diff options
Diffstat (limited to 'data/predictions-measurements.csv')
| -rw-r--r-- | data/predictions-measurements.csv | 90 |
1 files changed, 90 insertions, 0 deletions
diff --git a/data/predictions-measurements.csv b/data/predictions-measurements.csv new file mode 100644 index 0000000..9c6bede --- /dev/null +++ b/data/predictions-measurements.csv @@ -0,0 +1,90 @@ +SMILES,LOAEL,Origin +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,Prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.08729219715294,Prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,Measurement +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9936908951508763,Prediction +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Measurement +OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,Prediction +OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,Measurement +OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,Measurement +OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,Measurement +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,Prediction +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,Measurement +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,Measurement +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,Measurement +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,Measurement +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,Prediction +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,Measurement +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8387439163561423,Prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4738604918495701,Prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,Measurement +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2881028599130595,Prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,Measurement +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,Measurement +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.571082862420873,Prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,Measurement +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,Measurement +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1647860825776641,Prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,Measurement +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,Measurement +CCNc1nc(NC(C)C)nc(n1)Cl,1.158750561362179,Prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,Measurement +CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,Measurement +CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,Measurement +CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.9775960252398304,Prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6696281692176134,Prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7084151495523532,Prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,Prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,Measurement +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,Prediction +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,Measurement +COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,Measurement +COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,Measurement +COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,Measurement +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.6588453197521718,Prediction +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,Measurement +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1173489675704753,Prediction +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,Measurement +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,Measurement +CON(C(=O)Nc1ccc(cc1)Br)C,1.8538504780796292,Prediction +CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Measurement +CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,Prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,Measurement +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9059788494124326,Prediction +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,Measurement +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,Measurement +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,Measurement +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.397894682807939,Prediction +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,Measurement +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3629249579291256,Prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,Measurement +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,Measurement +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.238495980111839,Prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,Measurement +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,Measurement +CCSCSP(=S)(OCC)OCC,3.063482062180425,Prediction +CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement |