCCCCCCCN,3.48412615628832
Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,3.46218090492673
[H][C@]1(CC2)C(C)(C)CCC[C@@](C)1[C@@H](CC[C@@](O)(C)C=C)C2=C,3.3840499483436
C1=CC=CC=C1SSC2=CC=CC=C2,3.29756946355447
CCCCCCCCCCCCN,3.25492520841794
NC1=CC=C(CCCCCCCC)C=C1,3.2335871528876
CCCCCCCCCC1=CC=C(O)C=C1,3.19722627470802
C1=CC=C2C(=C1)C(=O)C(C)=CC2=O,3.1944991418416
ClC1=CC=C(SCSP(=S)(OCC)OCC)C=C1,3.15490195998574
ClC1=C([N+]([O-])=O)C(Cl)=C([N+]([O-])=O)C(Cl)=C1,3.08724669632868
S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,3.0423927129399
N1=C(C2=CC=CC=C2)C=CC=C1C3=CC=CC=C3,3.04191415147891
OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,3.04000516167158
BrC(Br)C1=C(C(Br)Br)C=CC=C1,2.98296666070122
O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O,2.95467702121334
C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2,2.95078197732982
OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O,2.93930215964639
NC1=C(Cl)C(Cl)=CC(Cl)=C1Cl,2.93181413825384
CCCCCCCCCCCN,2.9100948885606
C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2,2.83863199776503
C=C(CCl)C(Cl),2.81815641205523
OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.78251605578609
OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,2.77728352885242
CCCCCCCCOC1=CC=CC=C1NC(=O)C,2.76700388960785
OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1,2.75202673363819
CCCCCCCCCCCC(=O)C,2.74232142513082
N1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl,2.7281583934635
ClCC1=CC(C=C)=CC=C1,2.69250396208679
C(CC(CC1CC23)C2)(C1)C3,2.68613277963085
C=CCCCCCCC=C,2.67778070526608
CCCCOC(=O)C1=CC=C(C(=O)OCCCC)C=C1,2.67366413907125
Cl\C=C\CCl,2.66756154008439
OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],2.65169513695184
CCCCCCCCCCCC#N,2.6252516539899
C1=C(C(=O)CBr)C(OC)=CC=C1OC,2.59345981956604
OC1=C(I)C=C(I)C=C1I,2.59176003468815
C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,2.57511836336893
CCCCOC(=O)C=CC(=O)OCCCC,2.55909091793478
O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C[C@](C=C)(C)CC2)=CC1,2.54060751224077
BrC1=C(O)C(C=O)=CC(Br)=C1,2.51712641639125
CC(C)(C)C1=CC=C(C=C)C=C1,2.51427857351842
CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1,2.4907974776689
C#CC(O)CCCCC,2.48545224733971
C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC,2.44490555142168
ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C,2.44009337496389
O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,2.41907502432438
CCCCCCNCCCCCC,2.37571790416433
ClC(Cl)C1=C(Cl)C=CC=C1Cl,2.37468754903833
[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1,2.37468754903833
BrCCCCCCCC,2.36251027048749
OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl,2.35261702988538
CC(C=NOC(=O)NC)(SC)C,2.34486156518862
CCOC(=O)C(Cl)C(=O)OCC,2.31158017799729
C1(C=O)=C(O)C=CC(Cl)=C1,2.30803489723264
O=[C@](O)[C@@]1(C)[C@]([C@]([C@]([H])2CC3)(C)CCC1)([H])CCC2=C\C3=C(C)/C,2.30715308072277
OC1=C(O)C=C(Cl)C(Cl)=C1,2.30364361126667
OC1=C(O)C(Cl)=C(Cl)C(Cl)=C1Cl,2.29073003902417
C1(C=O)=CC(C(F)(F)F)=CC=C1,2.27490547891853
