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Diffstat (limited to 'paper/data/swiss-test-predictions.csv')
-rw-r--r-- | paper/data/swiss-test-predictions.csv | 150 |
1 files changed, 150 insertions, 0 deletions
diff --git a/paper/data/swiss-test-predictions.csv b/paper/data/swiss-test-predictions.csv new file mode 100644 index 0000000..d7d3aed --- /dev/null +++ b/paper/data/swiss-test-predictions.csv @@ -0,0 +1,150 @@ +SMILES,LOAEL,Confidence +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.01794715844037741,1 +CCOP(=S)(SCSC(C)(C)C)OCC,0.003704100538404407,1 +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.018852352457952175,1 +CCSCSP(=S)(OCC)OCC,0.0021023210664433286,1 +COP(=O)(SC)N,0.04410478581346265,0.13333333333333333 +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00898867484921591,1 +CCOP(=O)(SC(CC)C)SC(CC)C,0.006903877081709983,1 +CNC(=O)CSP(=S)(OC)OC,0.014586463336609087,1 +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.02194523383160381,1 +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0076378016603483945,1 +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0139964815777352,1 +CCCSP(=O)(SCCC)OCC,0.0039708180107792,1 +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926292,1 +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.008964221294853195,1 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+N#Cc1c(Cl)cccc1Cl,0.08043837888152362,1 +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.08659429340562125,1 +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.042979567574539565,1 +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.052300407066397304,1 +CNC(=O)ON=C(C(=O)N(C)C)SC,0.06573757378076678,1 +OC(=O)COc1ccc(cc1C)Cl,0.04591812986999516,1 +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.15663486198715507,1 +CN1CN(C)CSC1=S,0.051171590227730275,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.1212437099542852,1 +OC(=O)COc1ccc(cc1Cl)Cl,0.03642035370113245,1 +CN(C(=S)SSC(=S)N(C)C)C,0.05293233872684793,1 +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.13113035262450623,1 +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.009149216533940489,0.1 +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.11713943873405962,1 +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.2623999687192134,1 +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.018656507105010926,1 +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.15549139436729797,1 +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.05736273332794011,1 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+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.08098931386172986,1 +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.03344136471734715,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.03021836379646152,1 +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.24490699189756066,1 +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06540589806597762,1 +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.018920593388177996,1 +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.15157247284661812,1 +CSc1nnc(c(=O)n1N)C(C)(C)C,0.013701160159437665,0.11538461538461539 +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.0689186535442912,1 +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.06170436387485995,1 +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.221291919993571,0.13333333333333333 +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07389550307879662,1 +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.04152763455649955,1 +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.052917053725776424,1 +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.041378765207144126,1 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