path: root/regression/Rat_TD50_log10.csv

SMILES,-log10(TD50)
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,5.21946539853086
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.48885285535388
Nc1cccc2c1cccc2N,3.35659696502858
CC(=NNc1scc(n1)c1ccc(o1)N(=O)=O)C,4.64357925928341
C=CCc1ccc2c(c1)OCO2,2.56557263123595
C=CC(c1ccc2c(c1)OCO2)O,3.9860523434476
OCCN1CCN(C1=O)N=Cc1ccc(o1)N(=O)=O,4.20578488769569
CCCc1ccc2c(c1)OCO2,3.06004002471136
O=NN1CCCCC1c1cccnc1,4.20600860942994
O=NN(CCCC(=O)c1cccnc1)C,6.31688546219751
OCC1OC(CC1O)n1cnc2c1[nH]c(=N)nc2S,5.13003969678269
CCOc1ccc(cc1)N=C(O)C,2.15646628221944
OC(C(N(N=O)C)C)c1ccccc1,3.30968025617307
O=NN(CCOS(=O)(=O)c1ccc(cc1)C)C,4.7308752663485
O=NN(CCCC(c1cccnc1)O)C,6.30781807198221
CC1=CCC(CC1)C(=C)C,2.82465534080909
CCCCCN(N=O)CCCCC,4.66489522032684
N=c1ccc2c([nH]1)n1ccccc1n2,3.63894336411243
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,3.67720501977871
Nc1ccc2c(c1)cccc2,3.36631741830388
Cc1nc(nc(c1)C)c1ccc(o1)N(=O)=O,5.19781960757642
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,5.54414852160459
N=c1[nH]c2c(n1C)ccc1c2cccn1,5.38760042545264
N=c1ccc2c([nH]1)n1cccc(c1n2)C,4.62598361197873
CC(=Nc1nc(nc(n1)N=C(O)C)c1ccc(o1)N(=O)=O)O,4.33683500354227
OC(=N)Cc1c(O)[o+]nn1Cc1ccccc1,4.7422792575964
Cc1cnc2c(n1)c1[nH]c(=N)n(c1cc2)C,5.10875793816446
N=c1ccc(c([nH]1)N)N=Nc1ccccc1,2.84742339770221
O=c1cc(n(n1c1ccccc1)C)C,2.18477427095239
CN(CN=c1[nH]nc(o1)C=Cc1ccc(o1)N(=O)=O)C,4.09574858491847
O=NN(C(=O)Oc1ccccc1OC(C)C)C,5.81591311446616
OC(=N)OCC(c1ccccc1)COC(=N)O,2.33958800017459
C=CCc1ccc(c(c1)OC)OC,3.95650897647
OC1=NC(=O)CN(C1)CCCN1CC(=NC(=O)C1)O,4.39918719836559
OC(=N)CCCCn1ccc(=NC(=N)NCC(F)(F)F)[nH]1,2.41794383666603
NCCCCCCCCCCC(=O)O,2.26246381849294
CCCCCCCCCCN(N=O)C,5.20135615121019
OC(=N)C(=Cc1ccc(o1)N(=O)=O)c1ccco1,3.92643992336428
COc1ccc(cc1)C(=O)C(=CC(=O)O)Br,5.01250343360558
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,3.95463163738706
Nc1ccc(cc1)Oc1ccc(cc1)Cl,3.76657638084873
O=Nc1ccc(cc1)Nc1ccccc1,2.99395294805851
Oc1ccccc1c1ccccc1,2.86548994250357
N=c1[nH]c(C)c2c(c1)[nH]c1c2cccc1,4.47151195716729
N=c1[nH]c2[nH]c3c(c2cc1C)cccc3,4.46891138363676
CN=C(Oc1cccc2c1cccc2)O,4.15445483779834
c1ccc(cc1)NNc1ccccc1,4.51796551679951
Nc1ccc(cc1)c1ccc(cc1)N,5.02733122155714
Nc1ccc(cc1)Oc1ccc(cc1)N,4.32336294544294
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N,4.04473202444375
CCC1(c2ccccc2)C(=NC(=O)N=C1O)O,3.43142996938231
CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2,3.06273236320539
Nc1ccc(cc1)Sc1ccc(cc1)N,4.76568903484514
O=C1C(=C(N2CC2)C(=O)C=C1N1CC1)N1CC1,7.6616523317822
O=NN1c2ccccc2C(=CC1(C)C)C,4.78606569003429
Nc1ccc(cc1N)c1ccc(c(c1)N)N,2.73435717993043
O1CC1COc1cccc(c1)OCC1OC1,4.76932495684911
CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C,3.157180208622
CNNCc1ccc(cc1)C(=O)NC(C)C,5.79967213873971
OC(c1cc(O)cc(c1)O)CNC(C)(C)C,2.73994687742118
CCCCCCCCCCCN(N=O)C,4.95637048178212