C1=CC(F)=CC=C1OC2=CC=C(F)C=C2,2.26121944151563
C=CCO,2.25884840114821
C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2,2.25884840114821
C1(C=O)=C(F)C(F)=C(F)C(F)=C1F,2.25103713874384
ClC(C(Cl)(Cl)Cl)(Cl)Cl,2.22184874961636
C1=CC(O)=CC=C1/N=N/C2=CC=CC=C2,2.22184874961636
CCCCCCCCCCC(=O)C,2.19382002601611
OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C,2.19178902707578
C1(C=O)=C(O)C=CC(Br)=C1,2.18976748200492
CCCCCCCCCCN,2.18375870000822
C1=CC=CC=C1C(=O)CC(=O)C,2.16877030613294
C(O)C#CCCCCCCC,2.15864052954515
O=[C@](O)[C@@]3(C)[C@@]2([H])[C@@](CCC3)(C)C1=C(CC2)C=[C@@]([C@@H](C)C)C=C1,2.15552282425432
C=CC(=O)OCCCCCC,2.14874165128092
IC(I)I,2.12959609472097
CC(C)(C)SSC(C)(C)C,2.11463877996849
C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2,2.11407366019857
C=C(C)C(=O)OCC=C,2.10513034325475
O=[C@](O)[C@@]3(C)[C@@]1([H])[C@@](CCC3)(C)[C@]2([H])C(C=[C@@]([C@@H](C)C)CC2)=CC1,2.10402526764094
BrCCCCCCC,2.08565684288056
N#CCC#N,2.07160414774329
OC1=C(C)C=C([N+]([O-])=O)C=C1[N+]([O-])=O,2.05898575629443
CCCCCCCCCC(=O)C,2.05502409158795
C1=CC=CC2C3=CC=CC=C3OC1=2,2.04963514562388
C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1,2.04817696468409
C1=CC=CC(N)=C1C(=O)C2=CC=C(Cl)C=C2,2.03857890593355
CNC(=O)OC1=CC(C)=C(N(C)C)C=C1,2.02872415126189
C=CC(=O)OC1CCCCC1,2.01772876696043
CCOP(OCC)(=S)SCCSCC,2.00217691925427
O=CC1=C(Cl)C=C(Cl)C=C1,1.98716277529483
BrCCCBr,1.98296666070122
CCOC(=O)CCCCCCCCC(=O)OCC,1.97881070093006
C1(C=O)=C(F)C=CC=C1,1.96257350205938
OC1=C(O)C=C(Cl)C=C1,1.96257350205938
C1=CC=C2C=CC=C3C2=C1CC3,1.95078197732982
C1=CC(C=O)=CC(OC)=C1OCCCCCC,1.94692155651658
C1=CC=CC=C1CCCCC,1.93930215964639
C1=CC=CC=C1OC2=CC=C([N+](=O)[O-])C=C2,1.9100948885606
CSC(C)=NOC(=O)NC,1.88605664769316
CCCCOC(=O)CCCCC(=O)OCCCC,1.85078088734462
CCCSCCCCSCCC,1.83863199776503
[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12,1.83863199776503
C1(C=O)=C(O)C=C(OC)C=C1OC,1.83268266525182
CCCCCCCCCN,1.82390874094432
O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O,1.81815641205523
CCCCCCCCCCO,1.81815641205523
ClC1=CC=C(C=O)C=C1,1.80687540164554
NC1=CC=C(OCCCCCC)C=C1,1.80687540164554
C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,1.80410034759077
C#CC(O)CCCC,1.80410034759077
C(C1C=CC(=CC=1)O)(CC)(C)C,1.80134291304558
C1(C=O)=C(O)C(OC)=CC=C1,1.80134291304558
C1=CC(Cl)=CC2N=C(S)SC1=2,1.79860287567955
C=CC(=O)OCC(C)C,1.7851561519523
ClC1=C(Cl)C=C(Cl)C=C1,1.78251605578609
CCCSSCCC,1.76955107862173
BrC1=C(Br)C=CC=C1,1.76447155309245
ClCC#N,1.74957999769111
CC1=CC(Cl)=C(Cl)C=C1,1.74232142513082
OC1=C([N+](=O)[O-])C=CC([N+]([O-])=O)=C1,1.73992861201493
C1=C(I)C(O)=C(I)C=C1C#N,1.73754891026957
C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2,1.73282827159699
NC1=C(Cl)C(Cl)=C(Cl)C=C1,1.73282827159699
C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl,1.73282827159699
O=CC1=CC=CC=C1O,1.72584215073632
CCCCOC(=O)CCC(=O)OCCCC,1.71219827006977
OC1=C(Br)C=C(Br)C=C1Br,1.70333480973847
CCCCCOCCCCC,1.70333480973847
N1=C(Br)NC(Br)=C1Br,1.69680394257951
