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path: root/paper/data/swiss-test-predictions.csv
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SMILES,LOAEL,Confidence,Dataset
COP(=O)(OC=C(Cl)Cl)OC,0.0015614663384413924,0.25,swiss-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0021000613932692083,1,swiss-prediction
CCSCSP(=S)(OCC)OCC,0.0021391291181705988,1,swiss-prediction
COP(=O)(NC(=O)C)SC,0.0023317481611294373,1,swiss-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,0.0038932756645553637,1,swiss-prediction
CCCSP(=O)(SCCC)OCC,0.00465020663878965,1,swiss-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.006594681734518869,1,swiss-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007407343935315939,1,swiss-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.007637073565493268,1,swiss-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.007657024526944333,1,swiss-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.007932473192811151,1,swiss-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,0.008579634171466552,1,swiss-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,0.008959434615561151,1,swiss-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.009149216533940489,0.1,swiss-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.009462543754698434,1,swiss-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1,swiss-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.011528157789546231,1,swiss-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.01260929482868455,1,swiss-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.01284173174704369,1,swiss-prediction
CSc1nnc(c(=O)n1N)C(C)(C)C,0.013701160159437665,0.11538461538461539,swiss-prediction
CNC(=O)CSP(=S)(OC)OC,0.014593717469688338,1,swiss-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.015316912166292015,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.015809693317509144,1,swiss-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.017069971996617916,1,swiss-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017779187285422816,1,swiss-prediction
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.018032363548935507,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.018130739436787953,1,swiss-prediction
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.018461826477538752,1,swiss-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.019218559674619714,1,swiss-prediction
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.019936495077846474,1,swiss-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.020160859255457103,1,swiss-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0206066733541471,1,swiss-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.02071602054046363,1,swiss-prediction
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0209058951160662,1,swiss-prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.02176055906933658,1,swiss-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.022759394852161156,1,swiss-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.023258622289143393,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.027036059762033778,1,swiss-prediction
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.027386062506459995,1,swiss-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.029097658324682158,1,swiss-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.030000496093829623,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.033983552550211814,1,swiss-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.03674313560429932,1,swiss-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.03862209230395826,1,swiss-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.040036364983302354,1,swiss-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.04005668682016992,1,swiss-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.04008581787410761,1,swiss-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,0.041158230988177814,1,swiss-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.041544797190431346,1,swiss-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.042629025508833636,1,swiss-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.04346838792923881,1,swiss-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.045035773822150356,1,swiss-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04528624604587442,1,swiss-prediction
COP(=O)(SC)N,0.045296304153967855,0.13333333333333333,swiss-prediction
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.04710913483831366,1,swiss-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.04843867148274343,1,swiss-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.04878763252869801,1,swiss-prediction
OC(=O)COc1ccc(cc1C)Cl,0.04905212014498487,1,swiss-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.049460296466489834,1,swiss-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.04977891267988713,1,swiss-prediction
CN1CN(C)CSC1=S,0.05143501540726455,1,swiss-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.051943767855990995,1,swiss-prediction
CN(C(=S)SSC(=S)N(C)C)C,0.052029910797683425,1,swiss-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05287343441882649,1,swiss-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.053013598502549705,1,swiss-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.05421753035009689,1,swiss-prediction
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.05500615548608445,1,swiss-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05500705393091043,1,swiss-prediction
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.056463299399384,1,swiss-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,0.056548471383657296,1,swiss-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.058035645801953625,1,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.058379476811434815,1,swiss-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.058445620408330214,1,swiss-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.05950240879470488,1,swiss-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.060568960163232294,1,swiss-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.06059577630169314,1,swiss-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.06131182057778625,1,swiss-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06552995555017295,1,swiss-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.06621783334677835,1,swiss-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.0683920470541598,0.1,swiss-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.06899951625487367,1,swiss-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.07003774391915464,1,swiss-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.0706115065820919,1,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07121509909913679,1,swiss-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.07184435965438675,1,swiss-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.07298099293681495,1,swiss-prediction
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.07326983970840215,1,swiss-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07342623822245768,1,swiss-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.07688860200812843,1,swiss-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.07845200347176315,1,swiss-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.07855841127983834,1,swiss-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.07983484928350948,1,swiss-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.08243149771542137,1,swiss-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.08391380469075903,1,swiss-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.08671261321187769,1,swiss-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,0.0875690712634714,1,swiss-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,0.08873389182433263,1,swiss-prediction
N#Cc1c(Cl)cccc1Cl,0.0895509304878687,1,swiss-prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.09081986063352185,1,swiss-prediction
Nc1nc(NC2CC2)nc(n1)N,0.09185975434766332,1,swiss-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.09329533119250687,1,swiss-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.09353524776797524,1,swiss-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.1002087398883717,1,swiss-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.10035495983582815,1,swiss-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.10390334684834944,1,swiss-prediction
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.11119329800179159,1,swiss-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.11147220458900187,1,swiss-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.11177541637848143,1,swiss-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.11359098888992505,1,swiss-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.12117285527596837,1,swiss-prediction
c1ccc(cc1)Nc1ccccc1,0.12245503297742702,1,swiss-prediction
O=Cc1ccco1,0.12486833177320306,0.1111111111111111,swiss-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.12674868328005046,1,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.12765610432548405,1,swiss-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.12778348323867558,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.12938220260072822,1,swiss-prediction
CNC(=O)Oc1cccc2c1cccc2,0.13169394021834496,1,swiss-prediction
Oc1ccccc1c1ccccc1,0.13372301955518534,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.13759637912715172,1,swiss-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.13967461554721775,1,swiss-prediction
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.14037755043662442,1,swiss-prediction
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.14404836568635776,1,swiss-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.1495196727139019,1,swiss-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.15662666843714387,1,swiss-prediction
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.1588970703544765,1,swiss-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.16073556275027362,1,swiss-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.1622542917276107,1,swiss-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.16698214361799124,1,swiss-prediction
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.16887323351376893,1,swiss-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.1869332752762242,1,swiss-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.1870996604409719,1,swiss-prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.19454287979711238,1,swiss-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.19490539203138116,1,swiss-prediction
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.20342339615295477,1,swiss-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.2117753387316933,1,swiss-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.21864734359359142,1,swiss-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.2320365574545069,1,swiss-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.23843829210981765,0.2,swiss-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.2428137170977884,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.2515974159735541,1,swiss-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.2828087742644706,1,swiss-prediction
Cc1cccc2c1n1cnnc1s2,0.28403797861303776,1,swiss-prediction
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.30649366939843004,1,swiss-prediction
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.31288159348953604,1,swiss-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.3802071151378962,1,swiss-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.503640251987437,0.25,swiss-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.5121170140168649,1,swiss-prediction
OC(=O)CNCP(=O)(O)O,0.700841565636653,0.16666666666666666,swiss-prediction
ClCCP(=O)(O)O,4.1102099979069795,0.16666666666666666,swiss-prediction