path: root/regression/daphnia_magna.csv

SMILES,LC50_mol/L
BrC(Br)Br,0.00018197008586099826
BrC=C(Br)Br,4.677351412871981e-05
Brc1ccc(c(c1)Br)Oc1cc(Br)c(cc1Br)Br,9.571940712948441e-08
Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br,1.892343618644976e-07
Brc1ccc(cc1)Oc1ccccc1,1.0495424286523221e-06
C/C=C(\C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)C(=O)OC)/C,8.629785477669702e-07
C/C=C/c1ccc(cc1)OC,4.6025657358135626e-08
C1=CC2C(C1)C1C=CC2C1,7.943282347242822e-05
C1CCC=CC1,0.00011455129414455361
C1CCCC1,0.00015523870099580817
C1CCCCC1,4.5708818961487516e-05
C1CCCNC1,0.0001174897554939529
C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C,4.255984131337426e-08
C=CC#N,0.00016595869074375615
C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3,7.726805850957021e-05
C=Cc1ccccc1,0.00029308932452503213
CBr,2.3334580622810045e-05
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,2.027682719521284e-08
CC(=O)C,0.21232444620002192
CC(=O)CC(=O)C,0.00047533522594280533
CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3,0.0011091748152624009
CC(=O)Nc1ccc(cc1)O,6.081350012787176e-05
CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C,0.002552701302661247
CC(C1OCC=CCO1)C,0.0053456435939697195
CC(CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCCCCCCCCCC(C)C)C,1.096478196143185e-06
CC(CCCCCCCCCCNCCCCCCCCCCC(C)C)C,2.904022654464451e-07
CC(CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C,7.943282347242822e-08
CC(CCC(C(C1CCC2(C1(C)CCC1C2=CC(=O)C2C1(C)CC(O)C(C2)O)O)(O)C)O)C,3.7670379898390854e-07
CC(Cc1ccc(cc1)C(C(=O)O)C)C,4.415704473533121e-05
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.9010782799232996e-06
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,7.906786279998245e-06
CC(Cl)(Cl)Cl,0.00019142559250210858
CC(Cl)(Cl)F,0.0002648500138606701
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,3.483373150360116e-07
CC(NC(C)C)C,0.004446312674691089
CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C,0.0011015393095414145
CC(c1cc(/N=N/c2ccc(cc2)S(=O)(=O)c2ccc(cc2)/N=N/c2cc(C(C)C)c(cc2C)O)c(cc1O)C)C,3.6307805477010103e-06
CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C,1.452111617587742e-05
CC(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3867558288718896e-07
CC(c1ccc(cc1)O)(CC(C)(C)C)C,4.3651583224016567e-07
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,5.000345349769783e-05
CC(c1ccccc1)C,0.0001690440931643265
CCc1ccccc1N,6.622165037017616e-05
CC1=CC(=O)CC(C1)(C)C,0.0008689604292863019
CC1=CC=C(CC1)C(C)C,1.3583134465871541e-05
CC1=CCC(CC1)C(=C)C,4.2364296604954095e-06
CC1=CCC2CC1C2(C)C,0.0003006076302628232
CC=O,0.28183829312644537
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.931968317016922e-05
CCC(=O)O,0.0006760829753919819
CCC(C(CO)C)O,0.06025595860743578
CCC(Cl)Cl,0.0002338837238659356
CCC(Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-])CC,0.00018836490894898002
CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C,1.0e-06
CCC(c1ccccc1OC(=O)NC)C,4.78630092322638e-07
CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,0.006295061828571974
CCC=O,0.0015310874616820303
CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O,0.0001517050367459337
CCCC(=O)O,0.0006918309709189362
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.9054607179632484e-05
CCCC1OC2C(O1)(C(=O)CO)C1(C(C2)C2CCC3=CC(=O)C=CC3(C2C(C1)O)C)C,4.645152752227492e-05
CCCCC,0.00013489628825916533
CCCCC(=O)O,0.0004385306977749856
CCCCC(C(=O)O)CC,0.0008317637711026709
CCCCC(CO)CC,0.0007673614893618186
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,1.7823787674480908e-06
