path: root/test/data/LOAEL_mmol_corrected_smiles.csv

SMILES,LOAEL mmol/kg_bw/day
C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],0.007531928608839286
O1C(=O)C(O)=C(O)C1C(O)CO,0.017323010613197083
C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,0.0011194097182405476
c(cccc1)(c1)C(C)C,0.003843863272285792
O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,0.0021556100397968547
O=C(OCC)c(c(ccc1)C(=O)OCC)c1,0.019956158547022596
O=C(OC(OC(OC1C)C)C1)C,0.0007175892491582414
Oc(c(ccc1)C)c1C,4.911414454620217e-05
Oc(ccc(c1C)C)c1,0.00011459967060780387
O=C(OCC)C=C,0.002477130986890969
c(cccc1)(c1)CC,0.00384307445956764
OCCO,0.004027850816139285
c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,0.008919866912731327
O=C,0.002730968314772715
O=C(O)C=CC(=O)O,0.009313172081918767
OCC(O)CO,0.07473899985905673
O=C(OC)c(ccc(O)c1)c1,0.009858865736182571
O=C(OCCC)c(ccc(O)c1)c1,0.008324062177858799
CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,0.001327765217118838
OC(C(CCC1C)C(C)C)C1,0.0037948308388560167
O=C(O)C(=C)C,0.0028807316686731447
O=C(OC)c(c(O)ccc1)c1,0.002366127776683785
Oc(cccc1)c1,0.0036552488310642134
O=C(OCCC)c(cc(O)c(O)c1O)c1,0.004071644352421929
OCC(O)C1C(O)=C(O)C(=O)O1,0.008823323006525195
c(cccc1)(c1)C=C,0.00020163396483810836
O=Cc(occ1)c1,0.0006244532131552316
NCCNc1cccc2ccccc12,0.00042415433290295584
CN(C)(C)CCCl,0.002242766507128513
O=C(Nc(ccc(c1)C(=O)CCl)c1)C,0.007465334624174676
c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,9.027148189044099e-05
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),3.2280916101231376e-05
O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,0.004308389780762073
O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,0.0009453881078267498
Cc1cccc(CC)c1N(C(=O)CCl)COCC,0.00018534506246313786
C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],0.0004691898654989019
CCc1cccc(CC)c1N(COC)C(=O)CCl,5.560351873894229e-05
O=C(Nc(ccc(OCC)c1N)c1)C,0.0061010029534003226
Oc(ccc(N)c1)c1,0.00628631814927864
CC(N)CC(=CC=C1)C=C1,3.6980547196719036e-05
O(c(ccc(c1)C=CC)c1)C,0.002321161271586114
COc1ccc(N)cc1,0.0038488877932280246
O=C(O)c(c(N)ccc1)c1,0.0200603809445196
Clc2cccc(c2)c1ccccc1,2.1202965065040615e-05
O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,0.0004994850207500305
n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,9.924832004782749e-06
COC(=O)NS(=O)(=O)c1ccc(N)cc1,0.0007817895162025788
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),1.1344859296501293e-06
CNC(=O)Oc1ccccc1OC(C)C,0.00023895810443138408
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,8.510674803234926e-05
O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,0.00100996317449829
c(c(cccc1)c1)(cccc2)c2,0.0016211890708511434
BrC(Cl)Cl,0.0007935120501519125
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),3.4377949341570856e-05
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,7.75266070321401e-05
CC1=C(SCCO1)C(=O)Nc2ccccc2,0.00012749566387247212
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.588923229380691e-07
O=C(O)CCl,0.00031747032869396124
ClC(=CC=C1N)C=C1,4.703243372306972e-05
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,2.653199106614823e-05
n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,6.987675250196435e-05
OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,0.001209334683537979
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,2.205280759241576e-06
CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,1.3712205173148265e-05
C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,0.0014097040502559495
n1c(N)nc(N)nc1NC2CC2,9.026150563412276e-05
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,0.001506186328985305
O=C(O)C(Cl)(Cl)C,0.0001970361896096649
Nc1cc(N)c(O)cc1,0.00020138468889932168
FC(F)(Cl)Cl,0.0012405561997662923
ClCCl,0.0005887022388817134
O=P(OC)(OC)OC=C(Cl)Cl,1.0408382339127476e-05
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.398319600278167e-05
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,1.312648375209102e-07
CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,0.0005013430378371984
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.574969708764491e-05
CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.755763033644171e-05
O=C(NC)CSP(OC)(OC)=S,1.090477146170362e-06
COc1ccc(N)c(OC)c1,0.0018018201517132695
COP(=O)OC,0.0009086866178930357
CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,0.00018667621570414935
CN(C)C(=O)C(c1ccccc1)c2ccccc2,0.0001253592168358418
N(c(cccc1)c1)c(cccc2)c2,0.00018319083450161921
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,3.1481176319120814e-06
CCOP(=S)(OCC)SCCSCC,3.644261466562107e-07
NC(=S)NNC(N)=S,0.006303842268414047
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,2.5740633090871022e-05
O=P(O)(O)CCCl,0.0010381053812746242
O=C(OCC)C(O1)C1(c(cccc2)c2)C,0.0008485352051922901
COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,5.010896695954994e-05
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,7.591497980909371e-05
c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,4.971041796516284e-06
S=P(OCC)(Sc1ccccc1)CC,6.4141791096429385e-06
n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,6.453419527613866e-05
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.719218358061182e-05
O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,6.753217705640154e-06
O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,0.00019816672003956806
n(c(c(ccc1)cc2)c1O)c2,0.0009851335765350196
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,0.00013459866849613327
COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,0.00015252975563710417
n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,0.000752920821092069
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.0001513509490359852
CN(C)(CCC1)CC1,0.0013133857473480218
O=P(SCCCC)(SCCCC)SCCCC,3.9744245336126525e-06
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,0.00022374845318219082
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,6.615259463326349e-06
CNC(=O)ON=C(C)SC,6.164844235963149e-05
COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),9.498210994862414e-07
O=C1N(N)C(SC)=NN=C1C(C)(C)C,6.99992664076887e-05
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,5.252325098618077e-06
OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,0.0001017229436608032
O=N(=O)c(ccc(c1N)C)c1,5.2579476836834245e-05
O=N(=O)c(c(N)ccc1N)c1,0.0005681125108300581
O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,0.006506215164982737
O=N(=O)c(c(c(ccc1)cc2)c1)c2,0.0009528314918084262
c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,0.0005482080783455076
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,1.448347496337259e-05
CNC(=O)ON=C(SC)C(=O)N(C)C,2.2803829328479105e-05
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,1.20167291684791e-05
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,3.754648160556525e-05
NC(=N)NC(=N)NCCc1ccccc1,0.00035564719019232516
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),6.30276515448593e-05
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.1042640430422796e-05
ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,1.8377077252927096e-06
O=C(OC(=O)c1cccc2)c12,0.00800050987215652
Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,0.0002484891651683468
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,8.187766820693496e-06
Nc3ccc2cc1ccc(N)cc1nc2c3,0.00022461542255370235
CCC(=O)Nc1ccc(Cl)c(Cl)c1,9.170952329114616e-05
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,7.305234130124016e-05
O=C(N)c(nccn1)c1,0.006408762052980695
Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,0.006729846937340681
CCC(O)(C)C#C,0.00046870383012542657
CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,2.705399937694626e-05
O=C(NS(=O)(=O)c1cccc2)c12,0.01966323569952717
c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,0.00045341341521072437
n(c(nc(n1)NCC)NCC)c1Cl,2.4794616275543184e-05
O=[S](NC1CCCCC1)(=O)[O-].[Na+],0.017900805088957215
O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,0.01986671090855914
O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,0.016727105323218583
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,0.00011856422602566643
CCNc1nc(NC(C)(C)C)nc(SC)n1,6.21487662475519e-05
Oc(c(cc(c1)C(C)(C)C)Cl)c1,0.0011697007223226948
C(C(Cl)Cl)(Cl)Cl,0.000643434395429049
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.0002732525478388646
CCN(CC)C(=O)SCc1ccc(Cl)cc1,1.939641912620375e-05
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,9.34595925699157e-05
N(C(=S)SSC(N(C)C)=S)(C)C,6.238747379310154e-05
c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,0.004230630449818796
Cc1cc(N)ccc1NOS(O)(=O)=O,0.0008431459792705265
C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,4.511229623452442e-06
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,3.914162418169536e-05
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,0.00011930360709302091
Cc1cc(C)c(N)cc1C,0.0004659548946786565
CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,0.0005295750507618813
c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),0.00025479642918707515
O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,6.203550142861481e-07
COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,0.0005460521449219469
CC(C(=O)O)OC1=CC(=CC=C1)Cl,0.0004984573741185808
P12P3P1P23,0.011881024070664265
C(CO)O,0.006444561305822786
CCCCOCC(C)OCC(C)O,0.0006726932978936104
C(CO)O,0.03222280652911401
C(CO)O,0.01482249100339231
[O-][As](=O)([O-])[O-],4.4990181342823836e-05
[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,7.657523930235053e-06
N(C(=S)SSC(N(C)C)=S)(C)C,4.783039657471118e-05
COP(=O)(N)SC,6.377136136005779e-06
N(C(=S)SSC(N(C)C)=S)(C)C,2.2750632109884408e-05