CCCCOP(=O)(OCCCC)OCCCC,3.14436079352124
COc1c2oc(=O)ccc2cc2c1occ2,3.82428958689081
O=N(=O)c1ccc(s1)C1Nc2ccccc2C(=N1)O,5.25509001262151
Nc1ccc2c(c1)oc1c2cccc1,4.8684880118911
O=N(=O)c1ccc2c3c1cccc3CC2,4.36128200949508
COc1cc2c(cc1N)oc1c2cccc1,3.866454382477
CCn1cc(C(=O)O)c(=O)c2c1cc1OCOc1c2,3.19430691177395
Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N,4.14120323414877
Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O,3.57923234182257
Cn1c(=N)[nH]c2c1cc(cn2)c1ccccc1,5.10033452669265
N=c1[nH]c(C)c2c(c1C)[nH]c1c2cccc1,5.56515457007017
OC(=O)C(Oc1ccc(cc1)C1CC1(Cl)Cl)(C)C,5.16666282811958
Nc1ccc(cc1)Cc1ccc(cc1)N,3.99621321106377
CC1OC=C2C(=C(C)C(=O)C(=C(O)O)C2=O)C1C,4.52446780256691
O=C1OC(CN1N=Cc1ccc(o1)N(=O)=O)CN1CCOCC1,4.70952917708953
CC1CN(N=O)CC(N1C(=O)c1ccccc1)C,4.40823487238118
ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl,6.5123812640086
OCc1cc(ccc1O)C(CNC(C)(C)C)O,3.77690230726276
CCCCCCCCCCCCN(N=O)C,5.62867294348817
O=N(=O)c1ccc2c(c1)Cc1c2cccc1,5.86988215932042
CC(=Nc1ccc(cc1)c1ccc(cc1)F)O,5.35598721279303
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N,3.23544880600215
OCCN=c1nc([nH]c2c1cccc2)c1ccc(s1)N(=O)=O,5.22830742409291
COc1cc(ccc1c1nc2c([nH]1)ccnc2)S(=O)C,3.61020394756304
CC(=Nc1ccc(cc1)c1ccccc1)O,5.25293362355695
OC(=O)CSc1nc(Cl)cc(=Nc2cccc(c2C)C)[nH]1,4.87078861152938
CCn1c2ccc(cc2c2c1cccc2)N,3.56539037363419
Cc1cc(ccc1N)N=Nc1ccccc1C,4.7463588149649
CN(c1ccc(cc1)N=Nc1ccccc1)C,4.83291218629979
OC1=NN=C(CC1)c1ccc2c(c1)C(C)(C)C(=N2)O,5.10722330482252
Nc1ccc(cc1C)c1ccc(c(c1)C)N,5.52827950532593
COc1cc(ccc1N)c1ccc(c(c1)OC)N,5.37087075020654
CC1CC(C)CN(C1)S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl,4.83515532328331
ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl,5.53086776060692
CN(CCN(c1ccccn1)Cc1cccs1)C,4.45681304059823
Brc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N,3.91818868720173
Oc1cccc2c1C(=O)c1ccccc1C2=O,3.37984627329391
Oc1cccc2c1C(=O)c1c(C2=O)cccc1O,2.99142662603978
Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O,2.57736689111712
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.62171420741785
Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1,3.34442495982254
O=C(C(F)(F)F)Nc1ccc2c(c1)Cc1c2cccc1,5.23334291206838
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,4.47602438799828
O=C1c2ccccc2C(=O)c2c1ccc(c2N)C,3.60289073815158
CC(=Nc1ccc2c(c1)C(=O)c1c2cccc1)O,4.58492728084125
CC(=Nc1ccc2c(c1)Cc1c2cccc1)O,5.26247034718831
CC(=O)N(c1ccc2c(c1)Cc1c2cccc1)O,5.38413003444408
CC1=CC(=NNc2ccc(cc2)N=C(O)C)C(=O)C=C1,2.85045049903809
Cc1cccc(c1)N=Nc1ccc(cc1)N(C)C,4.86309734716964
CCOCCc1c([nH]c(=N)n2c1ncn2)c1ccccc1,2.71350985717714
Nc1ccc(cc1C)Cc1ccc(c(c1)C)N,4.48666062387141
CCN(c1ccc(cc1)N=Nc1ccn(=O)cc1)CC,5.2197063186984
COC12C3NC3CN2C2=C(C1COC(=N)O)C(=O)C(=C(C2=O)C)N,8.51557179915063
Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C,3.00582184468248
ClCCOS(=O)OC(COc1ccc(cc1)C(C)(C)C)C,3.53943602065054
CCCCCCCCCCCCCCN(N=O)C,5.19148065408148
