path: root/regression/fathead_minnow.csv

SMILES,LC50[mol/L]
ClCCOC(=O)NC1CCCCC1,0.00016982436524617443
Nc1ccc(cc1)N(=O)=O,0.0007673614893618186
Oc1ccc(cc1)N(=O)=O,0.00029444216337987605
O=Cc1ccc(cc1)N(C)C,0.0003090295432513592
O=N(=O)c1ccc(cc1)N(=O)=O,4.073802778041131e-06
OCCN(CC)CC,0.015170503674593369
CCc1ccccc1,0.00011297959146727977
C=Cc1ccccc1,0.0003069021988391158
ClCc1ccccc1,3.9627803425543934e-05
NCc1ccccc1,0.0009527961640236521
N#Cc1ccccc1,0.0006165950018614823
OCc1ccccc1,0.0042559841313374305
O=Cc1ccccc1,0.00012050359403717974
CNc1ccccc1,0.0009332543007969915
ON=C1CCCCC1,0.0018365383433483456
N#Cc1ccccn1,0.006966265141107686
CCc1ccccn1,0.0038636697705406934
OCC1COC(O1)(C)C,0.12647363474711512
C1N2CN3CN1CN(C2)C3,0.35481338923357547
CCOc1ccc(cc1)C=O,0.0001849268618978078
OC(=O)CN(CC(=O)O)CC(=O)O,0.0010568175092136585
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,2.917427014001166e-07
Brc1ccc(cc1)Oc1ccccc1,2.2750974307720716e-06
c1ccc(cc1)Oc1ccccc1,2.3496328208483096e-05
O=N(=O)c1cc(N(=O)=O)c(c2c1cccc2)O,1.452111617587742e-05
S=C(Nc1ccccc1)Nc1ccccc1,8.298507675144218e-05
CCNc1cccc(c1)C,0.00036643757464783333
CCCN(CCC)CCC,0.0003548133892335753
OCCN(CCO)CCO,0.0790678627999825
O=N(=O)c1ccc(c(c1C)N(=O)=O)N,5.533501092157371e-05
N#CC(C(=O)N)(Br)Br,4.111497211045221e-06
CC(CCc1ccccc1)(O)C,0.00040457589169744283
OCCN1CCNCC1,0.04920395356814509
CN(Cc1ccccc1)C,0.0002792543841237339
CC(=O)Nc1ccc(cc1)O,0.005382697825162881
CCCCc1ccc(cc1)N,6.839116472814293e-05
CCCCCCCCCc1ccc(cc1)O,1.270574105208542e-06
CCCCc1ccccc1,1.4825180851459545e-05
O=CC=Cc1ccccc1,2.5703957827688645e-05
CCCCCCCC1CCC(=O)O1,0.008090958991783822
CCCCC(CO)CC,0.00021627185237270202
O=Cc1ccc(cc1)C,0.0002754228703338166
O=Cc1ccc(cc1)Cl,1.5667510701081502e-05
CCc1ccc(nc1)C,0.0006698846094165265
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.2618275345906705e-08
CCN(CCCC(=O)C)CC,0.0021379620895022326
CCOC(=O)CC(=O)OCC,9.638290236239706e-05
Cc1ccc(c(c1)C)O,0.00013899526312133526
CCCCOC(=O)C=CC(=O)OCCCC,3.006076302628229e-06
CCCCOC(=O)CCCCC(=O)OCCCC,1.4092887984218749e-05
O=CCC(CCC=C(C)C)C,0.0001445439770745928
OCC=C(CCC=C(C)C)C,2.5941793621188123e-05
Brc1ccc(cc1)Br,5.199959965335162e-06
Nc1ccc(cc1)Br,0.00027605778562203446
Cc1ccc(cc1)C,8.109610578538404e-05
Cc1ccc(cc1)Cl,4.677351412871981e-05
Cc1ccc(cc1)O,0.0001757923613958693
Clc1ccc(cc1)Cl,2.8054336379517163e-05
Nc1ccc(cc1)Cl,0.000239883291901949
Oc1ccc(cc1)Cl,3.4753616144320614e-05
Cc1ccc(cc1)N,0.0014893610777109154
O=C1C=CC(=O)C=C1,4.168693834703355e-07
C=CC(=O)OCC(C)C,1.63681652142781e-05
ClCC1CO1,0.0001377209468893946
CCCBr,0.0005470159628939716
C=CC=O,5.046612975635287e-07
ClCC=C,0.0002844461107447917
ClCCCl,0.001202264434617413
OCCCl,0.0006266138646723356
CCCN,0.0052119471110508055
CCC#N,0.027605778562203462
C=CC#N,0.0003388441561392024
ClCC#N,1.78648757485205e-05
NCCN,0.002654605561975539
OCC=C,5.508076964054029e-06
OCC#C,2.7289777828080403e-05
ClCC=O,4.265795188015926e-05
OCCO,0.8851156098308355
O=CC=O,0.004159106104940223
CC=NO,0.0012852866599436154
CC(CC(O)(C)C)O,0.08165823713585922
CC(CC(N)(C)C)(C)C,0.00019010782799232996
CC(SC(C)(C)C)(C)C,0.00019906733389871863
CCOP(=O)(OP(=O)(OCC)OCC)OCC,8.260379495771783e-07
CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(C)C,2.355049283896009e-05
O=CCC(CCCC(O)(C)C)C,0.00019952623149688788
CCCC(=O)C,0.014387985782558451
OC(=O)CNCP(=O)(O)O,0.00040179081084894003
Nc1ccc(cn1)Br,0.0010232929922807535
CC(=O)OC=C,0.0002673006408663312
CC(CC(=O)C)C,0.005357966575133417
CC(OC(C)C)C,0.008222426499470713
Cc1cccc(c1)C,0.0001506607066186742
Cc1cccc(c1)O,0.0005128613839913648
Cc1cccc(c1)Cl,0.0001445439770745928
Nc1cccc(c1)Cl,0.00010495424286523221
Cc1cccc(c1)N,0.0003388441561392024
Oc1cccc(c1)O,0.000485288500162121
COC(=O)CC(=O)OC,9.31107875467831e-05
Clc1cc(Cl)cc(c1)Cl,1.8197008586099827e-05
Brc1ccccc1,6.397348354826482e-05
Cc1ccccc1,0.00035727283815192883
Cc1ccncc1,0.004325138310350089
Clc1ccccc1,0.00022646443075930594
OC1CCCCC1,0.008511380382023767
O=C1CCCCC1,0.005370317963702527
Oc1ccccc1,0.0003069021988391158
Cc1cccnc1,0.0015452544395384142
CCOP(=O)(Cc1ccccc1)OCC,0.0014723125024327193
CN1CCNCC1,0.02296148648112362
Cc1ccccn1,0.009638290236239706
CC1CNCCN1,0.022335722228305314
CCCCOC(=O)CCC,7.998342550070276e-05
CCCCC(=O)O,0.000753355563733717
CCCOC(=O)C,0.0005874893525297769
BrCCCBr,8.871560120379617e-06
CCCCBr,0.00026791683248190317
CCCCN,0.0036643757464783332
C=CCC#N,0.0027101916318908416
NCCCN,0.016032453906900418
N#CCC#N,8.472274141405963e-06
COCCN,0.006982324040771711
COCOC,0.0918332596483581
CCNCC,0.011694993910198712
c1ccc[nH]1,0.0031260793671239557
C1CCCO1,0.02992264636608189
c1ccco1,0.0008953647655495937
CC(SSC(C)(C)C)(C)C,7.673614893618186e-06
CC(CCC(=O)C)C,0.0013931568029453036
OC(=O)C=CC(=O)O,4.30526610491711e-05
CCOC(=O)CCCCCCCCC(=O)OCC,1.0568175092136585e-05
CCCCCC(=O)C,0.0011481536214968829
CCCCCC,2.8973435877013213e-05
ClCCCCCl,0.00040644332916521276
CCCCCN,0.002032357010936221
CCCCC=O,0.00014962356560944327
OCC#CCO,0.0006223002851691596
OCCNCC,0.016595869074375606
OCCOCC,0.29308932452503206
C1CCCCC1,0.0005023425895223872