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,2.818382931264455e-05
CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC,4.1399967481973044e-07
CCCCCC,4.5708818961487516e-05
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.4125375446227555e-05
CCCCCCCCCc1ccc(cc1)O,8.629785477669702e-07
CCCCCCCCc1ccc(cc1)O,4.3651583224016567e-07
CCCCCCCCn1sccc1=O,8.433347577642757e-07
CCCCCCCO,0.0005942921586155727
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)C2C(C(C(O2)C)O)O,0.002365919697485759
CCCCN(C(=O)SCCC)CC,3.357376142429545e-05
CCCCN=C=S,3.723917062545683e-06
CCCCNC(=O)OCC#CI,1.4190575216890925e-07
CCCCNC(=S)N,0.0001412537544622754
CCCCOC(=O)c1ccccc1C(=O)OCCCC,1.3243415351946644e-05
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,6.456542290346549e-06
CCCCOCCCC,0.00019952623149688788
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,5.116818355403073e-06
CCCCOP(=O)(Oc1ccccc1)OCCCC,9.078205301781861e-07
CCCCc1ccccc1,2.831391995799379e-06
CCCN(C(=O)SCC)CCC,2.466039337234341e-05
CCCN(C(=S)SSC(=S)N(CCC)CCC)CCC,6.486344335482388e-07
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,5.754399373371567e-07
CCCO,0.11614486138403426
CCCOC(=O)NCCCN(C)C,0.0005623413251903491
CCCS,7.906786279998245e-07
CCCSP(=O)(SCCC)OCC,2.6363313858253816e-07
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,9.036494737223023e-08
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,7.244359600749891e-10
CCN=C=S,4.920395356814511e-06
CCNC(=S)NCC,0.001452111617587742
CCNC(=S)Nc1ccccc1,0.0004456562483975033
CCNc1nc(NCC)nc(n1)Cl,0.00046665938031428865
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,3.5727283815192885e-07
CCO,0.2570395782768864
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,9.332543007969906e-06
CCOC(=O)CC,0.0014893610777109154
CCOC(=O)CC(=O)OCC,0.0012618275345906706
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,4.477133041763623e-09
CCOC(=O)c1ccccc1C(=O)OCC,0.0002494594726942954
CCOC(=O)c1ocnc1C,0.0021478304741305333
CCOCC,0.018620871366628676
CCOP(=O)(Oc1ccc(cc1)[N+](=O)[O-])OCC,7.227698036021703e-10
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,3.6140986263961314e-07
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.7289777828080406e-09
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,7.0794578438413736e-09
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.415793779957081e-09
CCOP(=S)(SCSC(C)(C)C)OCC,6.2086903423006245e-09
CCOc1cc(ccc1C(=O)OC)NC(=O)C,0.0008472274141405964
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,9.204495717531723e-06
CCP(=S)(Sc1ccccc1)OCC,3.288516308759833e-08
CCS,2.7415741719278807e-06
CCSC(=O)N1CCCCCC1,3.655947916131247e-05
CCSCSP(=S)(OCC)OCC,7.447319739059889e-08
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O,0.0005284452517751802
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(CN(C(C(C1(C)O)O)C)C)C)(C)O,0.0001603245390690042
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(C(O2)C)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)OC,2.5003453616964294e-05
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,4.931738039549354e-05
CCc1ccc(cc1)N,7.413102413009177e-07
CCc1ccc(nc1)C,0.0003303695410368149
CCc1nc(N)nc(c1c1ccc(cc1)Cl)N,2.3334580622810045e-05
CCN1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12,0.00036982817978026625
CN(C(=O)N(C)C)C,0.025061092530321138
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,9.18332596483581e-08
CN(C(=S)N(C)C)C,0.005861381645140285
CN(C(=S)N)C,0.00040550853544838394
CN(C(=S)SC(=S)N(C)C)C,1.3867558288718896e-05