O=C1c2ccccc2C(=O)c2c1ccc(c2N(=O)=O)C,3.49849959787514
C#CC(c1ccccc1)(c1ccc(cc1)Cl)OC(=N)O,4.51245326948899
O=C1C=Cc2c(C1=NNc1ccccc1)cccc2,3.92659335677243
O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O,2.25951121358256
O=N(=O)c1ccc(s1)c1nc(N2CCOCC2)c2c(n1)cccc2,4.83293215748787
Oc1cc2CC3(C(c2cc1O)c1ccc(c(c1OC3)O)O)O,2.48040768946736
O=C(c1ccccc1N)OCC=Cc1ccccc1,1.32084261832153
CC(=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=C(O)C)O,3.7765539507494
OCCN(c1nc(nc2c1cccc2)c1ccc(s1)N(=O)=O)CCO,5.0598416376362
COc1ccc(c(c1)C=Cc1ccc(cc1)N)OC,5.54913545266613
Cc1c(cccc1C)N=c1cc(Cl)nc([nH]1)SCC(=NCCO)O,4.7522633596561
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O,5.53923230134191
COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3,7.98938529166451
Cc1ccc(c(c1)N(=O)=O)NN=C1C(=O)C=Cc2c1cccc2,2.41938178621271
COc1cc2OC3C(c2c2c1c1CCC(c1c(=O)o2)O)C=CO3,8.10463291879122
CC(=O)N(c1cccc2c1Cc1c2cccc1)C(=O)C,4.14499428935951
COC(=O)C(Oc1ccc(cc1)c1ccc(cc1)Cl)(C)C,4.80454118344048
COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C,3.46279699800887
CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C,4.67742832179827
CN(c1ccc(cc1)C(=N)c1ccc(cc1)N(C)C)C,4.38571820414063
CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C,4.19062221267017
CN(CCOC(c1ccccn1)(c1ccccc1)C)C,2.22513166122608
COc1ccc(cc1)CN(c1ccccn1)CCN(C)C,3.00827189383879
COc1cc2OC3C(c2c2c1c(=O)c1c(o2)cccc1O)C=CO3,6.32908233517033
OC(=O)C1=CC(=NNc2ccc(cc2)S(=O)(=O)Nc2ccccn2)C=CC1=O,2.39891533776839
O=N(=O)c1cc(ccc1Nc1ccc(c(c1)S(=O)(=O)O)Nc1ccccc1)N(=O)=O,2.40086858433636
O=NN(c1ccc(cc1)C=Cc1ccnc2c1cccc2)C,5.61691824263091
Cc1ccc(c(c1)C)NN=C1c2cc(ccc2C=C(C1=O)S(=O)(=O)O)S(=O)(=O)O,3.0218972471489
Cc1cc(C)c(cc1NN=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)O)S(=O)(=O)O,1.73092448964984
COc1ccc(cc1OC1CCCC1)C(=O)N=c1c(Cl)c[nH]cc1Cl,5.39369209325426
CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O,6.08039706025242
ClCCN(C(COc1ccccc1)C)Cc1ccccc1,5.44519858099726
CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,6.46774909022524
CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,5.61028744666005
CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3(=O)C2C(OC1=O)CC3,5.71021856431383
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C,5.49292720183966
N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1,3.86292782616754
Cc1cc(C)c(cc1N=Nc1c2ccc(cc2cc(c1O)S(=O)(=O)O)S(=O)(=O)O)C,2.93684502150204
CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1,2.42462032827065
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,2.47762165774831
CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,5.33234434267855
CN1CCC2OC(=O)C3(OC3C)CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C,5.61667276848548
OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,3.53834552237071
OCc1[nH]n(c(=NCCCOc2cccc(c2)CN2CCCCC2)n1)C,2.87532242643053
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,2.72807605152009
O=C1C=Cc2c(C1=NNc1ccc(c3c1cccc3)S(=O)(=O)O)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,1.34204430114055
O=C1C(=NNc2ccc(c3c2cccc3)S(=O)(=O)O)c2ccc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O,2.56389305075691
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O,2.547661208712
COc1cc(O)c2c(c1OC)oc1c(c2=O)c(OC)cc2c1C1C=COC1O2,6.02360990823094
CC1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=NC(C(=O)O)Cc1ccccc1)O,6.47264117265955
COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1,5.8037136843846
OC(=O)C(Oc1ccc(cc1)C1CCCc2c1cccc2)(C)C,4.45051069824697
C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O,6.17085318540029
CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,5.30041939424586
Cc1ccc2c3c1CCc3c1c(c2)c2ccccc2cc1,5.73762285875136
Cc1ccc(cn1)Cc1c[nH]c(=NCCSCc2ccc(o2)C(N)(C)C)nc1O,2.09017572556797
C=CC1=CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,5.90895830273325
OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C,5.37214636977696
CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C,3.82363866766537
OC=C1CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,3.69633548940942
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,6.02440894536384
C#CC1(CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12)OC(=O)C,5.24425913484421
CC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C,3.41960989258964
CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C,3.71587780259547
OC(=O)CC(CC(C=Cc1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O,3.51742394167405
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,2.73677040302587
CCC(=C(c1ccccc1)c1ccc(cc1)OCCN(C)C)c1ccccc1,4.9722806996673
CCCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,6.18403788324544
CCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC,1.93315552252686
ClC(C(Cl)(Cl)Cl)(Cl)Cl,3.63075747577641
ClC(C(=O)O)Cl,2.90356684209959
ClCC(F)(F)F,3.13264986225449
FCC(F)(F)F,0.533060529194463
BrC=C,3.76200581191281
ClC=C,4.00982435354065
CC(Cl)(Cl)F,1.34701076846994
FC=C,3.36213946534549
N=c1nc[nH][nH]1,3.9273069384528
CC=O,2.45927972055858
CCBr,2.86410115334094
COCCl,4.16550439854075
CN(C(=N)O)N=O,6.04609509705206
O=NN(C(=N)NN(=O)=O)C,5.26287646032642
CC(=N)O,2.51607417320709
COC(=N)O,3.12263054599267
NCC(=O)O,0.465513853849645
CC(=N)S,3.81513774532087
CCO,0.703885129161544
ClC(C(F)(F)F)Cl,1.80974434251832
Nc1cc(cc2c1C(=O)C(=NNc1ccc(cc1)c1ccc(cc1)NN=C1C(=O)c3c(N)cc(cc3C=C1S(=O)(=O)O)S(=O)(=O)O)C(=C2)S(=O)(=O)O)S(=O)(=O)O,5.68872271011469
Oc1cc(ccc1NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)O)NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O,2.74701465834237
CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(N=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)O)C(C)C)O)C,4.28834258380051
COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC,6.29866674925968
Nc1ccc(c(c1)N)N=Nc1ccc(cc1)c1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)C=C(C(=NNc1ccccc1)C2=O)S(=O)(=O)O,5.72490424866783
COc1cc(ccc1NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)OC)NN=C1C(=O)c2c(N)cc(cc2C=C1S(=O)(=O)O)S(=O)(=O)O,4.51725877549488
CCCCC(C(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(CCCCC(CC(C(N)C)O)O)O)C)OC(=O)CC(C(=O)O)CC(=O)O)C,5.68234366876992
ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)CCCl,4.5273616057337
Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)N=Nc1ccc(cc1C)c1ccc(c(c1)C)NN=C1C(=O)C=Cc2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O,5.30594405884234
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccccc2)C=C1)Cc1cccc(c1)S(=O)(=O)O,2.04349300781318
CCN([C]1C=CC(=C(c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)C=C1)Cc1cccc(c1)S(=O)(=O)O,2.12372181723647
CCN(c1ccc(cc1)C(=C1C=CC(=[N+](C)C)C=C1)c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)O)CC)Cc1cccc(c1)S(=O)(=O)O,3.06627682705081
ClCCN(c1ccc(cc1)CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)CCCl,6.09092104990939
C=CC#N,3.4969023125058
N=c1[nH]cc(s1)N(=O)=O,3.5124549530458
OC1=NC(=O)N(C1)N=O,3.46936566794139
ClCC=CCl,3.04520284649197
ClCC(CBr)Br,5.96022368501668
ClCC(CCl)Cl,5.03825180246457
ClCC1CO1,4.49496221948995
CCN(C#N)N=O,4.43018823330952
O=NN(C(=N)O)CC(=O)O,4.53310469677289
O=N(=O)OC(CON(=O)=O)CON(=O)=O,3.09374041825525
OC(=N)C=C,4.2777035647483
OC(=N)N(N=O)CCF,6.03373633499879
SC1=NCCN1,4.09918693775148
N=c1[nH]c(=N)[nH]c(=N)[nH]1,2.23449731169154
CC1CO1,2.89244724142957
OCC1CO1,4.23824864531686
CCN(C(=N)O)N=O,5.09177340564027
OCCN(C(=N)O)N=O,5.73680813248407
ON=C(C)C,3.78109528908523
CCOC(=N)O,3.33389460379884
CN(N=O)CC,6.24344982261863
CN(N=O)CCO,4.9068939759474
COP(=O)(OC)C,2.24858799398046
CCN(N=O)CC,6.58592914451313
CN(N=O)CC(O)C,6.40679575648186
CN(N=O)CCCO,4.85226865945976
CN(N=O)CC(CO)O,5.31730603407234
OCCN(N=O)CCO,4.62647928984967
CN=C(N(C)C)S,3.66100401673522
CC(O)(C)C,3.05971226749893
OCCOCCO,1.80569079026105
Oc1ccnc(n1)O,2.22283195036795
Oc1ccnc(n1)S,4.03218317141919
C=CC(=C)Cl,3.85020595968309
OC1=NC(=O)N(CC1)N=O,6.16308884733089
C=CCN=C=S,3.01404443701918
C=CC=C,2.31648000689718
ClCC=CCCl,5.6241389711511
Cc1ncc[nH]1,1.97584416755473
C1C=CCON1N=O,3.10016772352692
Cn1ccnc1S,5.00064676932507
CC=CC=O,4.22240577818607
CC1CC(=O)O1,3.79506978746072
CC(=O)OC=C,2.40219449486946
ClC=C(C)C,3.45446656247499
COP(=O)(OC=C(Cl)Cl)OC,4.72525000847988
CCN(CC(F)(F)F)N=O,4.79202044591547
OC(=N)N(N=O)CC=C,5.5782303932103
CC(=C)C,1.19878343131215
O=NN(CC(=O)C)C,6.82937334415202
O=NN1CCC(C1)O,4.18124035590595
CCC1CO1,2.51554703696105
O=NN1CCNCC1,4.11770870012392
CCCN(C(=N)O)N=O,4.54137164026271
OCCCN(C(=N)O)N=O,5.17737034989995
CCCN(C(=N)NN(=O)=O)N=O,5.12612942357754
CC(=NO)CC,3.06796358800073
CCC(N(=O)=O)C,4.55697602890656
CC(CON=O)C,3.28014479692904
OCC(CBr)(CBr)CO,3.37287834699364
OCCN(C(=NCCCl)O)N=O,5.73992773366565
OCCN(CC=C)N=O,5.42334666301952
CCOC(=O)N(N=O)CC,6.20861434246114
O=NN(CCCC(=O)O)C,5.17267128514955
