path: root/regression/swissMultigen_LOAEL_mmol.csv

SMILES,LOAEL parental as dose (mmol/kg bw per day)
O=P(OCC)(SC(C)CC)SC(C)CC,0.0009689629134850461
CCSCSP(OCC)(OCC)=S,0.0013057967064131171
O=P(OC)(OC)SCCSCC,0.001519854088965729
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,0.00023092992857514307
[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.0016556255143997062
O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl,0.001390550132780851
O=P(OC)(OC)O/C(C)=C/C(OC)=O,0.0022306662357614343
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.0017166756013909466
CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0015208291852717307
CCS(CCSP(OC)(OC)=O)(=O)=O,0.002096963162461832
ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.0013517161857550342
CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.0018249950948448638
O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C,0.002109722397759175
CC(SC)(C)/C=N/OC(NC)=O,0.004204700434129684
O=P(SC)(OC)N,0.006377136012255878
O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.0024105132453103384
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.002852364738724816
S=P(OC)(OC)SCC(NC)=O,0.004361908603707692
CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.002764719470135984
CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.002764719470135984
S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.004167743513253389
S=P(OC)(OC)SCC(NC)=O,0.0052342905324412594
S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.003251177381376892
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.004291689003477366
S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,0.004727024721772052
O=P(SC)(OC)N,0.011337131157722733
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,0.001785289098731171
OC(C2(CC2)C(NC1=C(Cl)C=C(Cl)C=C1)=O)=O,0.00729660548049497
S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.006879869612263268
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.005452237423433889
OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl,0.005938151689011985
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,0.004617324801058867
OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.007548400798826121
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.009498211030948741
CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,0.006899897365406669
ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.005787516458140929
S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1,0.009739063960845933
S=C(SSC(N(C)C)=S)N(C)C,0.012061578663315224
CN(CN1C)CSC1=S,0.018178871761826712
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.013559174951322563
S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,0.009825320217011194
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.007815119693247174
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=C1,0.007053518266854452
FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,0.009673634159087943
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.01697794093351608
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=C1,0.007578133062127108
CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O,0.011007509653310777
O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,0.013980599681046597
COC(/C(C)=C/OP(OC)(OC)=S)=O,0.01706812239422872
S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.013235806265053022
CNC(ON=C(SC)C(N(C)C)=O)=O,0.019246430996349703
CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.012603098294944081
BrC1=CC=C(NC(N(C)OC)=O)C=C1,0.017483608673044146
N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.011193138637328053
CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N,0.012008973600893544
CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.011692271581094328
CNC(ON=C(SC)C(N(C)C)=O)=O,0.022347753176858155
CC1=C(C3=CC=CC=C3)C=CC=C1COC(C2C(C(C)2C)/C=C(C(F)(F)F)\Cl)=O,0.011824026606519262
ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.010750568576070851
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.026845210943224743
O=C(SCC1=CC=CC=C1)N(CCC)CCC,0.019889601573092455
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)=C1,0.009942083585124885
O=P(OC)(OC)SCCSC(C)C(NC)=O,0.01740119548997207
O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2,0.012642259606732209
CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,0.014605436520897422
N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.013336505924534642
COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.019310656821122592
NC1=NNC=N1,0.07017129997882289
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.027118349902645125
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.015577821917247702
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.01474472675735886
O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.025090939601491648
S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1,0.0210615890407846
OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1,0.019625842076947914
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.03489877422619216
CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C,0.014893850765134126
CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,0.01752914119437168
O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.018076836737444906
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.030908557964397912
O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.025445752543294026
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.03177922282621789
FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.020367129884095975
CP(CCC(N)C(O)=O)(O)=O,0.04140744684774493
[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.0428795337798853
CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C,0.026360696307248677
O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,0.018980334665056883
CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1,0.02844648794436107
O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.0333207685564956
CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,0.02627926671969166
CC(C(C(C)3C)C(OC(C1=CC=CC(OC2=CC=CC=C2)=C1)C#N)=O)3C,0.025756753449373043
IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.024180453891299993
IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.024180453891299993
CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,0.030893247120383834
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)=C1,0.018392854632481036
CC(C)(C(C(N3C=NC=N3)OC1=CC=C(C2=CC=CC=C2)C=C1)O)C,0.029637048112072614
BrC1=CC(C#N)=CC(Br)=C1O,0.03611244867608513
O=C(C(SCCO2)=C2C)NC1=CC=CC=C1,0.042498554624157234
[S]C(NC(C)CNC(S[Zn])=S)=S,0.03451007870299529
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,0.03203132407243692
O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC,0.026783481212968155
S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S,0.029206122678098644
S=C1S[Mn+2]SC(NCCN1)=S,0.03844676647145295
O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.052732781583878535
O=P(SCCC)(OCC)SCCC,0.04827947149932808
S=C(S)NC,0.11194259583685486
CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.038300418910831836
CCCOC/C(N2C=CN=C2)=N\C1=CC=C(C=C1C(F)(F)F)Cl,0.03470742838172768
O=C(OC1=CC(C)=C(SC)C(C)=C1)NC,0.05547978250149906
CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C,0.018037661694108843
CC1(C)C(C(OCC2=COC(CC3=CC=CC=C3)=C2)=O)C1/C=C(C)\C,0.03841153073968435
O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,0.03688257993760148
CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,0.03562927044280732
OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,0.04480721992342745
O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.030624845528846277
BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.03659857367068652
C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],0.051497069922813506
FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1,0.02925729117411247
O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC,0.0408545490024519
O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.06906594374567242
CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC,0.039417184862497616
NC#N,0.356803214463946
CC(C1=CC=CC=C1)(C)C[Sn](CC(C)(C2=CC=CC=C2)C)(CC(C)(C3=CC=CC=C3)C)O[Sn](CC(C)(C4=CC=CC=C4)C)(CC(C)(C6=CC=CC=C6)C)CC(C)(C5=CC=CC=C5)C,0.014249578440471417
O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O,0.021981562539443163
CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.042316779347786715
ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1,0.05071600518006515
NC#N,0.36655583202970365
O=P(SCCC)(OCC)SCCC,0.06478527399040031
CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,0.05453194177815438
ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.03977136837635158
CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC,0.050321145482633126
CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl,0.03940628948301675
CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC,0.05208499609576996
ClC1=CC=C(CN(C)/C(C)=N/C#N)C=N1,0.07679383147710687
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl,0.0439440117131131
CCC(NC1=C([N+]([O-])=O)C=C(C(C)(C)C)C=C1[N+]([O-])=O)C,0.06094789415544909
CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O,0.03562951292318063
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.057071705937654676
CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O,0.047503917225796576
O=C(C(CCCC4)=C4C3=O)N3C(C(F)=C2)=CC1=C2OCC(N1CC#C)=O,0.05333983463671705
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.06214474767495324
O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,0.09791674325467602
ClC1=CC(Cl)=C(OCC(O)=O)C=C1,0.09048240877201617
FC(F)(F)C(C=C3S(C)(=O)=O)=CC=C3C(C1=C(C2CC2)ON=C1)=O,0.05566064749641608
O=C(OC(C)C)NC1=CC=CC=C1,0.11159735317861624
O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,0.07758567650481493
O=C(NC(NC2=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl)=O)C1=C(F)C=CC=C1F,0.040888172545216005
N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2,0.08269915328937391
FC(F)(F)C1=CC(OC2=CC=CC(C(NC3=CC=C(F)C=C3)=O)=N2)=CC=C1,0.05580588629327444
CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,0.07059393026664336
O=C(NC)OC1=C(C=CC=C2)C2=CC=C1,0.10456153095730501
ClC(Cl)(Cl)C1=NSC(OCC)=N1,0.08605017265406416
ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC,0.05397278324272652
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.0528468654458272
N#CC(C(Cl)=CC=C1)=C1Cl,0.13371205237419703
FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.06974853711541036
CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O,0.1053080179948381
FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O,0.0558827740308119
FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,0.10335812708183185
[S]C(NCCNC(S[Mn])=S)=S,0.09046298162444301
FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1,0.08872343028677288
NC#N,0.5946720241065766
CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C,0.08159229518081962
O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,0.09747707495160458
CN(C)C(S[Zn]SC(N(C)C)=S)=S,0.08174933639158691
FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1,0.07188270622353558
CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.08298424097346899
N=C(N)NCCCCCCCCCCCC.OC(C)=O,0.09114900964147582
ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,0.06373600223628945
NC(NCCCCCCCCNC(N)=N)=N,0.11824588276595163
CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,0.07519354824673423
O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O,0.09314136801405902
FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F,0.08971049174774011
CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S,0.0761265588816095
CC1=C(N2C(S3)=NN=C2)C3=CC=C1,0.1516616929890738
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ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O,0.5517726431859205
O=S(NC(N1N=C(OC)N(C)C1=O)=O)(C2=C(C)SC=C2C(OC)=O)=O,0.6275740783319009
CCOC1=CC=C(C(C)(C)COCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1,0.6534072452026495
O=C(N(C1=C(C)C=CC=C1CC)COC(C)C)CCl,0.8809216611166253
C[N+](C)(C)CCCl.[Cl-],1.6132152569421714
COC(C(N(C2=C(C)C=CC=C2C)C(CC1=CC=CC=C1)=O)C)=O,0.8451097585530639
OC1=C2C(C=CC=N2)=CC=C1,1.8944876471827452
CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O,0.6954453540300382
O=S(C1=C(S(CC)(=O)=O)N=C2N1C=CC=C2)(NC(NC3=NC(OC)=CC(OC)=N3)=O)=O,0.6712291856093069
CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,0.8571594451592183
CC1=CC(=C(C(=C1C(=O)C2=C(C(=CN=C2OC)Cl)C)OC)OC)OC,0.9130470320367428
OC1(CN3N=CN=C3)C(C)(C)CC/C1=C\C2=CC=C(Cl)C=C2,1.0622592331077376
COC(C1=C([N+]([O-])=O)C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)=O,1.0025400799740543
O=C(OCC)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl,0.8321381557009093
O=C(O)C1=C(OC)C(Cl)=CC=C1Cl,1.5834421535102832
O=C([O-])C(CC([O-])=C1C(CC)=O)CC1=O.[Ca+2],1.3985376889923895
O=C(O)CC2=CC=CC1=CC=CC=C12,1.9924105805057393
CCOC1=CC=C(C=C1OCC)NC(OC(C)C)=O,1.3990678766384246
CC1(C(NC2=CC=C(O)C(Cl)=C2Cl)=O)CCCCC1,1.3434976764108413
O=C(OC)C1=CC=CC=C1S(NC(NC2=NC(C)=NC(OC)=N2)=O)(=O)=O,1.0646002583360035
CC1=CC=C(C)C=C1C(C(N3)=O)=C(OC(OCC)=O)C23CCC(OC)CC2,1.1227958076816185
COC(/C(C(C=CC=C2)=C2COC1=C(C)C=CC=C1)=N/OC)=O,1.3946166393530306
CCCCOCCOCCOCC1=C(CCC)C=C(OCO2)C2=C1,1.4182783578109466
ClC1=CC=C(Cl)C(C(O)=O)=N1,2.6041731770996095
CN(NC(CCC(O)=O)=O)C,3.1216621627324983
OC(COC1=C(C(N)=C(C(F)=N1)Cl)Cl)=O,1.9605490478397496
OC1=C(C2=CC=CC=C2)C=CC=C1,2.937596059391142
CN(C)S(N(SC(F)(Cl)Cl)C1=CC=C(C)C=C1)(=O)=O,1.4398565303915414
C[N+]1(C)CCCCC1.[Cl-],3.6749563882902794
CC(C)OC(NC(C(C)C)C(NC(C1=CC=C(Cl)C=C1)CC(OC)=O)=O)=O,1.3961555268905284
O=C(NS(C2=CC=CC=C2Cl)(=O)=O)NC1=NC(C)=NC(OC)=N1,1.618345587945511
COC1=CC(OC)=NC(NC(NS(CC2=CC=CC=C2C(O)=O)(=O)=O)=O)=N1,1.4758745969790135
O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S,1.8010762989801186
ClC1=CC=C(CN(C(NC3=CC=CC=C3)=O)C2CCCC2)C=C1,1.9462598724032028
COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O,1.710359092693191
OC(CNCP(O)(O)=O)=O,3.9509542264209063
CO\N=C(C4=NOCCO4)/C(C=CC=C3)=C3OC1=C(F)C(OC2=CC=CC=C2Cl)=NC=N1,1.665115827767219
FC(F)(F)OC(C=CC=C2)=C2S(NC(N1C(N(C)C(OC)=N1)=O)=O)(=O)=O,2.018677052423655
[O][N](N=C(NC)NCC1COCC1)=O,4.065059547187973
O=S(C1=C(S(CC)(=O)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,1.923771905735733
O=C(O)C2=C(N=C(C=CC=C3)C3=C2)C(N1)=NC(C)(C(C)C)C1=O,2.9453786751628908
OC(CNCP(O)(O)=O)=O,5.825883103330228
O=C(O)C1=NC(Cl)=C(Cl)C(N)=C1Cl,4.141486086139101
ClC1=CC=C(C=C(C)C=N2)C2=C1C(O)=O,4.692299737610208
O=C(OC)NS(C1=CC=C(N)C=C1)(=O)=O,4.864468100816101
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C,3.2546984004830337
COC1=C(N3/C(SCC3)=C(C#N)/SC2=CC(C(F)(F)F)=CC=C2F)C=CC=C1,3.0155877041592154
CC1=C(OC)C=CC=C1C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)=O,4.000333053509041
CCOC1=NC(=NC(=N1)NC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,3.854728677539081
ClC(C=C2)=CC=C2N1C(CC)=C(C(O)=O)C(C=N1)=O,5.748301057687395
O=C(NC2=CC(OC(C)C)=CC=C2)C1=C(C(F)(F)F)C=CC=C1,4.992118237114172
O=C2NC1=C(C(N2C3CCCCC3)=O)CCC1,7.37107385747715
O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,8.045710551981065