CN(C(=S)SSC(=S)N(C)C)C,8.729713683881113e-07
CN(C(CSC(=O)N)CSC(=O)N)C,4.187935651179183e-08
CN(P(=O)(N(C)C)N(C)C)C,0.03715352290971726
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)c(Cl)ccc2O)O)O)C,0.0002673006408663312
CN(C1C(=C(C(=O)N)C(=O)C2(C1CC1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C,3.715352290971728e-07
CN(c1ccccc1)C,4.120975190973304e-05
CN(c1ccccc1)C(=S)N,0.0005035006087879048
CN/C(=C/[N+](=O)[O-])/NCCSCc1ccc(o1)CN(C)C,0.0020653801558105293
CN1CCCC1c1cccnc1,1.8492686189780796e-05
CC1COc2c(N3CCN(C)CC3)c(F)cc3C(=O)C(=CN1c23)C(O)=O,0.00021183611352485022
CN1CN(C)CSC1=S,3.3884415613920275e-06
CNC(=O)/C=C(/OP(=O)(OC)OC)\C,1.7378008287493763e-06
CNC(=O)CSP(=S)(OC)OC,7.413102413009177e-06
CNC(=O)O/N=C(/C(=O)N(C)C)\SC,7.585775750291836e-06
CNC(=O)O/N=C/C(S(=O)(=O)C)(C)C,1.2589254117941661e-06
CNC(=O)O/N=C/C(SC)(C)C,2.8119008303989394e-06
CNC(=O)Oc1cccc2c1OC(C2)(C)C,3.019951720402019e-07
CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.309181922999407e-07
CNC(=O)Oc1cccc2c1cccc2,1.1428783347897713e-06
CNC(=S)N,0.00010495424286523221
CNC(=S)N(C)C,0.006486344335482381
CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2,0.0009817479430199844
CNc1ccccc1,1.6218100973589298e-06
CO,0.10256519262514076
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,1.8113400926196026e-06
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.7538805018417602e-07
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.677351412871981e-05
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,2.228435149270303e-05
COC(=O)c1ccccc1C(=O)OC,0.00016982436524617443
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,3.3496543915782793e-06
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.0002910717118066605
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,4.58141886714533e-05
COCC(O)C,0.2570395782768864
COCC(OC(=O)C)C,0.0030831879502493534
COCC(OCC(O)C)C,0.012941958414499863
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.999861869632745e-08
COP(=O)(NC(=O)C)SC,7.816278045883292e-05
COP(=O)(SC)N,2.409905428686593e-07
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.133044913146575e-08
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,4.56036915951296e-08
COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,1.3867558288718896e-08
COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,9.727472237769661e-08
COc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,6.668067692136218e-07
COc1c(O)cc(c(c1Cl)Cl)Cl,2.9716660317380253e-06
COc1c([N+](=O)[O-])c(C)c(cc1C(C)(C)C)[N+](=O)[O-],2.312064790175594e-06
COc1cc(Cl)c(c(c1O)Cl)Cl,4.24619563946313e-06
COc1ccc(cc1)N,2.685344445658509e-06
COc1ccc(cc1Cl)NC(=O)N(C)C,0.0006998419960022738
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C,0.0002546830252585042
COc1cccc(c1)N,2.280342072000416e-06
COc1cccc(c1)O,0.0003311311214825911
COc1ccccc1,0.00036982817978026625
COc1ccccc1N,9.749896377173867e-05
COc1ccccc1O,0.00020892961308540387
COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O,7.379042301291015e-06
CSc1ccc(cc1C)OP(=S)(OC)OC,1.6218100973589298e-07
CSc1nc(NC2CC2)nc(n1)NC(C)(C)C,3.273406948788379e-05
CSc1nc(nc(n1)N)NC(C)(C)C,5.1522864458175614e-05
Cc1cc(C)c(cc1C)C,3.548133892335753e-06
Cc1ccc(c(c1)C)C,2.951209226666384e-05
Cc1ccc(c(c1)C)O,1.7179083871575893e-05
Cc1ccc(cc1)C,0.0002992264636608189
Cc1ccc(cc1)C(=O)c1cc(O)c(c(c1)[N+](=O)[O-])O,7.244359600749906e-05
Cc1ccc(cc1)C(C)C,4.819477976251272e-05
Cc1ccc(cc1)Cl,1.166809617060963e-05
Cc1ccc(cc1)O,0.00019498445997580456
Cc1ccc2c(c1)ccc(n2)C,0.00024099054286865954
Cc1ccc2c(c1)cccc2,1.0471285480508985e-05
