path: root/paper/data/combined-test-predictions.csv

SMILES,LOAEL,Confidence,Dataset
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,combined-prediction
CCSCSP(=S)(OCC)OCC,0.0016526156453431225,1,combined-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0019642241382633796,1,combined-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,0.0034018170593390737,1,combined-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007284468451831286,1,combined-prediction
CCCSP(=O)(SCCC)OCC,0.007302272401231296,1,combined-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008370828170108851,1,combined-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00964124005965057,1,combined-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1,combined-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.01194888189741255,1,combined-prediction
CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1,combined-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.01253495184268662,1,combined-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.012661569287564291,1,combined-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.013006855002501155,1,combined-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01357913208550989,1,combined-prediction
CSc1nnc(c(=O)n1N)C(C)(C)C,0.013701160159437665,0.11538461538461539,combined-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,0.014239911275829733,1,combined-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.014761743547403035,1,combined-prediction
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.015808512748976208,1,combined-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.016001687478085606,1,combined-prediction
COP(=O)(NC(=O)C)SC,0.01603420284847195,1,combined-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.016181663783863653,1,combined-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.01709608560436501,1,combined-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.01934170105611924,1,combined-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.01969166251145765,1,combined-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.02036765211069526,1,combined-prediction
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.021095802363679313,1,combined-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.02137860199550009,1,combined-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.023715894144774617,1,combined-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.02452548937593434,1,combined-prediction
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.024541035827570765,1,combined-prediction
COP(=O)(OC=C(Cl)Cl)OC,0.024813902049782052,1,combined-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02511976746876867,1,combined-prediction
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.026175977495430238,1,combined-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.026214170808255548,1,combined-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.026593616679335016,1,combined-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.027078346141040016,1,combined-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.02720741121158317,1,combined-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,0.02723422893053635,1,combined-prediction
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.028785189377791072,1,combined-prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.02933672191817046,1,combined-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.03101114141686048,1,combined-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.03602454025477674,1,combined-prediction
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.03652048573032131,1,combined-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.03831103939366667,1,combined-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.0404095891170599,1,combined-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.04120360138919732,1,combined-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.04220782045663331,1,combined-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.042584273505466334,1,combined-prediction
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.042806163072444406,1,combined-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04327585927626025,1,combined-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,0.04331377020795739,1,combined-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.04491567539992076,1,combined-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0456310249928634,1,combined-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.047490155350518225,1,combined-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.04952824330064722,1,combined-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.04976438552720587,1,combined-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.049903283432057355,1,combined-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0502876438433783,1,combined-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.05112367301257726,1,combined-prediction
CN1CN(C)CSC1=S,0.05143501540726455,1,combined-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05167638607399666,1,combined-prediction
CN(C(=S)SSC(=S)N(C)C)C,0.052029910797683425,1,combined-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.05274344365338553,1,combined-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.05286631638058653,1,combined-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.053208362874294673,1,combined-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.05328869177586038,1,combined-prediction
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.054676171737019746,1,combined-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.05536474598180194,1,combined-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.057817340618821475,1,combined-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.057843156201256546,1,combined-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05900731758603697,1,combined-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.059860013602209265,1,combined-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.061223837435072606,1,combined-prediction
OC(=O)COc1ccc(cc1C)Cl,0.06409863417711698,1,combined-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.06564925552956072,1,combined-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.0672060941474649,1,combined-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06936283864904705,1,combined-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.07084460220094288,1,combined-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.07089396189028405,1,combined-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,0.07124290059304189,1,combined-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.07178252950433608,1,combined-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07255184301853296,1,combined-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07311717098654685,1,combined-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.07316751274390274,1,combined-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.07663751118571578,1,combined-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.07899149299378629,1,combined-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.07907394396694326,1,combined-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.07976114599708196,1,combined-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.08067037428729226,1,combined-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.0814533769149189,1,combined-prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.08251097640354867,1,combined-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.08591820939424631,1,combined-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.08912049056135805,1,combined-prediction
N#Cc1c(Cl)cccc1Cl,0.0921129946367937,1,combined-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.09289647796203974,1,combined-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.0941350572749445,1,combined-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,0.10044437465404737,1,combined-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.10144600229996162,1,combined-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.10535546107335386,1,combined-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.10756688196876785,1,combined-prediction
Nc1nc(NC2CC2)nc(n1)N,0.10982169517930987,1,combined-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.11918717728199056,1,combined-prediction
CNC(=O)Oc1cccc2c1cccc2,0.1209025875895827,1,combined-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.12263485736061217,1,combined-prediction
O=Cc1ccco1,0.12486833177320306,0.1111111111111111,combined-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.12843709655351573,1,combined-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.1291134993044419,1,combined-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.12913282716460453,1,combined-prediction
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.13193009603279973,1,combined-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.13348596957039296,1,combined-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.13723730603736453,1,combined-prediction
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.14135429894506185,1,combined-prediction
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.1422803945334266,1,combined-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.14262489512256243,1,combined-prediction
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.14416196256229533,1,combined-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.14729599082809905,1,combined-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.15109322689681717,1,combined-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.15407527700390689,1,combined-prediction
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.1554702671615349,1,combined-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.15669364902191535,1,combined-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.16342863567669363,1,combined-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.167935147286533,1,combined-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.17957314863237633,1,combined-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.18966068443126202,1,combined-prediction
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.19454416629038565,1,combined-prediction
Oc1ccccc1c1ccccc1,0.20273166023828132,1,combined-prediction
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.20999292062465813,1,combined-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.21865371953286197,1,combined-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.23311870284543604,1,combined-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.2405933419678417,1,combined-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.24709110501373716,1,combined-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.24709794800636262,1,combined-prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.2488946852404996,1,combined-prediction
c1ccc(cc1)Nc1ccccc1,0.25118644343506413,1,combined-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.2948426093660432,0.25,combined-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.30333289283418186,1,combined-prediction
COP(=O)(SC)N,0.33442367385922134,1,combined-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3350153436602428,1,combined-prediction
Cc1cccc2c1n1cnnc1s2,0.3856935237852282,1,combined-prediction
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.42312539665837845,1,combined-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.4306936653208536,1,combined-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.4720460499425296,1,combined-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.4889107282616924,1,combined-prediction
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.4978392275403079,1,combined-prediction
OC(=O)CNCP(=O)(O)O,0.700841565636653,0.16666666666666666,combined-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7477534452700889,1,combined-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8106254748473309,1,combined-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.0000960182418923,1,combined-prediction
ClCCP(=O)(O)O,2.424380344082731,1,combined-prediction