COP(=O)(NC(=O)(C))SC,0.00019108364303760538
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,0.00013620822278144422
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,1.4476216287421915e-06
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,2.821118623185759e-05
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.928609081032476e-06
NC(CCCC1)C1,0.000589871631832977
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,9.868947375182025e-05
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,1.2201709684038252e-06
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,0.0005120902983161576
OC(=O)CNCP(O)(O)=O,0.005914602100378093
C1CNC(=S)N1,2.2514113902230536e-06
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,2.5090939601491425e-05
C1=CC=C2C(=C1)NC(=S)S2,0.004484270077422451
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,2.852364730588813e-05
c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,1.0183220720957906e-06
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,0.000361639482467859
C1=CC(=CC=C1Cl)Cl,0.0020407891160090755
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,0.002340158076742
COP(=O)(OC)OC=C(Cl)Cl,9.729574795271285e-06
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,1.442007500217475e-06
CNC(=O)N(C)c1nnc(s1)C(C)(C)C,0.00017519690160775725
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.0007386866446931963
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,3.828744186371015e-05
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,2.8782768221426878e-05
C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,1.504262704438716e-05
O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,5.658290428731166e-05
O=C(N(C)C)Nc(ccc(c1)Cl)c1,0.0006292491939569566
O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,0.00033267981710061916
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,0.0005285529966699722
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,2.2620602193003837e-05
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,5.193343612553005e-06
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.581680889416305e-05
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,0.00015549919110720132
C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.7404023436797595e-08
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,6.389160712181889e-05
CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,0.0003685221091522648
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.696708996117785e-07
CC(=CC(=O)NC)OP(=O)(OC)OC,2.016458594951112e-06
CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),6.42394476589514e-05
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,0.00021766590408142935
CC(C(=O)O)(Cl)Cl,0.000349726996112295
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.7269660932855995e-05
O=C(NC)CSP(OC)(OC)=S,2.1809542923407198e-05
C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442967e-08
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CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,8.452667530010769e-05
CC1=C(C=CC(=C1)Cl)OCC(=O)O,1.9938294964743116e-05
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,0.00015431812608561826
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,6.9445287349200036e-06
[O-]Br(=O)=O,4.769269019610272e-05
OP(=O)OCC,0.003634746471572125
COP(N)(=O)SC,7.085706817784122e-07
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,4.944661963970053e-06
CCOP(=S)(OCC)SCCSCC,1.4577045866248343e-07
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.2018837831434275e-06
O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,0.004047856676081413
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,3.4082463611346175e-05
[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,2.290718786322191e-06
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,0.00014566407168203842
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,4.134537164578915e-06
C(#N)Cl,0.0011387594679715704
C(#N)Br,0.0011517974649126507
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,7.052459522690668e-07
c(cccc1)(c1)C(C)C,0.002753936673434173
CCCN(CCC)C(=O)SCC,0.00013205276659525523
NC(CCCC1)C1,0.0006049965454697296
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,1.4642051620845761e-05
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,0.004680316153483986
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,3.012372657970604e-05
COC(=O)C1=CC=C(C=C1)C(=O)OC,0.0006437193589585184
N(C(=S)NC1)C1,2.4471862937206834e-06
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,1.0036375840596738e-05
c(cccc1)(c1)C=C,0.0027364609513743235
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,0.0006555420309950702
C1=CC(=CC=C1N)Cl,9.798423692306362e-05
FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,2.7787035825324932e-05
C(Cl)(Br)Br,0.00013683526627950891
C=C(Cl)Cl,0.00014441434207713882
C(C=CCl)Cl,4.595842510750173e-05
