path: root/regression/swissMouse_chron_LOAEL_mmol.csv

SMILES,LOAEL parental as dose (mmol/kg bw per day)
O=P(OCC)(SC(C)CC)SC(C)CC,0.0005214647946645646
C1CNC(=S)NC1,0.0017213967807490692
CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1,0.0016588317479976395
FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1,0.0032299414713072455
CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O,0.0022568337247128047
CCSCSP(OCC)(OCC)=S,0.0034565205655226585
S=P(OCC)(OCC)SCSC(C)(C)C,0.003120334583633435
ClC(C(SCC(O)=O)=C3)=CC(F)=C3\N=C2/SC(N1CCCCN12)=O,0.0025650712402365693
O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl,0.004077591462568489
S=P(OCC)(OCC)SCSP(OCC)(OCC)=S,0.003043101917348465
ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N,0.0027016035498978173
CCS(CCSP(OC)(OC)=O)(=O)=O,0.004765825265934956
[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12,0.005653355368059447
ClC1(C(Cl)=C2Cl)C(C3Cl)C(C=C3)C2(Cl)C(Cl)1Cl,0.00401802539767067
FC(F)C1=NC(C(F)(F)F)=C(C2=NCCS2)C(CC(C)C)=C1C(OC)=O,0.004036577506681444
FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O,0.005510230739958609
CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S,0.006253252921346584
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.006143636148899525
O=P(OC)(OC)SCCS(CC)=O,0.010150855518163414
CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1,0.007617844970248671
FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1,0.007741214384548647
[O][N](N=C(NC)NCC1COCC1)=O,0.014835983748861215
BrC1=CC=C(NC(N(C)OC)=O)C=C1,0.01157854825383142
[O-][N+](C(C(Cl)=C(Cl)C(Cl)=C1Cl)=C1Cl)=O,0.010157966537626632
BrC1=CC(C#N)=CC(Br)=C1O,0.011194858745191247
O=P(SC)(OC)N,0.024799974037970036
O=P(OC)(OC)SCCSCC,0.01563278476717342
S=P(OC)(OC)SCC(NC)=O,0.01570287055736368
S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O,0.011975129144887783
O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O,0.018399605792016827
O=P(SCCC)(OCC)SCCC,0.016505802491072218
C1CNC(=S)NC1,0.034427935101965214
O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2,0.00996793559291828
N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl,0.015757152044181925
O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O,0.00952772928740213
CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S,0.01340514601002239
O=C(OCC)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1,0.014601589646382791
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,0.00899943837286495
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,0.0049591365167366295
O=C(N(OC)C)NC1=CC=C(Cl)C=C1,0.02608912260896714
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.030174016485746483
CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O,0.01789554104260317
O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.015577821917247702
OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1,0.0199475112589154
S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC,0.017399424634198683
S=P(OC)(OC)SCN1C(SC(OC)=N1)=O,0.02312033114374251
O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O,0.01820506013287405
S=C(S)NC,0.06716555572283331
FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O,0.020367129884095975
ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.017861392167393728
ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.01689645165053326
N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1,0.017376831785632364
CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1,0.02011156004417597
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.026819807041584386
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,0.004618598502680387
CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2,0.03610703315519948
CNC(ON=C(SC)C(N(C)C)=O)=O,0.0396786621616568