c1cccnc1,0.001218989598924866
O1COCOC1,0.06606934480075961
CC(=O)CCC=C(C)C,0.0006792036326171843
CCCCCCC(=O)C,0.00035809643710263585
CCOCCOC(=O)C,0.00031915378551007617
CCCCCCBr,2.089296130854041e-05
CCCCCCN,0.0005597576014951105
CCCCCCO,0.0010471285480508996
O=CCCCC=O,0.00011587773561551262
CCCCCCS,3.3884415613920275e-06
OCCNCCO,0.014387985782558451
OCCOCCO,0.7079457843841379
CCCSCCC,0.00018365383433483455
CCCCCCCN,0.00019098532585662387
N#CCCCCC#N,0.017823787674480892
CCCCCCCO,0.0003111716337106017
CCCCCCC=O,0.00010495424286523221
CCCCCCCCBr,4.3351087838752845e-06
CCCCCCCCN,4.0179081084894003e-05
CCCCCCCCO,0.00010375284158180127
OCCOCCOCC,0.09549925860214359
ClCCOCOCCCl,0.0010641430182243164
CCCCCCCCC(=O)O,0.0006576578373554205
CCCCCCCCCC(=O)C,8.810488730080147e-06
CCCCCCCCCN,1.5066070661867417e-05
OCCOCCOCCO,0.4677351412871982
CCCCCCCCCCO,1.5170503674593368e-05
CCCCCCCCCCCO,6.039486293763794e-06
CCCCCCCCCCCCO,5.395106225151279e-06
CCCCCCCCC=CCCCCCCCC(=O)O,0.0007261059574351551
CC(=O)c1ccncc1,0.0013867558288718882
COC(=O)c1ccc(cc1)Cl,6.441692655151775e-05
CCCCOc1ccccc1,3.8370724549227846e-05
COC(=O)c1ccc(cc1)C#N,0.0002904022654464451
CNC(=O)Oc1ccccc1OC(C)C,4.168693834703355e-05
C#CC(O)(C)C,0.039084089579240214
OCC(Cl)(Cl)Cl,0.0011587773561551262
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.3806483620598154e-09
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3772094688939473e-06
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,2.6668586645214807e-06
CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC,0.00014060475241299143
CNC(=O)ON=CC(SC)(C)C,5.701642722807478e-06
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.0028313919957993787
O=C(c1ccccc1O)Oc1ccccc1,5.29663443891658e-06
CCOC(=O)c1ccccc1O,0.0001191242008027375
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,4.178303666466222e-07
Brc1cc(Br)c(c(c1)Br)O,1.9724227361148534e-05
O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C,1.0964781961431852e-05
Nc1ccc(c(c1)N(=O)=O)C,0.00017139573075084254
Nc1ccc(c(c1)N(=O)=O)O,0.000228559880337543
O=C(c1ccccc1)c1ccccc1,7.798301105232594e-05
N#Cc1c(Cl)cccc1Cl,3.8018939632056124e-05
Oc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,5.128613839913648e-06
OCCN(c1ccccc1)CCO,0.004055085354483839
CCN(c1ccc(cc1)C=O)CC,0.00013489628825916533
CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C,2.280342072000416e-06
Oc1ccccc1O,5.1641636927207105e-05
Clc1ccc(c(c1)Cl)Cl,1.62181009735893e-05
Clc1ccc(c(c1)Cl)O,5.058246620031137e-05
COc1ccc(c(c1)C(=O)CBr)OC,2.471724145016129e-07
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.00017418068733916146
CCOc1cc(C=O)ccc1O,0.0005272298614228228
COc1cc(C=O)ccc1O,0.0007620790100254123
Nc1ccc(cc1)S(=O)(=O)O,0.0005794286964268809
CN(c1ccccc1)C,0.0005407543229455809
Clc1cccc(c1)N(=O)=O,0.0001166809617060963
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,3.26587832172336e-05
O=N(=O)N1CN(CN(C1)N(=O)=O)N(=O)=O,4.954501908047905e-05
O=N(=O)c1ccc(c(c1)Cl)N,0.00011830415557251647
O=Cc1ccc(cc1)C(C)C,4.466835921509635e-05
COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC,1.5523870099580815e-05
CCNc1nc(NCC)nc(n1)Cl,3.169567463043493e-05
c1ccc(cc1)Nc1ccccc1,2.238721138568338e-05
OCCOc1ccccc1,0.00248885731828239
CCCCC(C=O)CC,0.00023496328208483073
CCc1ccc(cc1)O,8.51138038202376e-05
COc1ccc(cc1)C=O,0.001174897554939529
CC(C=O)CCC,0.0001874994508067419
CCOC(=O)CCC(=O)OCC,0.0008035261221856169
Oc1ccc(cc1)O,3.981071705534969e-07
CCC=O,0.00223872113856834
CC(=O)CC(=O)C,0.0014092887984218747
CCCCCC(=O)OCC,6.194410750767812e-05
CCCC=O,0.00022181964198002193
CCCCOC(=O)C,0.0001548816618912481
O1CCOCC1,0.11721953655481303
OC(=O)CCCCC(=O)O,0.000663743070401909
CCCCCCCCCCCCN,5.559042572704038e-07
OCC(N(=O)=O)(CO)CO,0.0018535316234148105
CCCCOP(=O)(OCCCC)OCCCC,3.564511334262439e-05
O=C1CC(=O)CC(C1)(C)C,0.08203515443298182
CC(CCl)O,0.002594179362118815
ON=C(C)C,0.007638357835776907
ClC(=C(Cl)Cl)Cl,0.00011091748152624009
ClNS(=O)(=O)c1ccc(cc1)C,5.272298614228232e-05
C#CC(c1ccccc1)(O)C,0.0007726805850957021
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.2676518658578448e-07
CN(C(=S)S)C,3.7670379898390854e-07
Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,1.6595869074375596e-06
OC1=NS(=O)(=O)c2c1cccc2,0.08912509381337455
CCCCCCCCOC(=O)C(O)C,0.00011857687481671596
CCOP(=S)(SCSC(C)(C)C)OCC,5.199959965335162e-07
COC(=O)c1ccccc1C(=O)OC,0.00035399734108343465
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,0.00033342641276323505
c1ccc2c(c1)oc1c2cccc1,1.0789467222298297e-05
BrC(c1ccccc1C(Br)Br)Br,1.035142166679343e-06
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,4.4565624839750333e-07
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,6.208690342300637e-07
Nc1ccc(c(c1)O)C(=O)Oc1ccccc1,2.089296130854041e-05
CCOc1ccc(cc1)N=Nc1ccc(c(c1)S(=O)(=O)O)Sc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)OCC,3.3496543915782794e-05
CCN(C(=O)c1cccc(c1)C)CC,0.0005754399373371566
OCc1cccc(n1)C=Cc1ccc(o1)N(=O)=O,3.326595532940047e-06
Oc1ccc2c(c1)cccc2,2.39883291901949e-05
CC(=O)c1ccc(c(c1Cl)Cl)Cl,8.953647655495937e-06
CN(C(=S)SSC(=S)N(C)C)C,9.01571137605957e-08