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,0.00013662627391943267
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,0.00021902317939829496
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,0.001504675539130031
O=C(NCCCC1)C1,0.0011046536495458942
c(cccc1)(c1)Cl,0.001066127443097669
C(Cl)(Cl)Cl,0.000502606685808161
ClCCl,0.0006190792744080026
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,3.2816209380227e-07
OCCO,0.016111403264557053
O=C(C=C(CC1(C)C)C)C1,0.001295160023171075
C(F)(Cl)(Cl)Cl,0.002540618905481128
CCc1cccc(CC)c1N(COC)C(=O)CCl,5.189661748967873e-05
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,1.1824026617703973e-05
n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,0.000301334937881614
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.510595466045339e-05
c(cccc1)(c1)CC,0.0027410163424857604
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.00013488106659631142
Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,2.661507390658951e-06
C#N,0.0011470716002092733
ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,0.00010827828420609173
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,0.00016877007995126964
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,0.00012992280391195855
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,2.0133908207418442e-05
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],6.245761469536105e-05
C(=C)Cl,2.0800592400871593e-05
C1CCC(=O)CC1,0.009272184465524753
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,7.154653735936876e-05
C1=CC(=O)NNC1(=O),0.004460830164062158
CCSC(=O)N1CCCCCC1,1.0677920910561878e-05
C(C(Cl)(Cl)Cl)(O)O,0.0008211924590443927
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.421500622500273e-08
Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,2.764719473193427e-05
c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,3.407493882440337e-05
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],8.805487227420694e-06
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,6.073132568962677e-05
C[N+](C)(C)CCCl,0.0010602168942789236
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,0.00023894780279715413
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,0.0001580192552676787
N(c(cccc1)c1)c(cccc2)c2,0.00014773454395291703
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.4873074905020916e-05
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,0.0009662594125910585
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,0.0004432176780816704
C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,0.00026909187556769875
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,5.343607459270991e-05
C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,6.64943030028048e-05
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,6.8203197610829175e-06
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,0.001180796696935047
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,0.0011154252951100646
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,7.306609488150114e-05
CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,5.183483461643306e-05
CC(C)(C)C1=C(C=CC(=C1)O)O,0.0013536524792656423
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,0.00014692519736711582
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,2.3206826561357754e-05
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,2.8483655881816287e-05
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,5.706818876652661e-05
CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,8.603044408485128e-05
C1CC1NC2=NC(=C(C(=N2)N)C#N)N,0.00011566455596376984
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,3.093839741706742e-06
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,2.0248123201460396e-05
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,5.522147585284529e-05
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,8.90688528359281e-05
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,5.60164796529038e-06
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,6.341300732121172e-06
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,5.047450068604895e-05
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,1.3691057581044662e-05
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,0.00029547465787728373
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,0.00028052099059676144
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.00014907004145339663
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,6.905930233849184e-05
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,5.421255212322886e-05
CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,0.0004356352632556389
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,0.0003880867710275085
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,0.0003550120362604598
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,1.8918442588326134e-05