Cc1ccc2c(c1)ccs2,9.440608762859227e-05
Cc1cccc(c1)C,0.0002223309890651403
Cc1cccc(c1)N,6.792036326171843e-06
Cc1cccc(c1)O,0.00017378008287493763
Cc1cccc(c1)[N+](=O)[O-],9.120108393559096e-05
Cc1cccc2c1cccc2,9.977000638225525e-06
Cc1ccccc1C,0.00016180800376430662
Cc1ccccc1O,0.00013708817661648538
CC1=CN(C(=O)NC1=O)C2C=CC(O2)CO,0.004375221051582521
Cc1csc2c1cccc2,1.7538805018417602e-05
ClC(=C(Cl)Cl)Cl,9.954054173515275e-05
ClC(=C)Cl,0.0005248074602497728
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,8.570378452303692e-09
ClC(=O)C(C)(C)C,0.002654605561975539
ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.1830415557251658e-05
ClC(C(Cl)(Cl)Cl)Cl,6.516283940608428e-05
ClC(C(Cl)Cl)Cl,0.0003467368504525317
ClC(C(F)(F)F)Cl,0.00011117317272815909
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,5.3579665751334064e-09
ClC(Cl)(Cl)Cl,0.00022750974307720717
ClC(Cl)Cl,0.0005571857489319299
ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl,1.9054607179632483e-07
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.1045595881283557e-07
ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl,5.011872336272725e-06
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.165950018614822e-07
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,1.671090614310707e-07
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.382319469358689e-07
ClC=C(Cl)Cl,0.0003273406948788383
ClC=CCl,0.0022803420720004185
ClCC(CCl)Cl,0.00022130947096056386
ClCC(Cl)(Cl)Cl,0.00014387985782558451
ClCC(Cl)C,0.0004581418867145335
ClCC1CO1,0.000258821291515309
ClCC=CCl,4.7643098680541567e-05
ClCCCl,0.003235936569296281
ClCCOCOCCCl,0.0011561122421920992
ClCCP(=O)(O)O,0.0009036494737223014
Clc1c(Cl)ccc(c1Cl)Cl,2.5118864315095823e-06
Clc1c(Cl)cccc1Cl,1.778279410038923e-05
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.754228703338169e-06
Clc1c(c2ccccc2)c(Cl)c(c(c1Cl)Cl)Cl,2.4547089156850285e-08
Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl,1.6595869074375631e-09
Clc1cc(C)c(c(c1)Cl)O,2.3334580622810043e-06
Clc1cc(Cl)c(c(c1)Cl)Cl,1.3365955165464433e-05
Clc1cc(Cl)c(c(c1)Cl)O,3.1988951096913973e-05
Clc1cc(Cl)c(c(c1Cl)Cl)Cl,2.1183611352485e-05
Clc1cc(Cl)c(cc1N)Cl,1.7338039977541374e-05
Clc1cc(Cl)c(cc1O)Cl,1.3677288255958495e-05
Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl,3.6307805477010177e-09
Clc1cc(Cl)c(cc1c1ccccc1)Cl,2.2908676527677747e-06
Clc1cc(Cl)cc(c1Oc1ccc(cc1)[N+](=O)[O-])Cl,1.3243415351946642e-06
Clc1cc(cc(c1)Cl)[N+](=O)[O-],3.681289736425313e-05
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,5.533501092157371e-05
Clc1ccc(c(c1)C)O,2.037042077705719e-06
Clc1ccc(c(c1)Cl)C,3.801893963205613e-06
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.936421963946607e-05
Clc1ccc(c(c1)Cl)Cl,1.4791083881682072e-05
Clc1ccc(c(c1)Cl)N,3.7153522909717276e-06
Clc1ccc(c(c1)Cl)O,1.5958791472367336e-05
Clc1ccc(c(c1)Cl)[N+](=O)[O-],2.187761623949552e-05
Clc1ccc(c(c1)Cl)c1ccc(cc1Cl)Cl,1.025651926251408e-07
Clc1ccc(c(c1)N)Cl,1.8113400926196025e-05
Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl,7.78036551039804e-07
Clc1ccc(c(c1)[N+](=O)[O-])C,5.395106225151279e-05
Clc1ccc(cc1)/C=N/N/C(=N/N=C/c1ccc(cc1)Cl)/N,2.2387211385683377e-07
Clc1ccc(cc1)Cl,7.277798045368242e-05
Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,1.018591388054117e-05
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.9453600816226613e-05
Clc1ccc(cc1)[N+](=O)[O-],4.897788193684466e-05
Clc1ccc(cc1)c1ccc(cc1Cl)Cl,6.180164001384164e-07
Clc1ccc(cc1)c1ccccc1,2.3659196974857563e-06
Clc1ccc(cc1Cl)c1ccc(c(c1)Cl)Cl,6.918309709189363e-09
Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl,1.0232929922807536e-07
Clc1ccc2c(c1)C(=NCc1n2c(C)nc1)c1ccccc1F,6.137620051647946e-07
Clc1ccc2c(c1)cccc2,3.162277660168379e-06
Clc1cccc(c1)Cl,4.965923214503358e-05
Clc1cccc(c1)[N+](=O)[O-],0.0001445439770745928
Clc1cccc(c1)c1ccccc1,2.28559880337543e-06
Clc1cccc2c1cccc2,9.79489985408698e-06
Clc1ccccc1,0.00012078138351067798
Clc1ccccc1Cl,1.6330519478943346e-05
CN1C2=C(C(=O)N(C1=O)C)NC=N2,0.0026791683248190315
CN1C=C(c2ccccc2)C(=O)C(=C1)c1cccc(c1)C(F)(F)F,1.2589254117941661e-05
CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.0009375620069258802
FCC(F)(F)F,0.009594006315159337
C1=C(C(=O)NC(=O)N1)F,0.00019230917289101576
OC(=O)C1=CN(C2CC2)c2cc(N3CCNCC3)c(F)cc2C1=O,0.00018113400926196026
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,2.6363313858253814e-05
Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2,1.761976046411631e-06
CC1=C(CCN2CCC(CC2)c2noc3cc(F)ccc23)C(=O)N2CCCCC2=N1,1.4621771744567184e-05
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,2.618183008218981e-09
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.09893988362352e-09
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1350108156723143e-10
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,8.64967918775692e-10
N#CN/C(=N\C)/NCCSCc1[nH]cnc1C,0.0029308932452503213
N#CSCC(=O)OC1CC2C(C1(C)CC2)(C)C,3.3496543915782793e-07
N#CSCSC#N,5.6104797603247e-07
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,7.362070974947376e-10
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,8.974287945007473e-11
N#Cc1ccc2c(c1)COC2(CCCN(C)C)c1ccc(cc1)F,1.2022644346174132e-05
N#Cc1ncccn1,0.0004570881896148752
NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N,0.0011803206356517297
NC(=O)C=C,0.002243881923782766
NC(=O)CC(C(=O)NC(C(CN1CC2CCCCC2CC1C(=O)NC(C)(C)C)O)Cc1ccccc1)NC(=O)c1ccc2c(n1)cccc2,5.3703179637025325e-05
NC(=O)N1c2ccccc2C=Cc2c1cccc2,5.8344510427374476e-05
NC(=O)c1c(Cl)cccc1Cl,0.004487453899331323
NC(=S)N,0.00013061708881318418
NC(=S)Nc1ccccc1,0.0003341950400261143
NCC=C,0.000736207097494736
NCCN,0.0004385306977749856
NNC(=O)c1ccncc1,0.00016788040181225607
Nc1cc(Cl)cc(c1)Cl,6.9183097091893625e-06
Nc1ccc(c(c1Cl)Cl)Cl,3.7153522909717276e-06
Nc1ccc(cc1)Cl,3.899419866765436e-07
Nc1cccc(c1)N,5.4575786109127105e-05
Nc1ccccc1,4.255984131337426e-06
C1CC(OC1CO)N2C=CC(=NC2=O)N,0.008472274141405963
Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N,3.9445730207527845e-05
O1CC1,0.004655860935229591
O1CC1c1ccccc1,9.594006315159336e-05
O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-],5.000345349769783e-06
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,7.726805850957022e-09
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.57761126969935e-08
O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl,3.326595532940047e-08
O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,4.0364539296760486e-07
O=C1C=C(C)C(=O)C(=C1C)C,9.977000638225525e-06
O=C1C=C(C)C(=O)c2c1cccc2,2.85101826750391e-06
O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C,5.636376558259549e-05
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C,6.760829753919819e-06
O=C1CNC(=S)N1,0.000170215850839495
O=C1NC(=O)N(C1)/N=C/c1ccc(o1)[N+](=O)[O-],0.00031045595881283556
O=C1NCCN1,0.06486344335482384
O=C1OCC(=C1)C1CCC2(C1(C)CCC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,0.00013061708881318418
O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O,2.7164392688390837e-05
O=CCCCC=O,0.0001629296032639723
O=CN(C)C,0.19769696401118608
O=Cc1ccc(c(c1O)O)O,0.00021428906011200583
O=Cc1ccccc1,0.00010568175092136585
O=N(=O)c1ccccc1O,9.46237161365793e-05
O=NN(c1ccccc1)c1ccccc1,3.953666200681283e-05
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,3.076096814740711e-06
O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F,5.9566214352901096e-05
O=S1(=O)C=Cc2c1cccc2,8.472274141405963e-05
O=S1(=O)c2ccccc2c2c1cccc2,2.691534803926914e-05
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,8.413951416451948e-07
O=C1NC(=S)NC=C1,6.011737374832779e-05
O=C1Oc2ccccc2C=C1,9.289663867799363e-05
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,0.0006025595860743575
O=S1c2ccccc2-c2ccccc12,9.977000638225525e-05
OC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C,3.1550046233746243e-05
OC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C,0.00025176769277588545
OC(=O)C1(C)CCCC2(C1CCc1c2ccc(c1)C(C)C)C,2.754228703338169e-05
OC(=O)CN(CC(=O)O)CC(=O)O,0.0018365383433483456
OC(=O)COc1ccc(cc1C)Cl,0.0008974287945007481
OC(=O)COc1ccc(cc1Cl)Cl,0.00016481623915255085
OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,6.501296903430902e-05
OC(=O)c1ccccc1O,0.0008550667128846832
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.00022698648518838213
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,9.772372209558111e-05
OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C,0.00012105981335504829
OC(COc1ccc(cc1)CC(=O)N)CNC(C)C,0.00012531411749414155
OC(COc1cccc2c1CC(O)C(C2)O)CNC(C)(C)C,0.0005284452517751802
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,4.954501908047905e-05
OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2C=C(C2=CC(=O)C=CC12C)Cl,0.00010939563662720942
OCC(C)C,0.01513561248436208
OCC(Cl)(Cl)Cl,0.0009954054173515275
OCCNCCO,0.0011040786199020736
OCCO,0.7550922276654339
OCCOCC,0.08511380382023763
OCCOCCOCC,0.029512092266663854
OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC,0.0008375292821268827
OCC(C(c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl,0.0009440608762859235
OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CO)C(C(C1N)O)O)N,0.0008165823713585923
OC1CC(=CC(C1O)O)C(=O)O,0.0006652731562017413
OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C1(O)CCC2C(C(CCC(O)(C)C)O)(O)C)C,5.116818355403073e-06
Oc1ccc(c(c1)C)Cl,1.406047524129913e-05
Oc1ccc(cc1)Br,3.435579478998743e-05
Oc1ccc(cc1)Cl,3.749730022454834e-05
Oc1ccc(cc1)[N+](=O)[O-],9.638290236239706e-05
Oc1ccc(cc1)c1ccccc1,2.147830474130533e-05
Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C,1.091440336448757e-05
Oc1ccc2c(c1)cccc2,2.4547089156850286e-05
Oc1ccccc1,0.0001412537544622754
Oc1ccccc1Cl,5.780960474057175e-05
Oc1ccccc1c1ccccc1,4.168693834703355e-06
S=C1NCCN1,0.0002576321157002576
S=C=NC(=O)c1ccccc1,1.16949939101987e-05
S=C=NCCc1ccccc1,7.961593504173183e-07
S=C=NCc1ccccc1,2.8840315031266057e-07
S=C=Nc1ccc(cc1)N=C=S,3.9902490236214203e-07
S=C=Nc1ccccc1,7.396052750582374e-07
S=C=S,2.754228703338169e-05
S=P(N1CC1)(N1CC1)N1CC1,0.0028840315031266055
SC1=Nc2ccccc2S1,3.2062693245054676e-05
SCC(C(CS)O)O,0.00017458221529205039
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,6.792036326171844e-05
[O-][N+](=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-],0.0001412537544622754
[O-][N+](=O)OCCOCCO[N+](=O)[O-],0.0004581418867145335
[O-][N+](=O)c1c(C)cccc1[N+](=O)[O-],3.6224299841669876e-06
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.0007277798045368242
[O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O,1.62181009735893e-05
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,4.07380277804113e-05
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O,0.0003715352290971724
[O-][N+](=O)c1ccc(c(c1)C)C,0.00010519618738232224
[O-][N+](=O)c1ccc(c(c1)Cl)N,3.2433961734934935e-05
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C,0.00019142559250210858
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])Cl,3.962780342554394e-06
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O,2.477422057633286e-05
[O-][N+](=O)c1cccc(c1)[N+](=O)[O-],0.0002564484036517716
[O-][N+](=O)c1cccc(c1C)C,2.7669416454115126e-05
[O-][N+](=O)c1cccc(c1C)Cl,2.449063241844747e-05
[O-][N+](=O)c1cccc(c1Cl)Cl,2.39883291901949e-05
[O-][N+](=O)c1ccccc1,0.00024266100950824144
[O-][N+](=O)c1ccccc1C,7.244359600749906e-05
c1cc2cccc3c2c(c1)CC3,0.00026607250597988083
c1cc[n+]2c(c1)c1cccc[n+]1CC2,9.772372209558111e-06
c1ccc(cc1)Oc1ccccc1,3.689775985701505e-06
c1ccc(cc1)c1ccccc1,1.2331048332289096e-05
c1ccc2c(c1)[nH]c1c2cccc1,1.9952623149688786e-05
c1ccc2c(c1)[nH]cc2,8.531001140175895e-06
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3,9.908319448927686e-07
c1ccc2c(c1)c1cccc3c1c2ccc3,5.236004365857506e-07
c1ccc2c(c1)c1ccccc1cc2,3.9264493539960015e-06
c1ccc2c(c1)cc1c(c2)cccc1,1.9952623149688787e-07
c1ccc2c(c1)ccc1c2c2ccccc2o1,1.8323144223712112e-05
c1ccc2c(c1)ccc1c2c2ccccc2s1,9.397233105646375e-07
c1ccc2c(c1)cccc2,7.128530301265191e-05
c1ccc2c(c1)cncc2,0.00019453600816226634
c1ccc2c(c1)nc1c(c2)cccc1,1.4092887984218749e-05
c1ccc2c(c1)nccc2,0.0002951209226666387
c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2,0.00024043628000069322
c1ccc2c(c1)sc1c2cccc1,2.529297996446142e-06
c1ccc2c(c1)scc2,0.0004395416154378243
c1cccnc1,0.015310874616820304
c1cccs1,0.003793149849736821
c1coc(c1)CNc1ncnc2c1[nH]cn2,8.830799004185623e-06
BrC1CCCCC1,0.00012882495516931337
C/C=C/CC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C,1.6634126503701696e-05
C=C1C2CCC(C1(C)C)C2,0.0001614358556826487
C=CC=O,1.016248692870695e-06
CC#N,0.08770008211436349
CC(=O)OC(C1CCC(=CC1)C)(C)C,1.30016957803329e-05
CC(=O)OC1CCC2C1(C)C=CC1=C3CCC(=O)C=C3CCC21,2.8773984147356665e-06
CC(=S)N,0.0002301441817408509
CC(CC(O)(C)C)O,0.06025595860743578
CC(COc1ccccc1)O,0.002432204009073816
CC(OC(=O)Nc1cccc(c1)Cl)C,1.7298163592151032e-05
CC(OP(=O)(OC(C)C)C)C,0.001482518085145953
CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O,4.265795188015926e-06
CC1CCCCC1,1.5170503674593368e-05
CCCCCC=O,9.141132414702508e-05
CCCCCCCC,3.3884415613920275e-06
CCCCCCCCCC,5.023425895223866e-06
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,6.397348354826482e-07
CCCCNC(=S)NCCCC,0.0003019951720402016
CCCCOP(=O)(OCCCC)OCCCC,1.374041975012515e-05
CCCCSP(=O)(SCCCC)SCCCC,2.1086281499332885e-08
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1402497875611696e-05
CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC,9.727472237769661e-08
CCN(C(=O)SCc1ccc(cc1)Cl)CC,2.831391995799379e-06
CCN(C(=O)c1cccc(c1)C)CC,0.0008356030182312483
CCN(C(=S)SSC(=S)N(CC)CC)CC,1.0568175092136584e-06
CCNC(=S)N,0.00011587773561551262
CCNCC,0.0007620790100254123
CCNc1ccccc1,3.467368504525317e-06
CCNc1nc(NC(C)C)nc(n1)Cl,0.0002506109253032114
CCNc1nc(NCC)nc(n1)SC,0.00023442288153199226
CCOC(=O)C,0.008128305161640995
CCOP(=O)(N1CCSC1=O)SC(CC)C,1.7298163592151033e-06
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.754228703338169e-07
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,7.709034690644309e-09
CCOP(=S)(OP(=S)(OCC)OCC)OCC,7.079457843841373e-10
CCc1ccccc1,3.1477483141013176e-05
CN(C(=N)N=C(N)N)C,0.01039920165829059
CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C,2.8119008303989394e-06
CN=C=S,3.819442708400464e-06
CNC,0.0011015393095414145
