diff options
Diffstat (limited to 'data/predictions-measurements.csv')
| -rw-r--r-- | data/predictions-measurements.csv | 77 |
1 files changed, 51 insertions, 26 deletions
diff --git a/data/predictions-measurements.csv b/data/predictions-measurements.csv index 9c6bede..d19097c 100644 --- a/data/predictions-measurements.csv +++ b/data/predictions-measurements.csv @@ -1,90 +1,115 @@ SMILES,LOAEL,Origin -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,Prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6879561843647223,Prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,Measurement +COC(=O)Nc1nc2c([nH]1)cccc2,1.5392859574286677,Prediction +COC(=O)Nc1nc2c([nH]1)cccc2,-0.11647491190833141,Measurement +COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,Measurement +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7153960864733138,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,0.9841230105681268,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,0.9999740698329931,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,1.2847669118955252,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,0.7337346143256055,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,0.646480877887512,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,0.7486691451711134,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,1.5673147534071126,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 +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3750196575989226,Prediction +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,Measurement +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,Measurement +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3457613975775877,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,0.7288845774295261,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,1.0558069650022,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,1.3332962711923355,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,1.334274883779086,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 +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7277657827120518,Prediction +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,Measurement +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6488113179178151,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,1.6489407526760536,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,1.4981503249943258,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,0.5402155092707276,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 +OC(=O)COc1ccc(cc1C)Cl,1.1504814913912227,Prediction +OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,Measurement +OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,Measurement +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9636674654171898,Prediction +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,Measurement +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,Measurement +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7871047528022255,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,1.0686805193571414,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,1.7546132261934178,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(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.861099197081431,Prediction +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,Measurement +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,Measurement +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,Measurement +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.068969719707985,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,1.7885657616300024,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,1.4366578577188656,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,1.3537390250015546,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,3.2386342421675964,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,3.298628321529855,Prediction CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement +CCOP(=S)(SCSC(C)(C)C)OCC,2.558822312316036,Prediction +CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,Measurement +CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,Measurement +CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,Measurement +CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,Measurement |