CCC(=O)O,0.0493173803954936
CC1=CCC(CC1)C(=C)C,0.0070957776796338875
COc1ccc(c(c1OC)OC)C(=O)C,0.0009440608762859235
CCC(N)C,0.003758374042884443
CCCCCCC1C(=O)OC(C)C(C(=O)OC(C1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O,2.4434305526939713e-10
NCCN1CCNCC1,0.01694337800447329
CCOC(=O)C=C,2.4945947269429562e-05
CCOC(=O)C(C(=O)OCC)Cl,4.886523593428336e-06
CCCCOC(=O)CCC(=O)OCCCC,1.936421963946607e-05
O=CC=C(CCC=C(C)C)C,4.7863009232263804e-05
CCOC(=O)CCCCC(=O)OCC,8.892011178579481e-05
NCCO,0.033884415613920256
CCOC(=O)C,0.0026121613543992053
CC1CNCC(O1)C,0.003357376142429545
CCc1cccc(c1)CC,3.090295432513592e-05
ClCCCCl,0.0009840111057611335
CCCCCC(=O)O,0.001445439770745928
CCCCCCOC(=O)C,2.7733201046518382e-05
CCCCOCCCC,0.000248885731828239
Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)N(=O)=O)O,2.72897778280804e-07
CCCCCCCCCO,3.8904514499428046e-05
CCCCCCNCCCCCC,4.168693834703355e-06
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,7.709034690644292e-07
CCNCc1ccccc1,0.00042266861426560286
Clc1cccc[n+]1C,0.000778036551039804
CC(OP(=O)(OC(C)C)C)C,0.0035399734108343462
OC(=O)C1C2CCC(C1C(=O)O)O2,4.027170343254595e-06
Brc1ccc(cc1)C(=O)c1cccnc1,7.780365510398041e-05
O=C(c1ccncc1)c1ccccc1,0.0005623413251903491
COc1cccc(c1O)C=O,1.710015315090286e-05
CCOP(=S)(ON=C(c1ccccc1)C#N)OCC,9.727472237769661e-06
CC(C(C#C)(O)C)C,0.0018238957023196385
C=Cn1c2ccccc2c2c1cccc2,1.5523870099580815e-08
Nc1cccc(c1)OCc1ccccc1,4.5919801283686855e-05
Sc1nc2c(s1)cccc2,6.576578373554199e-05
CCC(C(CO)C)O,0.0734513868157115
CCCCCc1ccc(cc1)O,6.637430704019089e-06
COc1cccc(c1)O,0.00060394862937638
COc1ccc(cc1)O,0.0007762471166286919
COc1ccc(cc1)OC,0.0008511380382023768
CC1(C)CCC(O1)(C)C,0.001309181922999407
CCCCCCCCCCCCOS(=O)(=O)O,3.53997341083435e-05
O=N(=O)c1ncccc1O,0.0011912420080273751
CNC(=O)Oc1cccc2c1OC(C2)(C)C,4.58141886714533e-06
NCCC(C)(C)C,0.005942921586155727
CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC,3.162277660168379e-07
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.8535316234148105e-05
ClN1C(=O)N(C(C1=O)(C)C)Br,0.05834451042737448
CCCCCCCCc1ccc(cc1)N,5.847900841444812e-07
COC(C)(C)C,0.007816278045883293
CCCCc1ccc(cc1)O,3.3884415613920276e-05
C=CCCCCCCC=C,2.0989398836235245e-06
ClCCP(=O)(O)O,0.0008994975815300356
CNC(=O)ON=C(SC)C,1.2022644346174132e-05
Oc1cccc(n1)Cl,0.001651961798229015
Oc1ccc(cc1)N=Nc1ccccc1,5.902010801718442e-06
N#Cc1cc(I)c(c(c1)I)O,1.8323144223712112e-05
N#Cc1cc(Br)c(c(c1)Br)O,4.549880601500489e-05
Clc1cc(ccc1NC(=O)c1c(C)c(Cl)cc(c1O)C(C)(C)C)N(=O)=O,2.037042077705719e-08
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,1.8749945080674174e-05
C=CCc1ccccc1O,0.00010495424286523221
C=Cc1ccc(cc1)C(C)(C)C,3.090295432513592e-06
CCOP(=S)(OC(=CCl)c1cc(Cl)ccc1Cl)OCC,7.194489780036998e-07
Nc1nnc(c(n1)C)C,0.007673614893618186
O=Cc1cc(Br)ccc1O,6.4714261574858305e-06
COC(=O)C1C(C(=O)OC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl,4.139996748197304e-06
CCN(c1ccc(c(c1)O)C=O)CC,2.7733201046518382e-05
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,6.546361740672747e-06
Oc1cc(c2c(c1N=Nc1ccc3c(c1O)cccc3)ccc(c2)N(=O)=O)S(=O)(=O)O,1.30016957803329e-05
C=C1CCC2CC1C2(C)C,3.681289736425313e-06
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,2.3334580622810043e-06
O=N(=O)c1ccc(c(c1C)N(=O)=O)N(=O)=O,4.819477976251271e-07
Cc1cccc(n1)Cl,0.0018197008586099826
CCCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC,2.9853826189179574e-07
ClCC(=C)CCl,1.5135612484362072e-06
N#Cc1cc(Cl)c(c(c1)Cl)O,0.00012912192736135348
CCNc1nc(NC(C)C)nc(n1)Cl,8.035261221856177e-05
CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl,8.871560120379617e-06
Clc1cccc(n1)C(Cl)(Cl)Cl,4.285485203974392e-05
CC(C(=O)OCCOCCCC)Oc1cc(Cl)c(cc1Cl)Cl,2.7039583641088463e-06
Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C,3.4833731503601165e-05
CC(CCC(C#C)(O)C)C,0.00034833731503601165
CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC,2.1527817347243737e-06
Oc1ccc(cc1)Oc1ccc(cc1)O,2.8575905433749495e-05
OCCN(CC=C(CCC=C(C)C)C)CC=C(CCC=C(C)C)C,4.497798548932875e-07
NC(=O)c1c(Cl)cccc1Cl,0.0024660393372343387
CCCCCCCCCCN,6.606934480075964e-06
CC(C#C)O,0.000166341265037017
CNC(=O)Oc1ccc(c(c1)C)N(C)C,9.35405674147552e-06
Brc1[nH]c(c(n1)Br)Br,2.009092812608728e-05
Clc1ccccc1c1ccccc1,2.1183611352485e-05
Clc1cccc(c1)c1ccccc1,4.1304750199016105e-05
c1ccc2c(c1)c1cccc3c1c2ccc3,4.5081670454146006e-08
Cc1oc(c(n1)C)C,0.004027170343254591
OCP(=O)(CO)O,0.0002301441817408509
CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O,2.8840315031266057e-07
CC(CC#C)O,0.0004168693834703355
Clc1ccc(c(c1)O)O,1.0939563662720931e-05
COC(=O)c1ccc(cc1O)O,0.0002494594726942954
O=C(N(C)C)NC1CC2CC1C1C2CCC1,0.00014387985782558451
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,7.65596606911257e-05
Clc1nc(Cl)c(c(c1Cl)Cl)Cl,1.8620871366628656e-06
CCCSCCSCCC,4.168693834703355e-05
CN(CC(C(=O)C)C)C,6.576578373554199e-05
CCSC(=O)N1CCCCCC1,0.0001442115351524868
Cc1ccc(cc1)S(=O)(=O)n1cncc1,0.00018793168168032686
Clc1ccc(c(c1)Cl)C(=O)C,6.194410750767812e-05
CCCCCCCCC#N,4.954501908047905e-05
O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,2.685344445658509e-09