CNC(=O)ON=C(SC)C,1.0864256236170644e-07
CNC(=O)Oc1ccccc1OC(C)C,1.230268770812381e-05
CNC(=S)NC,0.00014962356560944327
CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F,1.6481623915255069e-06
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,4.0831938633269187e-07
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])C(=O)OCC(C)C)C,8.491804750363143e-05
COC(=O)Nc1nc2c([nH]1)cccc2,7.603262769401822e-07
COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C,0.0031188895840939387
COP(=O)(OC=C(Cl)Cl)OC,7.961593504173184e-10
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.5118864315095823e-06
COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,9.375620069258792e-09
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,8.184647881347904e-08
COc1ccc2c(c1)ccc(c2)C(C(=O)O)C,0.00016069412530128773
CS(=O)C,0.3198895109691398
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.5031419660900208e-05
Cc1c2ccccc2cc2c1cccc2,6.45654229034655e-07
Cc1cc(C)cc(c1)C,5.011872336272725e-05
Cc1ccc(cc1)[N+](=O)[O-],9.772372209558111e-05
Cc1cccc(c1O)C,9.162204901219992e-05
Cc1ccccc1,0.0009954054173515275
Cc1ccccc1N,4.87528490103386e-06
ClC1C2C(C3C1(Cl)O3)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.069021988391158e-06
ClCC(Cl)Cl,0.0003221068791283435
ClCCCCl,0.0024660393372343387
ClCCOCCCl,0.0016672472125510626
ClCCl,0.0021928049353504495
ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl,4.083193863326919e-06
Clc1c(N)cc(c(c1Cl)Cl)Cl,2.7605778562203446e-06
Clc1c(O)cc(c(c1Cl)Cl)Cl,1.7378008287493763e-06
Clc1cc(Cl)c(c(c1Cl)O)Cl,2.4547089156850284e-06
Clc1cc(Cl)c(cc1C)Cl,2.818382931264455e-06
Clc1ccc(c(c1)[N+](=O)[O-])Cl,5.6104797603247e-05
Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl,3.097419299216578e-08
Clc1ccc(c(c1)c1ccccc1Cl)Cl,2.1379620895022324e-07
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,9.549925860214369e-06
Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1,1.5100801541641494e-05
Clc1ccccc1c1ccccc1,3.7844258471709355e-06
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,6.165950018614822e-07
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-],0.00014487718535447617
Nc1ccc(c(c1)Cl)Cl,3.6559479161312467e-06
Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N,4.159106104940218e-06
Nc1cccc(c1)Cl,7.798301105232594e-07
Nc1ccccc1Cl,6.456542290346549e-06
NC1=NC(=S)c2nc[nH]c2N1,9.8627948563121e-05
O/C=C\1/CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C,2.917427014001166e-05
O=C(C1C(C1(C)C)C=C1CCCC1)OCc1coc(c1)Cc1ccccc1,6.8548822645266205e-09
O=C1CCCN1C,1.241652307592412e-05
O=C1CN=C(c2c(N1)ccc(c2)[N+](=O)[O-])c1ccccc1Cl,9.50604793656281e-05
O=C1NCC(O1)COc1cc(C)cc(c1)C,0.0003388441561392024
O=Cc1ccccc1O,3.451437393358564e-05
OC(=O)/C=C\C(=O)O,0.001721868574986008
OC(=O)C(Oc1ccc(cc1)Cl)(C)C,0.00033573761424295453
OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O,0.0007888601176185541
OC(=O)CNCP(=O)(O)O,0.00012359474334445108
OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,7.568328950209736e-05
OCCCl,0.0026363313858253786
OCCN(C)C,0.0010990058394325208
OCCOCCOCCO,0.3467368504525316
Oc1c(Cl)cc(c(c1Cl)Cl)Cl,7.762471166286911e-07
Oc1cc(Cl)c(c(c1)Cl)Cl,3.459393778261217e-06
S=C(Nc1ccccc1)Nc1ccccc1,0.00029444216337987605
S=C1SSC2=NCCN12,1.1967405313072443e-06
[O-][N+](=O)c1ccccc1Cl,0.00022908676527677723
c1cc2ccc3c4c2c(c1)ccc4ccc3,6.714288529259523e-07
c1ccc(cc1)NNc1ccccc1,2.2335722228305327e-05
c1ccc2c(c1)Oc1c(C2)cccc1,0.00011142945335917303
c1ccc2c(c1)cc1c(c2)ccc2c1cccc2,6.039486293763794e-07
c1ccc2c(c1)oc1c2cccc1,1.0115794542598983e-05
c1ccccc1,0.003311311214825911