OCCNCCC(=O)N=O,4.9095102678332
ClCCN(CCCl)C,7.13636727072558
CCCCN(C(=N)O)N=O,5.44835611725117
CC(CN(C(=N)O)N=O)C,4.4869855196073
OCCN(C(=NCC)O)N=O,5.45751905678095
OCCN=C(N(N=O)CC)O,5.48958486934775
CCC(N(=O)=O)CC,4.69398060092068
OCCN(CC(O)C)N=O,5.1621322632001
OCCN(CC(CO)O)N=O,4.43856589488763
CCNC(=NCC)S,3.74111317273084
COC(C)(C)C,2.09887623769763
ClC(C1=C(Cl)C(=O)OC1O)Cl,5.57165810167507
OCc1ccco1,4.00939755298738
Cc1ncc(n1C)N(=O)=O,3.91916457331105
Cc1csc(n1)NN=CO,4.03807540711732
C=CC(=C)C,2.33771130253881
O=NN1CCC=CC1,6.27084696283615
CCOC(=O)C=C,2.92495566065548
O=C1OCC1(C)C,2.67622016675032
ON=C1CCCC1,3.38448661731029
OC1=NC(C(C)C)C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1N=C(c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(N=C1O)C(C)C)CCC2)C)O)O)C)C(C)C)C,9.05346502648725
C=CCN(CC=C)N=O,3.57070993351463
C=CCN(CC(=O)C)N=O,5.62772008220431
O=NN(CC(=O)C)CC(=O)C,5.50800225817358
O=N(=O)c1cnc(n1CCOP(=O)(O)O)C,2.66590622749984
CN(N=Nc1[nH]cnc1C(=O)N)C,5.40925045412189
OCC1COC(O1)C(I)C,3.4073895581061
CCN(C(=NCC(=O)C)O)N=O,5.98079408207917
CCC=C(N(=O)=O)CC,4.17360039310343
BrCC(C(C(C(CBr)O)O)O)O,4.56577604507794
ClCCOP(=O)(OCCCl)OCCCl,3.51757028189608
O=NN(C(=NCC(O)C)O)C(Cl)C,6.22803299220081
ClCCN=C(N(CC(O)C)N=O)O,5.38044043365748
O=NN1CCCCC1C,3.9872205852549
C=CCN(CC(O)C)N=O,5.21588072733583
OC(CO)CN(N=O)CC=C,5.28813048076696
CN(N=C(CCC(=O)O)O)C,1.80664442064485
O=NC(C(CNCC(=O)C)O)O,6.69939076997863
CC1SC(C)SC(N1N=O)C,5.60004209042851
S=P(N1CC1)(N1CC1)N1CC1,6.0621220425065
CCCCCN(C(=N)O)N=O,5.45761297816056
CCN(C(=O)C)CC,4.11440967116486
CCSCCC(C(=O)O)N,4.51646753689368
CCCN(N=O)CCC,5.84505867820838
CC(CN(CC(O)C)N=O)O,5.28264567762201
OCC(CN(CC(O)C)N=O)O,6.52252077160583
COP(=O)(N1CCOCC1)OC,2.50220797344385
CN(P(=O)(N(C)C)N(C)C)C,6.71678077451204
Clc1cc(Cl)c(c(c1)Cl)O,2.68799221692202
Oc1nnc(o1)c1ccc(o1)N(=O)=O,4.3596949304692
N=c1[nH]nc(s1)c1ccc(o1)N(=O)=O,5.50586098782066
N=c1[nH]nc(o1)c1ccc(o1)N(=O)=O,4.72785692753684
ClCc1cccnc1,2.4692650848219
Nc1ccc(cc1)Cl,4.22379800983566
ONc1ccc(cc1)N=O,3.1149635959631
Nc1ccc(c(c1)N(=O)=O)O,2.6979103834481
O=N(=O)c1ccc(c(c1)O)N,3.14254588408628
O=N(=O)c1ccc(c(c1)N)O,2.26410690204423
OC(=N)NN=Cc1ccc(o1)N(=O)=O,4.45310884527765
Oc1ccc(cc1)O,3.1237987923587
Oc1ccccc1O,3.1875230873425
Clc1ccc(c(c1)N)N,2.82366311246659
Nc1ccc(c(c1)N)Cl,2.65576633202618
Nc1ccccc1,2.53932109431475
O=NN(c1ccccn1)C,5.80674847169807
NNC(=O)c1ccncc1,2.96107098599157
Nc1ccccc1N,2.63953950363372
CCN=C(Nc1ncc(s1)N(=O)=O)O,3.21762235791599
CC=CC=CC=O,3.18905554621124
C=CN1CCCC1=O,3.96669618008661
OC(=O)CN(CC(=O)O)CC(=O)O,2.71314713104399
Nc1ccc(c(c1)N)C,4.69425979990475
COc1ccc(cc1N)N,2.8779538668411
CCCc1cc(O)nc(n1)S,4.0943236958231
O=NN(C(=O)c1n(C)cnc1N(N=O)C)C,6.09202787894382
O=NN(c1ncn(c1C(=NC)O)C)C,5.29489523823356
O=NN(C(=NCCCC(C(=O)O)N)O)C,5.44290111109626
ClCCNP1(=O)OCCCN1CCCl,5.54813814818599
ClCCN(P1(=O)NCCCO1)CCCl,5.07239031289571
CC1CN(N=O)CC(N1C)C,6.01751316533564
CCCCCCN(C(=N)O)N=O,5.52846311850712
O=N(=O)c1ccc(o1)c1csc(=N)[nH]1,4.55753599145616
OC(=O)c1ccc(cc1)N(=O)=O,2.76514367166058
Sc1nc2c(s1)cccc2,2.6868162528229
O=N(=O)c1ccc(c(c1)N(=O)=O)C,4.46729847163985
Cc1c(cccc1N(=O)=O)N(=O)=O,5.79500722036801
NNc1scc(n1)c1ccc(o1)N(=O)=O,4.85072822015927
N=c1[nH]c(=N)[nH]c(n1)c1ccc(o1)N(=O)=O,5.11367210219075
Oc1ccc2c(c1)OCO2,2.00992500220592
O=NN(c1ccc(cc1)F)C,5.78138024574518
O=Nc1ccc(cc1)N(N=O)C,5.10393391087004
O=Nc1ccccc1C,3.37826742061009
Cc1ccc(cc1)N(=O)=O,2.72721835442704
O=N(=O)c1ccccc1C,4.46876556106833
COc1ccccc1N(=O)=O,3.99195099892467
Cc1ccccc1,1.47871933416826
O=NN(c1ccccc1)C,5.9817334480438
COc1ccc(cc1N)N(=O)=O,3.49410836474185
Cc1ccc(c(c1)O)O,2.69945026452264
COc1ccc(cc1)O,2.48644692213418
Cc1ccccc1N,3.39051825067687
COc1ccccc1N,3.61768678314037
Cc1ccccc1S(=O)(=O)N,1.63585398016826
CCc1ccccc1,3.16504474338833
CC(c1ccccc1)O,2.42607918832763
Cc1ccc(c(c1)N)C,2.90158628505065
CN(c1ccccc1)C,2.98651985998736
CN(N=Nc1ccccc1)C,4.81013704921115
COc1ccc(cc1N)C,3.14606187353477
COc1ccc(c(c1)C)N,2.46519009129155
O=NN(CCCC(F)(F)F)CCCC(F)(F)F,5.55128067545128
CCC1(CC)C(=NC(=O)N=C1O)O,3.60535597821377
OCC1OC(C(C1O)O)n1cnc(=N)nc1O,6.15730527464757
CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1,3.77033523295132
CCN(C(=S)SCC(=C)Cl)CC,3.93319667579242
C=CCOC(=O)CC(C)C,3.06298104666121
CC1OC(C)OC(C1)OC(=O)C,2.38612116689312
O=CC(C(C(C(CO)O)O)O)N=C(N(N=O)C)O,5.4399811298365
CCCCCN(C(=O)OCC)N=O,5.27035431690612
CCCCN(N=O)CCCC,5.35984206920439
CCCCN(CCCCO)N=O,5.58123365634316
OC=Nc1scc(n1)c1ccc(o1)N(=O)=O,4.75038876702447
CC(=Nc1nnc(s1)c1ccc(o1)N(=O)=O)O,4.45876394101934
OC=NNc1scc(n1)c1ccc(o1)N(=O)=O,4.70106568919261
O=C1N=C(CN1N=Cc1ccc(o1)N(=O)=O)O,3.1646761112904
C=Cc1ccccc1,3.65029960033674
O=NN(C(=O)c1ccccc1)C,4.7060685248633
OC1=NCCN1N=Cc1ccc(o1)N(=O)=O,4.62959891577846
O1CC1c1ccccc1,3.336208588474
Oc1ccc(cc1)N=C(O)C,2.48483915425016
CN(Nc1scc(n1)c1ccc(o1)N(=O)=O)C,5.79250597147416
CC1CN(C(=N1)O)N=Cc1ccc(o1)N(=O)=O,4.64940104708824
NNc1scc(n1)c1ccc(cc1)N,5.30159610676488
O1CC1COc1ccccc1,3.53314351816948
CN(C(=O)Nc1ccc(cc1)Cl)C,3.18081552474853
O=NN1CCCC1c1cccnc1,6.2675598675758
O=NN1CCCC1c1cccn(=O)c1,5.34350908520181
Cc1ccc(c(c1)C)C,1.4413848596212
O=NN(CCc1ccccc1)C,7.21625451343509
CCOc1ccc(cc1)NC(=N)O,2.52578990011192
CCN=c1[nH]c(NC(C#N)(C)C)nc(n1)Cl,4.58005920868396
Cc1cc(C)c(c(c1)C)N,4.41750638513513
Cc1cc(N)c(cc1C)C,3.60465765083923
NC(=N)Nc1scc(n1)CSCCNc1nsnc1N,1.82101756437355
CC1=CC(=O)CC(C1)(C)C,2.05774435547947
BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br,5.26041442149961
ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl,3.96786153715593
ClCCN(C(=NC1C(O)OC(C(C1O)O)CO)O)N=O,6.92247217541964
NCC1(CCCCC1)CC(=O)O,1.4664412372466
CC1CN1P(=O)(N1CC1C)N1CC1C,4.68357319326289
OCN(c1nc(nc(n1)N(CO)CO)N(CO)CO)CO,4.47751293655922
CCCCN=C(N(CCCC)N=O)O,4.6723270779768
OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,3.97911289346874