Cc1cc2c(cc1C)cccc2C,3.758374042884443e-05
Brc1cccc(c1)C(=O)N,0.0004698941086052156
CCOC(=O)CC(C(=O)OCC)S,0.00016982436524617443
CNC(=O)ON=C(C(=O)N(C)C)SC,3.076096814740711e-05
CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl,2.2233098906514052e-06
Nc1ccc(c(c1)C(F)(F)F)F,0.00016788040181225607
OC1CCCCC1c1ccccc1,0.00025176769277588545
CCOCCOC(=O)C(=C)C,0.00017498466886246565
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.0002382319469358689
Cc1ccc(c(c1O)C)C,6.0255958607435806e-05
CCCCCCCCCCCC#N,2.3442288153199226e-06
COc1ccccc1C(=O)N,0.0007943282347242813
Clc1ccc(c(c1)Cl)C(=O)N,0.0005035006087879048
CC(c1cccc(c1N)C(C)C)C,8.629785477669702e-05
CC(=C)C(=O)OCC1CCCO1,0.0002037042077705719
COc1cc(Cl)c(cc1O)Cl,2.3173946499684798e-05
OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC,3.3728730865886857e-06
O=C(C(=C)C)OCc1ccccc1,2.648500138606701e-05
CCCCCCOC(=O)C=C,7.128530301265191e-06
c1ccc2c(c1)cnnc2,0.0007726805850957021
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,5.272298614228233e-06
c1ccc2c(c1)nc1c(c2)cccc1,1.2852866599436154e-05
CNC(=O)Oc1ccc(cc1)C(C)(C)C,4.7863009232263804e-05
O=N(=O)N1CN(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O,5.0699070827470445e-05
c1ccc2c(c1)occ2,0.00011857687481671596
ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,6.2086903423006245e-09
c1ccc2c(cc1)ccc2,7.014552984199714e-05
N1CCN(CC1)Cc1ccccc1,0.00026915348039269167
C1CN2CCN1CC2,0.015417004529495591
C1C2CC3CC1CC(C2)C3,2.0892961308540407e-06
OCCCc1cccnc1,0.0010939563662720941
Clc1cc(Cl)c(c(c1)N(=O)=O)N(=O)=O,1.9054607179632483e-07
CCCCCCCCCCCCCN,3.2809529311311903e-07
Clc1ccc(cc1)C(=O)c1ccccc1N,9.141132414702508e-06
COC(=O)c1cc(Cl)ccc1Cl,6.776415076106757e-05
CCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CC,4.045758916974428e-06
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,4.85288500162121e-07
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,8.184647881347903e-06
FC(C(C(O)(C)C)(F)F)F,0.003630780547701014
COc1cc(C=O)cc(c1O)Br,0.0002582260190634596
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,3.104559588128356e-05
CCSCSP(=S)(OCC)OCC,9.594006315159336e-07
CCSCCSP(=S)(OCC)OCC,1.3995873225726178e-05
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,9.484184633008978e-07
COP(=O)(OC(C(Br)(Cl)Cl)Br)OC,8.669618757582162e-06
NCCCNCCCCNCCCN,0.0003443499307633384
C=CC(=O)OC1CCCCC1,9.594006315159336e-06
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,4.1495404263436324e-08
CCCC(C1(CC=C)C(=O)NC(=NC1=O)O)C,9.057326008981998e-05
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,7.638357835776907e-05
OCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCO,0.0001452111617587742
CCOC(=O)N(C(=O)OCC)C(=O)OCC,5.701642722807478e-05
BrC(C#N)Br,2.7669416454115127e-06
CC(C(=O)OCCCC(CCC)C)Oc1cc(Cl)c(cc1Cl)Cl,5.767664633922509e-05
CCP(=S)(OCC)Oc1cc(Cl)c(cc1Cl)Cl,6.745280276979216e-07
O=N(=O)c1ccc(c(c1)O)N(=O)=O,1.8238957023196385e-05
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,6.095368972401694e-05
Fc1ccc(cc1)Oc1ccc(cc1)F,5.4701596289397215e-06
CCCSCSP(=S)(OCC)OCC,1.166809617060963e-06
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.545254439538414e-05
OS(=O)(=O)c1cccc2c1c(ccc2N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)Nc1ccccc1,6.456542290346549e-06
CCNc1nc(OC)nc(n1)NC(C)(C)C,0.00022080047330188992
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,8.974287945007491e-07
CCCN(c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O)CCC,1.0023052380779004e-06
COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC,7.311390834834172e-05
OC(=O)COC(C(=O)O)CC(=O)O,0.008531001140175895
COCCCNCc1cc(OC)c(c(c1)OC)OC,0.0005046612975635282
Oc1cc(Cl)c(cc1O)Cl,4.977370849789361e-06
BrCC1CCCCO1,0.0011455129414455361
Clc1cc(Cl)c(c(c1Cl)N)Cl,1.1748975549395304e-06
Fc1ccc(cc1)N(=O)=O,0.00020137242498623876
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.3803842646028838e-06
O=N(=O)c1cc(N)c(c(c1)N(=O)=O)C,7.603262769401823e-05
c1cc(nc(c1)c1ccccc1)c1ccccc1,9.162204901219992e-07
Clc1ccc(c(c1)NC(=O)Nc1ccc(c(c1)Cl)Cl)Oc1ccc(cc1S(=O)(=O)O)Cl,1.1194378834671525e-05
CCCCCCCCCCSCCN,6.123503917247734e-07
N#Cc1cccc(c1)C(F)(F)F,0.00027861211686297695
Clc1ccc(c(c1)Cl)OS(=O)(=O)C,1.8238957023196385e-05
CCOP(=S)(OP(=S)(OCC)OCC)OCC,5.520774392807573e-07
Clc1cc(Cl)c(cc1N(=O)=O)N(=O)=O,1.6443717232149323e-07
Nc1ccc(cc1)F,0.00017741894808901662
CCCCCCCCCCc1ccc(cc1)N,2.6977394324449206e-07
Clc1ccc(c(c1)c1ccccc1Cl)Cl,1.312199899019204e-07
Sc1cccc[n+]1[O-],7.379042301291015e-09
CCOC(=O)C(F)(F)F,0.07030723198838335
OC(=O)c1c(F)cccc1F,0.0004365158322401661
O=Cc1c(F)cccc1Cl,5.929253245799994e-05
C#CC(c1ccccc1)(c1ccccc1)O,5.3826978251628814e-05
Fc1ccc(c(c1)C(F)(F)F)N,0.0001651961798229015
CCC(C(C=O)C)C,0.00013995873225726177
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,6.776415076106743e-09
O=Cc1cccc(c1)Oc1ccccc1,2.3442288153199226e-06
CCCCCCOc1ccc(cc1)N,1.671090614310707e-05
ClC=CC[N+]12CN3CN(C2)CN(C1)C3,0.000125025903021772
O=N(=O)c1cc(cc(c1O)N(=O)=O)C(C)(C)C,2.2387211385683376e-06
CCCCCCCC#CCO,6.934258060165695e-06
CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC,2.2646443075930618e-07
CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,3.5809643710263626e-07
CC=CC=O,1.3645831365889238e-05
COc1ccc(c(c1)OC)NC=CC1=[N+](C)c2c(C1(C)C)cccc2,8.59013521505396e-06
COC(=O)c1ccc(cc1N(=O)=O)Cl,0.00012735030810166617
Oc1ccc(cn1)Cl,0.008790225168308843
O=Cc1cc(O)ccc1N(=O)=O,0.0002506109253032114
CC(SSC(C)C)C,5.533501092157371e-05
Cc1ccc(c(c1)S(=O)(=O)O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1S(=O)(=O)O)C,9.954054173515275e-06
OCc1cocc1,0.005176068319505676
O=Cc1ccccc1F,1.0964781961431852e-05
COc1cc(C=O)c(cc1OC)OC,0.00025234807724805756
N#Cc1ccccc1C(F)(F)F,0.0002466039337234339
O=Cc1cccc(c1)C(F)(F)F,5.284452517751802e-06
CNc1ccc(cc1)F,0.0003069021988391158
OC1CC2C(C1(C)CC2)(C)C,0.0004102041029866068
O=C1CC2C(C1(C)CC2)(C)C,0.0007227698036021702
CC(OC(=O)C(=C)C)C,0.00029648313895243425
CC12CCC(CC1)C(O2)(C)C,0.0006606934480075957
CC(=C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)O)C,4.931738039549354e-06
C=C1C2CCC3C1(C)CCCC(C23)(C)C,4.988844874600127e-05
CCCC(C=C)O,0.0003033891184194272
OC(=O)CC(CC(=O)O)(C)C,0.08810488730080142
Clc1c(O)cc(c(c1Cl)Cl)Cl,1.770108958317422e-06
n1ccc(cc1)CCc1ccncc1,0.0008203515443298185
O=N(=O)c1c(C)cccc1O,0.0003013006024186122
C1Cc2c(C1)cccc2,0.00011857687481671596
c1ccc2c(c1)OCC2,0.0006792036326171843
OC1CC2CC1CC2,0.002032357010936221
C1CC2CC1C=C2,0.00010616955571987242
OC(=O)c1cccc(n1)C(=O)O,0.0019275249131909366
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,0.0020844908830972885
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,3.7239170625456826e-08
Clc1ccc(c(c1Cl)C(=O)O)Cl,3.767037989839085e-05
O=Cc1cccnc1,0.00015310874616820304
CCCCC(=O)CCCC,0.0002177709772353159
CC(=O)Br,0.0003303695410368149
O=N(=O)c1ccc(c(c1)N(=O)=O)O,5.970352865838366e-05
CCOC(=O)N,0.058748935252977655
COP(=O)(OC)OC,0.05000345349769786
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,2.8906798823654777e-05
CC(=C)C(=C)C,8.413951416451947e-05
CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)O)C,7.870457896950985e-06
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,3.069021988391158e-05
CCN1C(=O)CC(=O)N(C1=S)CC,0.022542392121524292
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,2.2908676527677746e-08
O=N(=O)c1cc(N(=O)=O)c(cc1C)N,1.2246161992650489e-05
Cc1cc(C)c(c(c1)C)O,9.549925860214369e-05
O=N(=O)c1ccccc1N(=O)=O,3.5563131856898546e-06
N#Cc1ccccc1C,0.00038018939632056124
O=Cc1ccccc1C,0.0004365158322401661
COC(=O)c1ccc(c(c1)N(=O)=O)C(=O)OC,2.72270130807791e-05
OC(=O)c1ccccc1,0.003357376142429545
Clc1ccc2c(c1)nc(s2)S,1.59220872705117e-05
O=N(=O)c1cc(C)c(c(c1)N(=O)=O)O,9.840111057611345e-06
COC(=O)c1ccc(c(c1)N)C(=O)OC,4.275628861515864e-05
CCCCCc1ccccc1,1.153453257821093e-05
CCSCCSCC,0.000400866717627303
OC(=O)c1ccccc1O,0.010739894123412445
CC(=O)OC(C)(C)C,0.0028119008303989393
ClCCCN(C)C,0.0008413951416451947
Clc1cccc(c1)Cl,5.4575786109127105e-05
ClCC=CCl,8.91250938133746e-06
CCCCSCCCC,2.4547089156850286e-05
CCSCCCCSCC,3.3962527259040815e-05
CC(=O)c1ccc(c(c1)N(=O)=O)Cl,2.7605778562203447e-05
CCN(N=O)CC,0.007585775750291836
NC(=O)c1ccccc1,0.00545757861091271
CSc1ccc(cc1C)OP(=S)(OC)OC,1.0889300933334333e-05
O=N(=O)OC(CON(=O)=O)CON(=O)=O,1.2050359403717987e-05
ClCCN(CCCl)C,0.0005140436515824259
COc1ccc(c(c1)O)C(=O)C,0.00041783036664662176
O=Cc1ccccc1N(=O)=O,9.52796164023652e-05
CCCCCCCC[N+](CCCCCCCC)(C)C,1.698243652461746e-05
Clc1ccc(c(c1)Cl)N,3.8904514499428046e-05
CCCCNC(=O)OCC#CI,7.112135136533296e-07
O=Cc1ccc(cc1)N(=O)=O,6.683439175686149e-05
CCCCCCCCOc1ccccc1NC(=O)C,1.7100153150902862e-06
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.1037784397664775e-06
CC[N+](Cc1ccccc1)(CC)CC,0.0007063175542629623
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,4.80839348449729e-06
Cc1cc(Cl)nc(n1)N,0.0009840111057611335
NC(=O)c1ccc(cc1)C(C)(C)C,0.00018113400926196026
O=N(=O)c1ccc(c(c1N)C)N(=O)=O,4.56036915951296e-06
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.419794425137087e-06
CC(=O)C(C)C,0.010023052380778994
CSCCCCCCSC,5.662392890382534e-05
COc1cccc(c1C)OC,0.0001336595516546442
CN(c1ccccn1)C,0.001039920165829059
C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccccc2)C=C1)C,3.288516308759833e-07
C=CCN=C=S,8.629785477669702e-07
CN(N)C,0.00013061708881318418
CCCC(C1(CC)C(=O)NC(=NC1=O)O)C,0.00021877616239495518
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,0.000377572190925416
OCC(O)C,0.5727960309858292
O=N(=O)c1cccc(c1N)C,0.00015885467485977792
COC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1Cl)C(C)C)C,3.8725764492161726e-06
COC(=O)C1(C)CCCC2(C1CCc1c2cc(c(c1Cl)C(C)C)Cl)C,1.745822152920504e-06
Oc1c(cccc1N(=O)=O)N(=O)=O,0.00021577444091526668
Cc1cccc(c1O)C,0.00017741894808901662
Cc1ccc(c(c1)N)N(=O)=O,0.00015885467485977792
CCc1ccccc1N,0.0006165950018614823
O=C1C=C(C)C(=O)c2c1cccc2,6.382634861905483e-07
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,2.8119008303989396e-07
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,4.446312674691084e-06
NCC(C)(C)C,0.0054450265284242145
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,4.120975190973304e-06
Brc1ccccc1Br,1.7298163592151032e-05
C=CC1(C)CCC2C(=CCC3C2(C)CCCC3(C)C(=O)O)C1,2.8773984147356665e-06
O=C=Nc1ccc(c(c1)N=C=O)C,0.0009440608762859235
CCc1cccc(c1)N,0.00022335722228305327
C=CCNc1ccccc1,0.00026977394324449207
CCc1ccc(cc1)N,0.0006025595860743575
Oc1ccc(c(c1)C)Cl,5.1760683195056815e-05
c1ccc(cc1)CC1=NCCN1,0.0017988709151287874
O=CCC(C)C,3.77572190925416e-05
CCCCC(=O)C,0.00427562886151586
CC=CC=CC,0.00024322040090738158
N#Cc1cc(Cl)ccc1N,0.0001874994508067419
CCCCCCCCCCCC(=O)C,1.815515662773137e-06
C=CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C)(O)C,4.13047501990161e-07
CC(C(C)C)N,0.003258367010020087
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.0002046444636724674
CC(Cc1ccccc1)N,0.00015631476426409538
CCOCC,0.034514373933585626
O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3,2.8973435877013213e-06
OC(C(C)C)C(C)C,0.0014028137045619575
O=N(=O)c1c(C)cccc1N(=O)=O,9.88553094656939e-06
O=N(=O)c1cccc(c1C)N,0.000328851630875983
Cc1c(cccc1N(=O)=O)N(=O)=O,0.00010209394837076797
O=CN(c1ccccc1)c1ccccc1,0.000154170045294956
CCOC(=O)C(C(=O)OCC)Cc1ccccc1,2.1677041048196962e-05
Brc1c(O)c(Br)c(c(c1Br)Br)Br,1.9054607179632483e-07
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,9.8627948563121e-07
Ic1cc(I)c(c(c1)I)O,2.564484036517716e-06
Cc1ccc(c(c1)N(=O)=O)N(=O)=O,8.260379495771783e-06
Nc1ccc(c(c1)N(=O)=O)N(=O)=O,4.677351412871981e-05
CCCCCCOc1ccc(cc1OC)C=O,1.1297959146727977e-05
COc1cc(OC)ccc1C=O,0.00012105981335504829
CC(=O)Nc1ccccc1O,0.00021827299118430012
Cc1ccc(c(c1)Cl)N,0.0002546830252585042
Cc1cc(C)c(cc1N(=O)=O)N(=O)=O,4.0457589169744285e-05
O=N(=O)c1cc(N(=O)=O)c(cc1C)O,1.3931568029453036e-05
CCOc1ccc(c(c1)N(=O)=O)N,0.0001425607593602188
CCCCCCCCCCC(=O)C,6.397348354826482e-06
Clc1cc(cc(c1)Cl)N(=O)=O,2.344228815319923e-05
Cc1cc(cc(c1)N(=O)=O)N(=O)=O,0.0001230268770812381
Nc1cc(cc(c1)N(=O)=O)N(=O)=O,0.00011694993910198711
O=N(=O)c1ccc(c(c1)C)N(=O)=O,7.1449632607551344e-06
N#Cc1cccc(c1)N(=O)=O,0.00040644332916521276
COC(=O)c1ccc(cc1)N(=O)=O,0.00013121998990192027
N#Cc1ccc(cc1)N(=O)=O,0.00016330519478943345
NC(=O)c1ccc(cc1)N(=O)=O,0.0007998342550070284
Nc1ccccc1,0.0008356030182312483
CC(=S)N,0.0035892193464500534
COP(=O)(OC=C(Cl)Cl)OC,1.5995580286146678e-05
O=NN(C)C,0.012676518658578455
O=N(=O)c1ccc(cc1)Oc1ccccc1,1.241652307592412e-05
O=CC=Cc1ccc(cc1)N(C)C,3.3651156937549084e-05
O=S(Cc1ccccc1)Cc1ccccc1,0.00034753616144320577
CC(=O)Nc1cccc(c1)O,0.007481695005111545
OCCN1CCOCC1,0.020892961308540396
ClCc1ccc(cc1)CCl,2.228435149270303e-07
Cc1ccc(o1)C,0.0007396052750582382
Nc1cc(Cl)cc(c1)Cl,2.39883291901949e-05
OC(=O)C[n+]1ccccc1,0.0009332543007969915
OCCCCl,0.008472274141405963
ClCCCCCCl,0.00017947336268325266
Clc1c(N(=O)=O)c(Cl)cc(c1N(=O)=O)Cl,8.184647881347903e-07
CCCCCCCBr,8.203515443298177e-06
CCCSSCCC,1.7418068733916126e-05
N#CCCCCCCC#N,0.003872576449216173
CNC(=O)Oc1cccc2c1cccc2,3.580964371026362e-05
BrC(C(=O)O)Br,0.000316956746304349
Oc1ccc2c(c1N=Nc1ccc(cc1)S(=O)(=O)O)cccc2,0.00047097732639695295
Clc1c(Cl)ccc(c1Cl)Cl,4.355118736855688e-06
Nc1ccc(c(c1Cl)Cl)Cl,1.8323144223712112e-05
O=Cc1cc(Cl)ccc1O,4.920395356814511e-06
Clc1cc(Cl)c(cc1N)Cl,9.977000638225525e-06
O=Cc1cc(ccc1Cl)N(=O)=O,2.1281390459827135e-05
Cc1cc(N(=O)=O)c(c(c1)N(=O)=O)N,6.591738952443213e-05
CCO,0.29241523778433354
O=C1c2ccccc2C(=O)c2c1c(Nc1ccccc1)cc(c2N)S(=O)(=O)O,2.8840315031266056e-05
CCCc1ccc(cc1)O,8.072350302488382e-05
Clc1cccc(c1)NC(=O)c1cccc(c1O)N(=O)=O,8.375292821268826e-07
CN1CCCC1c1cccnc1,7.379042301291015e-05
NC(=O)c1ccccc1O,0.000736207097494736
O=Cc1c(F)c(F)c(c(c1F)F)F,5.610479760324701e-06
Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],3.9902490236214205e-05
N#Cc1c(C)cccc1Cl,9.954054173515275e-05
CCCCCC=O,0.00017498466886246565
Oc1cccnc1Br,0.0026977394324449204
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.4859356422870059e-05
Oc1cccnc1Cl,0.0047973344863668915
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.967886289706843e-05
O=Cc1ccc(cc1)Oc1ccccc1,2.3334580622810045e-05
CC(O)C,0.16672472125510626
CC(=O)C,0.13963683610559377
CS(=O)C,0.4355118736855686
ClC(C(Cl)(Cl)Cl)(Cl)Cl,5.7279603098582925e-06
OC(=O)CS,0.0003258367010020087
O=CN(C)C,0.14421153515248689
ClC(C(=O)N)Cl,0.0018836490894898002
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,2.4888573182823955e-09
CCN(C(=O)C)CC,0.013031667784522994
C#CCN(CC#C)CC#C,0.0022542392121524305
CCCCCCC(N)C,4.0179081084894003e-05
O=N(=O)OCCOCCON(=O)=O,0.0025061092530321138
CCCCCCCCC(=O)C,3.090295432513592e-05
CCCCCOCCCCC,1.981527025805097e-05
Cc1cocn1,0.01671090614310708
Cc1ncc[nH]1,0.0034833731503601164
CCOC(CN(CC(OCC)OCC)C)OCC,0.0024099054286865957
[O-]S(=O)(=O)c1ccc[n+](c1)Cc1ccccc1,0.009660508789898131
O=Cc1cccc(c1)Oc1ccc(cc1)C(C)(C)C,1.4387985782558465e-06
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,5.164163692720711e-08
CC(=CC1C(C1(C)C)C(=O)OCc1ccc(cc1C)C)C,2.16271852372702e-07
CCC(=O)c1ccc(cc1)N,0.0009794899854086991
Cc1ccc(c(c1)O)N(=O)=O,0.0003069021988391158
O=C1C2CC3CC1CC(C2)C3,0.00040457589169744283
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,4.425883723626274e-10
O=N(=O)c1ccc(c(c1N)N(=O)=O)C,6.194410750767812e-05
CCCCCCC1CCC(=O)O1,0.00010568175092136585
COc1cc(OC)cc(c1C=O)O,1.4723125024327194e-05
CCC(=O)Nc1ccc(c(c1)Cl)Cl,3.9445730207527845e-05
CCCO,0.07568328950209743
CCCCO,0.025763211570025753
CCCCCO,0.006067363295885053
c1ccccc1,0.00031477483141013175
CC(Cl)(Cl)Cl,0.0003962780342554393
CCCC(C1(CC)C(=O)NC(=NC1=O)S)C,9.908319448927686e-05
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C,9.120108393559096e-07
Cc1c(NC=O)cccc1Cl,0.0002747894153102397
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,2.471724145016129e-08
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl,1.374041975012515e-05
NCCCN1CCN(CC1)CCCN,0.01548816618912481
C=CC(CCC=C(CCC=C(C)C)C)(O)C,6.426877173170194e-06
ClCCN1CCCC1,0.0008994975815300356
CCCCCCCCCCCN,1.224616199265049e-06
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.552701302661247e-05
Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C,2.3227367963571051e-07
CCCCC(C#C)O,1.5703628043335517e-05
CCN,0.005011872336272725
CC#N,0.03990249023621421
CC=O,0.0008394599865193973
O1CC1,0.0019054607179632462
ClC(=C)Cl,0.0013931568029453036
CC(=O)Cl,0.0005345643593969719
C[N+](C)(C)C,0.004216965034285823
CC(O)(C)C,0.08649679187756934
OCC(F)(F)F,0.001188502227437019
CC(=O)C(C)(C)C,0.0008689604292863019
OC(=O)C(Cl)(Cl)C,0.002027682719521282
COP(=S)(OC)S,0.00014859356422870074
ClC(C(Cl)(Cl)Cl)Cl,3.63078054770101e-05
OC(=O)C(Cl)(Cl)Cl,0.012274392311584071
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,9.616122783836638e-08
ClC(C=C)CCl,6.546361740672748e-05
CCCCN(C=O)CCCC,0.0005675446054085471
CC#CCO,0.0001442115351524868
CC(=CC=C(C)C)C,3.427677865464505e-05
NC12CC3CC(C2)CC(C1)C3,0.0001651961798229015
N#Cc1c(C)cc(nc1O)C,0.0010592537251772887
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,2.5644840365177163e-08
O=C1NC(=O)C(N1)(C)C,0.1288249551693134
C1=CC2C(C1)C1C=CC2C1,0.0003917418771077831
CCC(CC)(O)C,0.006576578373554205
CC(C#C)(CC)O,0.012416523075924113
COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC,3.784425847170935e-05
Fc1c(N)c(F)c(c(c1F)F)F,0.00020276827195212817
CC1=CCC2CC1C2(C)C,2.0464446367246737e-06
C#CC1(O)CCCCC1,0.0020606299132700004
CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC,2.037042077705719e-05
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,2.8119008303989396e-05
CC1=CC(=O)CC(C1)(C)C,0.0018323144223712112
C=CC(=C)C,0.0011142945335917303
OCC(C)C,0.02037042077705718
ClCC(Cl)C,0.0011803206356517297
NCC(N)C,0.015240527537972915
CCC(O)C,0.04954501908047903
CCC(=O)C,0.04446312674691086
CC(CN)O,0.03357376142429547
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,6.918309709189363e-07
ClCC(Cl)Cl,0.0006123503917247734
ClC=C(Cl)Cl,0.0003388441561392024
NC(=O)C=C,0.0017139573075084253
COC(=O)C,0.005382697825162881
ClC(C(Cl)Cl)Cl,0.00012133888504649774
CC(=O)C=CC1=C(C)CCCC1(C)C,2.648500138606701e-05
CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C,3.6307805477010103e-06
O=P(c1ccccc1)(c1ccccc1)c1ccccc1,0.00019275249131909367
O=Cc1cccc(c1)Oc1ccc(c(c1)Cl)Cl,1.122018454301963e-06
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,2.037042077705719e-05
CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,5.4450265284242086e-06
CCC(c1ccc(cc1)O)(C)C,1.5488166189124828e-05
CC1(N)CCC(CC1)C(N)(C)C,0.00038370724549227885
O=CC(Cc1ccc(cc1)C(C)(C)C)C,2.449063241844747e-05
COC(=O)C(=C)C,0.0031988951096913972
CN=C1C=CC(C=C1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C,1.193988104464273e-07
ClC(c1c(Cl)cccc1Cl)Cl,4.24619563946313e-06
COP(=O)(OC)O,0.0001428893958511102
OCCOC(=O)C=C,4.1304750199016105e-05
CCCCCC(C#C)O,3.2734069487883794e-06
CCCCCCCC(=O)C,0.00010690548792226578
ClC1CCCCC1Cl,0.00012022644346174131
c1cc2cccc3c2c(c1)CC3,1.0375284158180127e-05
Cc1c[nH]c2c1cccc2,6.745280276979216e-05
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,1.415793779957081e-08
Oc1ccc(cc1)Oc1ccccc1,2.6424087573219448e-05
CCNc1nc(NC(C)C)nc(n1)SC,4.1975898399100776e-05
O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1,2.5118864315095823e-07
CCOC(=O)c1ccccc1C(=O)OCC,7.65596606911257e-05
CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C,3.235936569296281e-06
CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.295364267648873e-06
O=CC=C1N(C)c2c(C1(C)C)cccc2,1.9453600816226613e-05
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,5.970352865838366e-06
O=N(=O)c1cccc2c1cccc2,5.199959965335162e-05
c1ccc2c(c1)[nH]c1c2cccc1,5.105049999754065e-06
CC(=C)C(=O)OCCO,0.001745822152920504
COP(=O)OC,0.002046444636724674
O=C(c1ccccc1O)Nc1ccccc1,1.8535316234148105e-05
Clc1c(Cl)cccc1Cl,1.2882495516931348e-05
ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl,3.8370724549227845e-07
OC1COC(C(C1O)O)O,0.251188643150958
CCOC(=O)C(C(C(=O)OCC)O)O,0.0031550046233746274
Brc1cscc1,3.793149849736817e-05
O=Cc1ccc(cc1Cl)Cl,1.0280162981264725e-05
Clc1cc(Cl)c(c(c1)Cl)O,3.169567463043493e-05
NC(=O)c1ccccc1N,0.002904022654464451
O=N(=O)c1ccccc1C,0.00027039583641088433
O=N(=O)c1ccccc1Cl,0.0001857804455091699
O=N(=O)c1ccccc1O,0.0011508003889444357
CCC(c1cc(cc(c1O)N(=O)=O)N(=O)=O)C,5.807644175213124e-07
c1ccc(cc1)SSc1ccccc1,5.035006087879048e-07
CCOC(=O)c1cccc(c1)N,0.0003006076302628232