C1=CC=CC=C1OC(=O)C2=C(O)C=C(N)C=C2,1.68193666503724
BrCCCCCC,1.67985371388895
ClC1=CC=C([N+](=O)[O-])C=C1C=O,1.67985371388895
CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC,1.66354026615147
C1=CC=CC=C1NC2=CC=CC=C2,1.64975198166584
C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1,1.6345120151091
OC1=C(OC)C=C(Cl)C(Cl)=C1,1.6345120151091
C1=CC=CC=C1OC2=CC=CC=C2,1.62893213772826
CCCCSCCCC,1.61083391563547
OC1=C(C=C(C=C1Cl)Cl)Cl,1.60554831917378
C=CC(=O)OCC(O)C,1.58502665202918
C(O)C#C,1.57839607313017
C1(C)(C)CCCC(C)=C1C=CC(C)=O,1.57675412606319
C=C(C)C(=O)OCC1=CC=CC=C1,1.57675412606319
C1=CC=CC=C1OC2=CC=C(O)C=C2,1.57511836336893
COC(=O)C1=CC=C(C(=O)OC)C=C1[N+]([O-])=O,1.56383735295924
O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12,1.56066730616974
C1=C(C(=O)C)C=C([N+]([O-])=O)C(Cl)=C1,1.55909091793478
O=CC1=CC=C(N(CC)CC)C=C1O,1.55752023093555
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,1.55129368009492
C1=CC(O)=CC=C1OC2=CC=C(O)C=C2,1.54363396687096
CCCCCC,1.53760200210104
CC(=O)OCCCCCC,1.51570016065321
S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,1.51286162452281
CCC1=CC(CC)=CC=C1,1.51004152057517
CC(=O)CCCCCCCC,1.51004152057517
O=C(C(=NOC(=O)NC)SC)N(C)C,1.51004152057517
OC1=CC=CC2=CC=CC=C12,1.49349496759513
CCSCCCCSCC,1.46852108295774
C(C1=CC=C(O)C=C1)(C)(C)C,1.46470587995723
CC(C)=CC=C(C)C,1.46470587995723
CCCCOP(=O)(OCCCC)OCCCC,1.44855000202713
OC1=C(C=CC=C1)C2=CC=CC=C2,1.44249279809434
C1=C(/C=C/C=O)C=CC(N(C)C)=C1,1.43533393574791
ClC(C(Cl)Cl)(Cl)Cl,1.4294570601181
CC(C)CC=O,1.42365864979421
CCCCCCCCC#N,1.42365864979421
C1(Br)=CSC=C1,1.42021640338319
CCCCOC1=CC=CC=C1,1.42021640338319
OC1=CC(C)=C(Cl)C=C1,1.41566877563247
C1=C(Cl)C(Cl)=CC=C1NC(=O)CC,1.40450377817443
CCCCCCCCCO,1.40340290437354
CCCCCCCCN,1.39577394691553
CCCCCCC(C)N,1.39577394691553
C=CC(=O)OCCO,1.3829996588791
CC(C)OC1=CC=CC=C1OC(=O)NC,1.37571790416433
CCCSCCSCCC,1.37468754903833
O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,1.36957212497498
COC(=O)C1=CC=C(C(=O)OC)C=C1N,1.36957212497498
O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,1.36151074304536
OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1,1.35556141053216
C1(C=O)=CC=C(C(C)C)C=C1,1.34969247686806
NC1=C(Cl)C=CC=C1,1.34678748622466
C1=C(Br)C(O)=C(Br)C=C1C#N,1.34198860334289
C1=C(N)C=CC=C1OCC2=CC=CC=C2,1.33818731446274
NC1=CC(Cl)=C(Cl)C=C1,1.33068311943389
OC1=CC=C(Cl)C=C1,1.32330639037513
ClC1=C(C=CC(=C1)Cl)O,1.32330639037513
C1=C2C(=CC=C1)C=CC=C2,1.31966448658544
CC(C)(C)C1=CC=C(OC(=O)NC)C=C1,1.31695296176115
C1=CC=CC=C1C(C)C,1.27901425584626
C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O,1.27572413039921
C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C,1.27327279097343
C1CCCCC1,1.26921772433361
ClC1=CC(Cl)=CC=C1,1.26280735729526
CC(C)SSC(C)C,1.2572748686953
CSCCCCCCSC,1.24718356881173
CCOC(=O)N(C(=O)OCC)C(=O)OCC,1.24412514432751
OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.22767829327708
C1(C=O)=C(Cl)C=CC=C1F,1.22694530663574
OC1=C(C)C(C)=CC=C1C,1.22040350874218
ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,1.21538270736712
CCCCCC(=O)OCC,1.20971483596676
O=P(OCC)(SCCSCC)OCC,1.20830935097988
ClC1=C(C=CC=C1)Cl,1.19382002601611
C1=CC(Cl)=CC=C1C(=O)OC,1.19382002601611
CC1=C(C=CC(=C1)C)C,1.19246497193115
C=CC(Cl)C(Cl),1.18442225167573
CC(=O)C(C)CN(C)C,1.18177410638604
O=CC1=CC=C([N+](=O)[O-])C=C1,1.17522353752445
CC1=CNC2=C1C=CC=C2,1.17139715245304
NC1=CC=C(CCCC)C=C1,1.16749108729376
C1(Cl)=CC=C(Cl)C=C1C(=O)OC,1.16557929631847
C1=C(C(=O)C)C(Cl)=CC(Cl)=C1,1.16178077809237
C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2,1.10902040301031
O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,1.10679324694015
C1=CC=CC=C1C(=O)C2=CC=CC=C2,1.09312646527793
NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1,1.09258863922541
OC1=CC=C(CCC)C=C1,1.09258863922541
CC1=CC=C(C)C=C1,1.0783135245164
OC1=C(C=CC=C1)O,1.07727454200674
[Na+].[N-]=[N+]=[N-],1.07572071393812
C=C(C)C(C)=C,1.07520400420209
OC1=CC=C(CC)C=C1,1.07007043991541
NC1=C(C(C)C)C=CC=C1C(C)C,1.06398920428479
OC1=CC=CC=C1Cl,1.05207638016827
CCOC(=O)CCCCC(=O)OCC,1.04624030826677
[O-]C(N1)=NC(C(C(CCC)C)(CC=C)C1=O)=O.[Na+],1.0423927129399
CCOC(=O)CC(=O)OCC,1.03715731879876
O=CC1=CC=CC=C1,1.03151705144606
C1(C=O)=C(O)C=C(O)C=C1,1.02227639471115
C1(C=O)=C([N+]([O-])=O)C=CC=C1,1.02090709936167
OC1=C(C)C=C(C)C=C1C,1.0204516252959
CCC1=CC=CC=C1,1.00480370840282
[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+],1.00392634551472
ClC(=C(Cl)Cl)Cl,1.00217691925427
N#CC1=C(Cl)C=CC=C1C,1.0017406615763
CCCCCCCCO,0.98296666070122
N1=CC=C(C2=CC=CC=C2)C=C1,0.98296666070122
C1C2C=CC1CC2,0.97469413473523
CCCCCCC1OC(=O)CC1,0.97469413473523
CCCCCCCC(=O)C,0.97061622231479
CCN(CC)C1=CC=CC=C1,0.958607314841775
O=C(CC1C2)C(C2)(C1(C)C)C,0.950781977329818
C=CCC1=CC=CC=C1O,0.950781977329818
CC(C=O)CC,0.935542010773082
NC1=C(Cl)C=C([N+]([O-])=O)C=C1,0.935542010773082
ClC1=CC([N+](=O)[O-])=CC=C1,0.924453038607469
C1=COC2=C1C=CC=C2,0.924453038607469
Cl[C@@H]1CCCC[C@H]1Cl,0.920818753952375
ClC(C(Cl)Cl)Cl,0.91721462968355
C1(C=O)=C(OC)C=C(OC)C=C1,0.91721462968355
C1[C@H](C[C@H]([C@@H](C1)C(C)C)O)C,0.91721462968355
C1=CC=CC(O)=C1C(=O)OCC,0.913640169325252
C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC,0.892790030352132
OC1=C(C)C=CC=C1,0.889410289700751
C1=C(Cl)C(O)=C(Cl)C=C1C#N,0.889410289700751
CN(C)N,0.882728704344236
C1=CC([N+](=O)[O-])=CC=C1C(=O)OC,0.882728704344236
CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.876148359032914
CC1=C(OC)C=CC=C1OC,0.876148359032914
C1=CC(=CC=C1C=O)N(CC)CC,0.869666231504994
OC1=C(C)C=C(C)C=C1,0.866461091629783
CCN(CC)C1CCCCC1,0.860120913598763
S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1,0.853871964321762
CCC(C)C(C)C=O,0.853871964321762
CCOC(=O)C1=CC=CC=C1C(=O)OCC,0.844663962534938
NC1=C([N+]([O-])=O)C=C(OCC)C=C1,0.844663962534938
C(O)C#CC,0.84163750790475
ClC1=CC=CC=C1,0.823908740944319
CCCCC=O,0.823908740944319
NC1=CC=C(F)C=C1,0.818156412055227
OC1=CC=C(C)C=C1,0.815308569182401
N1=CC(C=O)=CC=C1,0.815308569182401
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