OC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)C(F)(F)F,4.655561474368
CC(=Nc1scc(n1)c1ccc(o1)N(=O)=O)O,4.1531049281837
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,2.1599103265753
O=NN(C(=Nc1nc2c(s1)cccc2)O)C,5.32029631494156
NNc1scc(n1)c1ccc(cc1)N(=O)=O,4.8668697260201
CC(=NCc1onc(n1)c1ccc(o1)N(=O)=O)O,3.62647092481015
O=C1CCc2c(O1)cccc2,1.6979704162467
OC(=O)C=Cc1ccc(c(c1)O)O,2.78289565623747
ClC(Cl)(Cl)Cl,3.74297224617139
NC(=N)S,2.8880736174379
c1ccc2c(c1)cccc2,3.76339580484023
O=N(=O)c1ccc(o1)c1cnc2n1cccc2,4.22665997757143
Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br,2.45814812392451
c1ccc(cc1)N=Nc1ccccc1,3.87858209807416
O=NN(c1ccccc1)c1ccccc1,3.07443253433142
O=NN1CCCCCCCCCCCC1,4.28958854347125
Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl,10.1367472755469
Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,5.10865216180835
Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl,4.83255095633782
Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,4.39348121120825
Clc1ccc(c(c1)Cl)Oc1ccc(cc1)N(=O)=O,2.83021322983197
Clc1cccc(c1)c1cccc(c1)Cl,3.15259466192572
O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1,4.87068890505243
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,5.42147536642318
ClC#CCl,4.42350581432894
ClC(=C(Cl)Cl)Cl,3.05830086007427
FC(=C(F)F)F,2.97068136160175
CN(C#N)N=O,5.24850880103997
BrCCBr,5.09199350420523
ClCCCl,3.83110051122664
ClCOCCl,7.50787098337271
O1CC1,3.31559154793745
CN=N(=O)C,6.2013263128505
O=NN(C)C,5.88789362236984
CN(N(=O)=O)C,5.21664741512273
CO[P+](=O)OC,2.89457502544569
O=NN1CCOC1=O,5.47927983357512
OC=CC=O,2.77135045822477
C1COC1=O,4.69335743311508
O=S1(=O)CCCO1,4.50254055834192
c1ccco1,5.23528582920274
O=NN1CCCC1,5.09797059141671
O=NN1CCOCC1,6.02747529311894
O=NN1CCCCO1,3.67929551746126
O=NN1CCSCC1,4.38959406728401
O=NN1CCCN(C1)N=O,5.93865262629478
C1CCCO1,2.24837530855804
O1CCOCC1,2.51848993496835
O=NN1CCCCC1,4.90212389876959
O=NN1CCCN(CC1)N=O,6.41021797082138
ClC(=C(C(=C(Cl)Cl)C)Cl)Cl,3.56260160882032
O=Cc1ccco1,2.14823064206993
c1cccnc1,3.07016108984666
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.86792279102072
Clc1ccc(cc1)Cl,2.35843560350659
Clc1ccccc1,2.658674012621
O=N(=O)c1ccccc1,3.68375103425424
c1ccccc1,2.66483016353938
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,4.41441834335918
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,4.30815710973096
O=NN1CCCCCCC1,6.57540443702222
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.05326684897433
O=N(=O)c1ccc(o1)c1cscn1,4.40730325057983
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.06870864950788
c1ccc2c(c1)occ2,2.44500390593528
S=C(N1CCOCC1)SN1CCOCC1,3.43700909218242
O=N(=O)c1cccc2c1nccc2,4.24882745226403
O=c1ccc2c(o1)cccc2,3.57149105969388
ClCCl,2.06933268261446
FCCl,3.39621640776328
CN(=O)=O,3.17923358673098
NCN(=O)=O,3.64057703771581
BrC(Br)Br,2.59108282254156
ClC(Br)Cl,3.35405012288194
ClC(Cl)Cl,2.65861827794525