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],0.030900160825037038
S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1,0.02947596065103358
CN(C)C(S[Zn]SC(N(C)C)=S)=S,0.029429761100971286
CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C,0.020451257925257496
O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl,0.026939263984374007
S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1,0.03384495288148076
C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1,0.050630069477423496
CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C,0.032719166367035445
CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1,0.03138138916099924
ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2,0.022563437776748883
O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1,0.0237254183313211
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)=C1,0.01988416717024977
CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O,0.02821118623185781
N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1,0.028149664483482217
CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl,0.02378367776824666
O=C1N(P(OCC)(SC(C)CC)=O)CCS1,0.03642165840388218
CCOC1=CC=C(C(C)(C)COCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1,0.02762371992216459
ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F,0.02304921960123819
BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.028642362113111712
CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1,0.03145186198168118
BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1,0.029968397372707515
S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1,0.04331184085181438
[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.06513346824645723
O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC,0.04817460403486396
FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F,0.03224544805117245
NC#N,0.28782126874155745
CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1,0.04215563844588306
ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1,0.029292683608764497
CCOC(C(OC3=CC=C(C=C3)OC2=NC1=CC=C(Cl)C=C1N=C2)C)=O,0.03299336095995684
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,0.02327131770188449
S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1,0.04544896572394105
BrC1=CC(C#N)=CC(Br)=C1O,0.04694618327891067
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,0.041640721294167994
FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O,0.031284802267325856
CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O,0.03753544272065299
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=C1,0.026144559425692136
O=C(NS(N(C(C)C)C)(=O)=O)C1=CC(N2C(C=C(C(F)(F)F)N(C)C2=O)=O)=C(F)C=C1Cl,0.027553034030721714
O=C(NC(C)(C)C#C)C1=CC(Cl)=CC(Cl)=C1,0.05466020406059724
O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1,0.05430997355337045
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.06368292571103364
O=P(OCC)(SCCC)OC1=C(Cl)C=C(Br)C=C1,0.03800543565863019
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.045340300321890445
NC1=NNC=N1,0.178401607231973
O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O,0.050620308003651145
O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl,0.03686181689339715
O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.06999926640768805
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.06573510469324997
COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1,0.05127312032746311
O=C3SC2=NC1=CC(C)=CC=C1N=C2S3,0.06828926513238899
CN(CN1C)CSC1=S,0.09859726897889587
O=P(OC)(OC)SCCS(CC)=O,0.06496547531624584
S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O,0.05042212139478681
CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2,0.04971186044849477
ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC,0.04072491920082918
NC(NCCCCCCCCNC(N)=N)=N,0.0735752126019827
CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1,0.04383511683812042
CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1,0.04876603669226678
C/C=C/C(OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CCCCCC)=O,0.04939722216367736
N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O,0.04286734120174495
O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C,0.0595865010092365
CC(C)(C(CCC1=CC=C(Cl)C=C1)(CN2C=NC=N2)O)C,0.05912577657948658
O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1,0.08587477469170957
O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F,0.05388596044140037
ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl,0.04925054697327812
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C,0.054184827885692566
O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F,0.05268268722477151
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,0.03878552832889448
O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1,0.0699279183018145
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3=CC(=C(C(=C3)F)F)F,0.05507483095960812
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0.07220717103857019
CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O,0.058572364163915966
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,0.0431184390803434
[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2,0.12212525296210731
CP(CCC(N)C(O)=O)(O)=O,0.12477444194062957
O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3,0.06273725616665934
FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F,0.08234141808430709
O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl,0.09637943248083253
CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC,0.06832312042832919
ClC(C=C2)=CC=C2CCC(C#N)(CN3C=NC=N3)C1=CC=CC=C1,0.07719300579113805
OC(C(C(C)C)CC2)(CN3N=CN=C3)C2CC1=CC=C(Cl)C=C1,0.07787796678360942
CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl,0.06574024228914
O=C(CC)NC1=CC(Cl)=C(Cl)C=C1,0.120139479009843
C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1,0.08560755890648201
IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1,0.07254136167389998
O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl,0.10527524094773295
FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1,0.08491126257528218
C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl,0.09598958595269201
O=C1C(C(C)(C)C)=NN=C(SC)N1N,0.13066529729435103
CC1=C(C3=CC=CC=C3)C=CC=C1COC(C2C(C(C)2C)/C=C(C(F)(F)F)\Cl)=O,0.06857935431781172
ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1,0.06758580660213304
O=C(NCC#N)C1=CN=CC=C1C(F)(F)F,0.1320918955394601
CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC,0.09804234559203759
CCCN(C(N2C=CN=C2)=O)CCOC1=C(Cl)C=C(Cl)C=C1Cl,0.08761090478595542
ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1,0.11238989332880174
O=C1C(C2=CC=CC=C2)=NN=C(C)N1N,0.1775359276616734
O=P(SC)(OC)NC(C)=O,0.19654317676885855
CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1,0.12337129974498616
ClC1=NC(NCC)=NC(NC(C)(C)C)=N1,0.15976677691708593
C[C@H]([C@@H](N(C)C)CC5)O[C@H]5O[C@@H]2[C@@H](C)C(C1=C[C@]3([H])[C@](CC[C@@]4([H])[C@]([H])3C[C@H](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OCC)[C@H]6OC)C4)([H])[C@@]([H])1CC(O[C@@H](CC)CCC2)=O)=O,0.050133826568190105
O=C(NCC#N)C1=CN=CC=C1C(F)(F)F,0.16582398264259282
CCNC1=NC(NC(C)C)=NC(Cl)=N1,0.17803885904672853
CCC(C)N1C(=O)C(=C(NC1=O)C)Br,0.15318878541667272
CCC1=C(C2=C(OC(C(C)(C)C)=O)N(CCOCC3)N3C2=O)C(CC)=CC(C)=C1,0.09987236810717742
O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl,0.14866124026549882
CC1C(C3=CC=C(C=C3)Cl)SC(N1C(NC2CCCCC2)=O)=O,0.11788748363070196
FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1,0.1257264687420422
O=C(NC(NCC)=O)/C(C#N)=N\OC,0.21192929836769026
OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2,0.1363228086517996
ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl,0.13642009004097996
[S]C(NCCNC(S[Mn])=S)=S,0.16584879964481217
O=C(OC)NC2=NC1=CC=CC=C1N2,0.23537207041537314
COCCN(C1=C(C)C=CC=C1C)C(CCl)=O,0.175959601552386
CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O,0.10985862698176956
COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O,0.12060566660629135
CC12CC(C(N(C3=CC(Cl)=CC(Cl)=C3)C2=O)=O)1C,0.1618931987752146
CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O,0.13991628504499923
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O=C(C(C)(C)C)C(N2C=NC=N2)OC1=CC=C(Cl)C=C1,1.4331976368647572
ClC1=CC=C(CN(C(NC3=CC=CC=C3)=O)C2CCCC2)C=C1,1.3076433517709019
O=C(C(C(Cl)=C(Cl)C(C(OC)=O)=C1Cl)=C1Cl)OC,1.3103821062172238
O=C(N(CC)CC)C(OC1=CC=CC2=C1C=CC=C2)C,1.6767755966428226
O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O,1.6776719617255917
FC1=CC=CC(F)=C1C(OC3)=NC3C2=CC=C(C(C)(C)C)C=C2OCC,1.3466528428857067
ClC1=CC=CC(NC(OC(C)C)=O)=C1,2.340158076742021
CN(C)C(C(C=CC=C2)=C2NS(NC(NC1=NC(OC)=CC(OC)=N1)=O)(=O)=O)=O,1.1780461209768547
O=C1C(C3=CC=CC(C(F)(F)F)=C3)=C(NC)OC1C2=CC=CC=C2,1.575136391060102
O=C(OC)NC2=NC1=CC=CC=C1N2,2.8663087686138775
O=S(C1=C(C(F)(F)F)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,1.356901467098506
CC1=CC(C3CC3)=NC(NC2=CC=CC=C2)=N1,2.4772624299718937
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)=C1,1.1436940942787757
O=C(N(C2=C(C)C=CC=C2C)CN1N=CC=C1)CCl,2.081013045791576
O=C(O)C2=C(N=C(C=CC=C3)C3=C2)C(N1)=NC(C)(C(C)C)C1=O,1.9271834297685215
O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1,2.7456675296928927
O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,3.0228788616939077
CC(C)C1=NN(C(=O)N1N)C(=O)NC(C)(C)C,2.938370963822147
O=C(OC)NS(C1=CC=C(N)C=C1)(=O)=O,3.1705908157104945
BrC1=NN(C3=C(Cl)C=CC=N3)C(C(NC2=C(C)C=C(C#N)C=C2C(NC)=O)=O)=C1,1.623354485353775
[O-][N+](C(C(Cl)=C(Cl)C(Cl)=C1Cl)=C1Cl)=O,2.620755366707671
O=C(OCCC)NCCCN(C)C.[H]Cl,3.5153570374600007
CN(NC(CCC(O)=O)=O)C,4.9447128657682775
CC1(C(NC2=CC=C(O)C(Cl)=C2Cl)=O)CCCCC1,2.6704498149348495
FC(O3)(F)OC(C3=CC=C2)=C2C1=CNC=C1C#N,3.428893077967428
CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O,2.2511578552002485
O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,2.6464653537605094
O=C(C2=CN(C)N=C2C(F)F)NC1=C(C3CC3C4CC4)C=CC=C1,2.7160810740543426
BrC1=NN(C2=NC=CC=C2Cl)C(C(NC3=C(C(NC)=O)C=C(Cl)C=C3C)=O)=C1,1.935232587843105
CC1=CC=C(C2=C(Cl)N=C(C#N)N2S(N(C)C)(=O)=O)C=C1,3.0327669376800572
ClC1=CC(NC(NC2=CC=CC=C2)=O)=CC=N1,4.002740728326246
OC(C1=NC(Cl)=CC(N)=C1Cl)=O,4.830587434212229
OC(COC1=C(C(N)=C(C(F)=N1)Cl)Cl)=O,3.921098095679499
O=C(NC3=CC=C(OC(F)(F)F)C=C3)N/N=C(C2=CC=C(C(F)(F)F)C=C2)/CC1=CC=C(C#N)C=C1,1.97472408463936
CC1=C(Cl)C(NS(C2=NN3C(N=C(OC)C=C3OC)=N2)(=O)=O)=C(Cl)C=C1,2.3908852568260253
O=S(NC1=NN2C(N=C(OC)C=C2OC)=N1)(C3=C(OC)N=CC=C3C(F)(F)F)=O,2.302288500094267
O=C1N(NC3=CC=CC=C3)C(SC)=NC(C)1C2=CC=CC=C2,3.532418514009154
O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O,3.2830316303888725
O=S(C1=C(S(CC)(=O)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,2.612157756342375
C[N+]1(C)CCCCC1.[Cl-],7.617182332092579
ClC(C=C2)=CC=C2N1C(CC)=C(C(O)=O)C(C=N1)=O,4.407102469828704
O=C2NC1=C(C(N2C3CCCCC3)=O)CCC1,5.796131035584232
COC1=CC=CC(OC)=C1C(NC2=CC(C(CC)(C)CC)=NO2)=O,4.512714663819605
CCOC1=CC=C(C=C1OCC)NC(OC(C)C)=O,6.134950047291487
O=C1C(Cl)=C(N)C=NN1C2=CC=CC=C2,7.895579116364684
ClC1=CC=C(Cl)C(C(O)=O)=N1,10.416692708398438
FC(F)(F)OC(C=CC=C2)=C2S(NC(N1C(N(C)C(OC)=N1)=O)=O)(=O)=O,5.213233487884089
O=C([O-])C(CC([O-])=C1C(CC)=O)CC1=O.[Ca+2],11.37610514446095
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C3=C(C=C2)OCCC3)C)C,7.708362800520955
O=S(C1=C(C(N(C)C)=O)C=CC=N1)(NC(NC2=NC(OC)=CC(OC)=N2)=O)=O,15.06560519167139