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.3815728746284999e-05
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,2.763145749256989e-05
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.00012010651237687908
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.100854842019149e-07
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,2.625296750418199e-07
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.563241876045522e-07
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,1.6160652565775167e-05
CCC(=O)Nc1ccc(Cl)c(Cl)c1,0.000348496188506355
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],0.0004740384384225777
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,7.126617932723372e-06
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,0.00016860133324539056
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,2.764719473193427e-07
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,3.393642281292254e-05
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,1.3539867103283905e-05
COP(=O)(NC(=O)(C))SC,1.3648831645543501e-05
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,4.171650386740796e-06
CCOP(=S)(OCC)SCCSCC,8.017375226436709e-07
O=P(O)(O)CCCl,8.30484305019692e-05
CCCSP(=O)(OCC)SCCC,1.1141416635499232e-05
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.603950225832819e-06
COP(=S)(OC)Oc1ccc(SC)c(C)c1,2.5868753492304103e-06
OC(=O)C(N)CCP(C)(=O)O,1.9323475088929698e-05
OC(=O)CNCP(O)(O)=O,0.0017743806301134177
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,0.001089726833059097
COP(N)(=O)SC,2.0548549771574144e-06
CC(=CC(=O)OC)OP(=O)(OC)OC,1.5614663580667682e-06
CCOP(=S)(OCC)SCSCC,6.144925589002914e-07
CCOP(=S)(OCC)SCSC(C)(C)C,2.080223103650493e-07
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),8.130482495825867e-06
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,2.852364730588813e-06
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,1.905728844665908e-05
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,1.539557698279251e-06
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.292207570661027e-06
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,5.437611333902565e-06
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),2.8362443195186416e-05
CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,1.0713392456492962e-05
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,4.1492120354304085e-06
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,0.00029817925781592213
CC1=CC(=CC(=C1SC)C)OC(=O)NC,4.12769581811153e-05
CNC(=O)ON=C(C)SC,0.00012329688471926276
CCCOC(=O)NCCCN(C)C,0.003611885866531263
COC(=O)NC1=NC2=CC=CC=C2N1,0.00039228678402561883
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,5.1618595485714984e-05
CNC(=O)CCSCCSP(=O)(OC)OC,1.8793291063764634e-06
N(C(=S)SSC(N(C)C)=S)(C)C,4.990997903448196e-05
C1=NNC(=N1)N,5.9467202410658145e-05
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),0.00017563456769307506
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,8.57111756230557e-07
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,2.253098495168911e-05
N(C(=S)NC1)C1,1.2235931468603442e-05
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,6.559798749656557e-05
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,7.537743365466673e-05
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,0.00035125670755532855
CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,0.010507618609493797
CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1.5081279803436797e-05
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.00013990757020924605
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,3.679735812631356e-05
CC1=NC=C(N1C)[N+](=O)[O-],0.00010628650675790856
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,7.234386376698641e-05
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,1.110984927911861e-06
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,8.959030532555182e-05
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,0.0015311099540615204
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,6.3422194381288265e-06
CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,0.000337507506166939
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,9.163218457965083e-05
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,2.3460058312321127e-05
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,5.642261579368184e-05
CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,2.7774623197796e-06
COP(=S)(OC)Oc1ccc(SC)c(C)c1,1.6167970932690254e-06
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,2.7507493728979266e-05
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,1.3753746864489659e-05
CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,5.8364575374860975e-05
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],0.001159340984210937
c(cccc1)(c1)C=C,0.003840646949297277