Clc1ccc(c(c1Cl)N)Cl,1.8620871366628657e-05
Cc1ccc(c(c1)N(=O)=O)N,0.00016255487557504834
Cc1ccc(c(c1)O)C(C)C,2.1281390459827135e-05
O=Cc1ccccc1Cl,1.778279410038923e-05
O=Cc1ccccc1O,1.883649089489802e-05
Cc1cccc2c1cccc2,6.324118513762196e-05
Clc1cccc2c1cccc2,1.415793779957081e-05
Oc1cccc2c1cccc2,2.8973435877013213e-05
Oc1ccccc1c1ccccc1,3.11171633710602e-05
O=Cc1cc(Br)cc(c1O)Br,3.0338911841942717e-06
OCCOc1ccc(cc1)C(CC(C)(C)C)(C)C,2.147830474130533e-05
c1ccc2c(c1)cccc2,4.7643098680541567e-05
c1ccc2c(c1)nccc2,0.00035645113342624426
COc1ccccc1N(=O)=O,0.0012473835142429433
CCN(C1CCCCC1)CC,0.0001377209468893946
CCN(c1ccccc1)CC,0.00010990058394325208
OCCN(c1cccc(c1)C)CC,0.0002951209226666387
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,7.816278045883293e-06
c1ccc(cc1)c1ccccc1,1.5523870099580815e-05
Oc1ccc(cc1)c1ccccc1,3.63078054770101e-05
OC(C(F)(F)F)C(F)(F)F,0.001452111617587742
C=CCC(C=C)O,0.00038815036599064824
OCCC#C,0.0005152286445817567
CCOC(=O)c1ccccc1,5.662392890382534e-05
O=C(c1ccccc1)CC(=O)C,6.776415076106757e-06
CC(=O)c1cccn1C,0.0012735030810166615
Clc1cc(Cl)c(c(c1Cl)O)Cl,4.487453899331323e-06
ClCC(=O)c1ccc(cc1)Cl,6.194410750767812e-05
c1ccc(cc1)c1ccncc1,0.00010375284158180127
CCOC(=O)c1ccc(cc1)N,0.00021627185237270202
O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2,2.7478941531023973e-05
ON=Cc1ccccc1O,2.355049283896009e-05
OC(=O)COc1ccc(cc1Cl)Cl,0.0014487718535447617
OC(=O)CCCOc1ccc(cc1C)Cl,5.4701596289397216e-05
OC(=O)CCCOc1ccc(cc1Cl)Cl,7.227698036021702e-05
CCP(=S)(Sc1ccccc1)OCC,4.425883723626265e-06
O=S(c1ccccc1)c1ccccc1,0.000431519076827765
O=Cc1ccc(cc1O)O,9.484184633008979e-05
c1ccc2c(c1)scn2,0.0004731512589614803
Cc1ccccc1C,0.0001545254439538414
Cc1ccccc1O,0.00012676518658578462
Cc1ccccc1Cl,5.888436553555884e-05
Clc1ccccc1Cl,6.397348354826482e-05
Nc1ccccc1Cl,4.4360864393143274e-05
Cc1ccccc1F,0.00017660378206861639
Cc1ccccc1N,0.0007585775750291835
Oc1ccccc1Cl,0.00010115794542598982
Cc1ccc(c(c1)C)C,6.426877173170194e-05
Oc1ccc(c(c1)C)C,0.00012022644346174131
Clc1ccc(c(c1)Cl)C,2.8840315031266056e-05
Cc1ccc(c(c1)Cl)Cl,1.8071741260109257e-05
Nc1ccc(c(c1)Cl)Cl,4.6558609352295914e-05
Nc1ccc(c(c1)N)C,0.011614486138403426
Clc1ccc(c(c1)N)Cl,1.0256519262514078e-05
Clc1cc(Cl)c(cc1Cl)Cl,1.5310874616820288e-06
Clc1cc(Cl)c(cc1O)Cl,6.426877173170194e-06
c1ccc(cc1)c1ccc(o1)c1ccccc1,2.2698648518838212e-07
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.00020044720273651613
C=CCOC(=O)C(=C)C,7.85235634610071e-06
O1CC1c1ccccc1,8.912509381337459e-05
OCC(CBr)Br,0.0003258367010020087
CC(C=O)CC,0.00011561122421920993
ClCC(CCl)Cl,0.0003908408957924021
CCC(=O)CC,0.01786487574852051
CC(=NO)CC,0.009682778562612496
OCCN(C(C)C)C(C)C,0.001383566378971781
O=N(=O)c1ccc(c(c1)N(=O)=O)N,8.241381150130029e-05
Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl,1.1508003889444356e-06
C=CCc1ccc(c(c1)OC)O,0.00014621771744567183
O=Cc1ccco1,0.00021877616239495518
O=Cc1cccs1,0.0003467368504525317
Nc1cccc(c1)C(F)(F)F,0.000170215850839495
CC(c1ccc(cc1)O)(C)C,3.443499307633384e-05
CC(c1ccccc1)C,5.260172663907063e-05
CC(=O)c1ccccc1,0.0013489628825916532
ClC(=O)c1ccccc1,0.00024266100950824144
O=N(=O)c1ccccc1,0.0009506047936562819
COc1c(N(=O)=O)c(C=O)cc(c1O)Br,0.00026607250597988083
Nc1cccc(c1)C(=O)C,0.002818382931264455
Cc1cccc(c1)N(=O)=O,0.00021877616239495518
O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,4.977370849789361e-06
O=N(=O)c1ccc(c(c1)C)N,0.0005727960309858292
O=N(=O)c1ccc(c(c1)N)C,0.00045185594437492215
O=Cc1cccc(c1)N(=O)=O,3.8370724549227846e-05
O=N(=O)c1cccc(c1)N(=O)=O,5.767664633922509e-05
CC1=CC=C(CC1)C(C)C,2.3014418174085088e-05
Cc1ccc(cc1)N(C)C,0.00038459178204535354
Cc1ccc(cc1)N(=O)=O,0.00036224299841669874
CC(COC(=O)C=C)O,2.5703957827688645e-05
CC(=O)O,0.0021827299118430013
CCOC(=O)C=CC(=O)OCC,5.223961889991198e-05
CC1CCC(C(C1)O)C(C)C,0.00012050359403717974
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.00044668359215096305
CCOC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)Cl)C,1.7823787674480908e-06
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.2133888504649761e-09
CC(C(Cl)(Cl)Cl)(O)C,0.0007413102413009177
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,2.0749135174549108e-07
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.689775985701505e-09
BrC1C(=O)C2(C(C1CC2)(C)C)C,0.00029580124665515463
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,8.072350302488383e-07
OCCC=CCC,0.003206269324505464
C[N+](c1ccccc1)(C)C,0.0009616122783836649
c12c(cc(Cl)cc1)OC(=O)N2CSP(=S)(OCC)OCC,5.780960474057175e-07
C1(=O)C=CSN1CCCCCCCC,6.561452663029057e-07
C1(=O)C(Br)=C(C)NC(=O)N1C(C)CC,0.0007046930689671467
C12C(=O)c3c(C(=O)C=1SC(C#N)=C(C#N)S2)cccc3,5.571857489319304e-07
C1(=O)N(C2CCCCC2)C(=O)N(C)C(N(C)C)=N1,0.0010864256236170656
C1(=O)c2c(cccc2)OC(c2ccccc2)=C1,1.5739828644662198e-05
CN1c2ncn(C)c2C(=O)N(C)C1=O,0.000778036551039804
c1(C2C(=O)C(c3cc(C(F)(F)F)ccc3)=CN(C)C=2)ccccc1,9.120108393559096e-05
C1(O)c2c(cccc2)OC(=O)C=1CC1C(=O)Oc2c(C=1O)cccc2,1.520547529732497e-05
C1(=O)c2c(cccc2)N=NN1CSP(=S)(OC)OC,4.819477976251271e-06
C1(=O)C(Cl)=C(SCc2ccc(C(C)(C)C)cc2)C=NN1C(C)(C)C,6.295061828571968e-09