path: root/paper/data/swiss.csv~

SMILES,LOAEL parental as dose (mmol/kg bw per day)
[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.00020190555530632425
ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.00013496580117055152
CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0002764719511333511
S=P(OCC)(OCC)SCSC(C)(C)C,0.00034670385697674235
CCSCSP(OCC)(OCC)=S,0.0006144925475253195
CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0005861906011027885
S=P(OC)(OC)SCC(NC)=O,0.000872381733741038
S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0007185764991867223
O=P(OC)(OC)SCCS(CC)=O,0.0008932752807580748
O=P(OCC)(SC(C)CC)SC(C)CC,0.0008210296720157477
O=P(SC)(OC)N,0.0020548549325897737
CCS(CCSP(OC)(OC)=O)(=O)=O,0.0011437981092748413
O=P(OC)(OC)SCCSCC,0.001519854088965729
O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.0015614663384413926
O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.001341107599716744
CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0012166633663470796
O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.001516363034790411
O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,0.001414591694222218
O=P(SCCC)(OCC)SCCC,0.002063225311384027
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.0018996422061897484
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.002089606472099723
S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.0021168829879502555
S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.0025868754613179463
N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.0018110419025972907
CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2,0.0035838244976124515
O=[N+]([O-])C(Cl)(Cl)Cl,0.006083642787963147
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816
ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl,0.003100456591840454
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.002596303652874617
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.0009918273033473258
FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1,0.001988416717024977
O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,0.0038990829980641837
O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.002381932321850521
C(C(CCl)O)O,0.009951195933270719
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.005288078037050265
FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.0033027779077186826
S=P(OCC)(OCC)OC(C=C2)=CC1=C2C(C)=C(Cl)C(O1)=O,0.0033630532459809582
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.005398114462735858
CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.004149211896481245
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.003608862040355308
O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,0.004171650398342553
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.003907559846623587
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.006921775895097049
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.005493362006308507
O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1,0.007293179580314936
O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.005603950401492444
CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,0.005601648122412352
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.0074006409463509264
S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.005689123251910172
S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.004681695305160139
S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.005672488506643871
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,0.0011546496256700967
OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.006038720639060896
O=C(N(OC)C)NC1=CC=C(Cl)C=C1,0.00931754394759366
S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,0.0068777238395693234
OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl,0.005938151689011985
O=P(OC)(OC)O/C=C(Cl)\Cl,0.010408382170442241
O=C(SCC1=CC=CC=C1)N(CCC)CCC,0.009149216533940492
O=P(SCCC)(OCC)SCCC,0.010068539755671456
O=P(SC)(OC)NC(C)=O,0.013648831720059621
O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,0.009267253123156974
NC1=NNC=N1,0.029733601205328832
NC#N,0.059467202410657664
CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.004948543461552866
CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O,0.0024795682583683147
OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.007548400798826121
O=C(OC(C#N)C3=CC(OC4=CC=CC=C4)=C(F)C=C3)C(C(C)2C)C2/C=C(Cl)/C1=CC=C(Cl)C=C1,0.004898276703964497
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.008583378006954733
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.009498211030948741
N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2,0.009892243396986886
CN(C)C(S[Zn]SC(N(C)C)=S)=S,0.00817493363915869
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.013691057325028715
S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,0.008508644649457775
O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.009436904951368202
O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O,0.013920121360835688
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.007126618167084564
[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.015794866515636753
O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,0.0071176254993963305
CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.014372927711833409
O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1,0.010655682947629983
N#CC(C(Cl)=CC=C1)=C1Cl,0.0186034162597095
CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N,0.008056334643428573
N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,0.012410167132297197
FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,0.00913621053742932
N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1,0.009625729959721526
CN(CN1C)CSC1=S,0.022184384932566064
OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.01086969686236098
ClC1=CC=C(C2=NN(C(N(C(OC)=O)C4=CC=C(OC(F)(F)F)C=C4)=O)COC(C(OC)=O)2C3)C3=C1,0.006820319575237628
O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl,0.010428101697378017
CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O,0.009906758425540224
BrC1=CC=C(NC(N(C)OC)=O)C=C1,0.014357399945172603
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.020133908207418557
CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,0.009886227162529472
ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.00821343424858256
COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.01298475189092086
[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.021168377697732887
ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.008385443694386083
S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.012605530348696702
O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.010713392485187262
CNC(ON=C(SC)C(N(C)C)=O)=O,0.019109609238234706
FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1,0.015292167409562457
S=C(S)NC,0.04011276528748593
O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,0.016680921188449865
CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C,0.014686613132547533
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.01616065190994549
O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.01268036889326992
CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C,0.009909494556264633
CNC(ON=C(SC)C(N(C)C)=O)=O,0.022347753176858155
ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.022620602193004043
NC1=NNC=N1,0.059467202410657664
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.022598624918870935
S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1,0.01642869699075557
O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl,0.018129419544573026
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.01228727229779905
FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.015162725459871818
ClC(Cl)(Cl)C1=NSC(OCC)=N1,0.020199571769078495
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.01585325164934852
ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2,0.011395676083924233
ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.011264301100355506
[S]C(NC(C)CNC(S[Zn])=S)=S,0.017255039351497643
[S]C(NC(C)CNC(S[Zn])=S)=S,0.017255039351497643
C1CNC(=S)NC1,0.04303491887745652
CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,0.013701160159437661
CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.014105593115928905
CN(CN1C)CSC1=S,0.03266034652463028
CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O,0.016105987222784814
CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.010688854065726137
CC(C)C1C2CCC1C3=C2C(NC(C4=CN(C)N=C4C(F)F)=O)=CC=C3,0.015302732709143212
O=C(O)C(C)OC1=C(C)C=C(Cl)C=C1,0.02562363979237584
C1CNC(=S)NC1,0.04819910832192538
FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O,0.01409010160197152
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.0171141884323489
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.015577821917247702
O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O,0.020248123201460456
FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.018195270551846183
O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F,0.015124216704213374
O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648
O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648
O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1,0.019664101798126703
BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.017185417014945824
CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC,0.019469491695902355
CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C,0.01286229964885329
O=C1N(NC3=CC=CC=C3)C(SC)=NC(C)1C2=CC=CC=C2,0.022800155556897562
S=C(SSC(N(C)C)=S)N(C)C,0.03036190470594063
NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl,0.030226952270055448
BrC1=CC(C#N)=CC(Br)=C1O,0.028889958940868102
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,0.025625059257949535
O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.027961199362093195
FC(F)(F)C(C(F)(F)F)OC(/C=C\C1C(C)(C)C1C(OC(C#N)C2=CC=C(OC3=CC=CC=C3)C=C2)=O)=O,0.014960133059978587
O=C(C(SCCO2)=C2C)NC1=CC=CC=C1,0.034848813981213346
FC(F)(F)OC(C=C2)=CC=C2NC(NC(C1=C(Cl)C=CC=C1)=O)=O,0.023557308728421166
O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C,0.028227806467376604
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.04762340359884257
O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O,0.02340650588512378
O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C,0.029465850912223458
O=C(CC)NC1=CC(Cl)=C(Cl)C=C1,0.041269285481015994
CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1,0.02320682656135787
CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,0.028167056356499628
CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C,0.012734890360905185
C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl,0.03291071649153446
CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,0.03138138916099924
CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,0.03428271152063386
CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,0.03408246361134649
CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.04636428436773443
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.028523647387248163
O=C(C(C(Cl)=C(Cl)C(C(OC)=O)=C1Cl)=C1Cl)OC,0.030123726579706293
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.03170650329869704
CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,0.027599589461626675
CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.02821118623185781
O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F,0.026942980220700186
CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1,0.029164453292198207
OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,0.03385434330908588
FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,0.03210675757919814
CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.02679478797527864
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.02703199905515791
BrC([H])([H])[H],0.1158644562818127
CC(C)(C(C(N2C=NC=N2)CC1=CC=C(C=C1)Cl)O)C,0.03744148066760202
O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.02946182933426497
CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O,0.051976062085632144
CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CCCCC1,0.04326105065224025
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CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.39446112244793224
CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1,0.3670674304254852
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CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N,0.3057757345866624
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CCCCC1=C(OS(=O)(N(C)C)=O)N=C(NCC)N=C1C,0.4930161419173511
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C/C(C1=NC=CC=C1C(O)=O)=N\NC(NC2=CC(F)=CC(F)=C2)=O,1.4120001283962829
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CN(NC(CCC(O)=O)=O)C,3.0342556221759884
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[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[O-]P(OCC)([H])=O.[Al+3],3.6853523538557287
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