final models, rf, sim 0.5 and 0.1

9 files changed, 1883 insertions, 372 deletions

diff --git a/data/predictions-measurements.csv b/data/predictions-measurements.csv
index d19097c..478d8eb 100644
--- a/data/predictions-measurements.csv
+++ b/data/predictions-measurements.csv
@@ -1,114 +1,407 @@
 SMILES,LOAEL,Origin
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6879561843647223,Prediction
+Oc1ccccc1c1ccccc1,0.2759098864417198,Warning
+Oc1ccccc1c1ccccc1,-0.7690226551851297,Measurement
+Oc1ccccc1c1ccccc1,-0.4941128329258674,Measurement
+Oc1ccccc1c1ccccc1,-0.07003786660775509,Measurement
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.8795515700945237,Warning
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.6702736915717395,Measurement
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,Measurement
+CC(OC(=O)Nc1cccc(c1)Cl)C,0.8526019606523453,Measurement
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3612375903932823,Warning
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,Measurement
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6999415936954239,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
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.30896704090256666,Warning
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.015108160645837197,Measurement
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,Measurement
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.6046910839214119,Measurement
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.46980690575000544,Warning
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,Measurement
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.2693536183661573,Warning
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,-0.06419583586464264,Measurement
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,Measurement
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.2478132149114476,Measurement
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5595446739449064,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
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0624529116021808,Warning
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18934992433919778,Measurement
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.5701024413128524,Measurement
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7075834279284275,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,0.9841230105681268,Prediction
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.7309597210810816,Warning
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.32109939155527684,Measurement
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,Measurement
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3734030332190271,Measurement
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.994646959091926,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,0.9999740698329931,Prediction
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,-0.1386482374651065,Warning
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.34169281115210776,Measurement
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.35338065059536966,Measurement
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.232625562779278,Warning
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3608722506294798,Measurement
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3649286265357719,Measurement
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9898645012726466,Prediction
 CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Measurement
-OC(=O)COc1ccc(cc1Cl)Cl,1.2847669118955252,Prediction
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0357966320213776,Warning
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4779733071886505,Measurement
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,Measurement
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.047431317435423205,Warning
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.20574554094266215,Measurement
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,1.192201228281402,Measurement
+CNC(=O)Oc1cccc2c1cccc2,0.8345132228822015,Warning
+CNC(=O)Oc1cccc2c1cccc2,0.5240819585605319,Measurement
+CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,Measurement
+CNC(=O)Oc1cccc2c1cccc2,1.1105470212498103,Measurement
+Nc1nc(NC2CC2)nc(n1)N,0.7824246337208415,Warning
+Nc1nc(NC2CC2)nc(n1)N,0.027463929127743564,Measurement
+Nc1nc(NC2CC2)nc(n1)N,1.0444950477343224,Measurement
+OC(=O)COc1ccc(cc1Cl)Cl,1.2929500791210424,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,0.7337346143256055,Prediction
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.56100432134318,Warning
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,-0.03730695089709131,Measurement
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.363652544891169,Measurement
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.8200175747074082,Measurement
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.0565846338083325,Measurement
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,-0.32865338770538605,Warning
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.4335389375093063,Measurement
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.7562924133382095,Measurement
+CNC(=O)Oc1ccccc1OC(C)C,1.4071383045723733,Warning
+CNC(=O)Oc1ccccc1OC(C)C,0.6216747904039281,Measurement
+CNC(=O)Oc1ccccc1OC(C)C,0.6394065864347511,Measurement
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.223975750939866,Warning
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.653607901682671,Measurement
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.66220142273775,Measurement
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5670369121662234,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,0.646480877887512,Prediction
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.4471938070180259,Warning
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.17788264326532469,Measurement
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,1.521087361070694,Measurement
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1585847083629415,Warning
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.26170314076675805,Measurement
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1190378586994414,Measurement
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6501836667689258,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,0.7486691451711134,Prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7326089718395267,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,1.5673147534071126,Prediction
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.0024404423937117,Warning
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.3796661101133605,Measurement
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.047226923919808,Measurement
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1481538796302488,Warning
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.34350890569841486,Measurement
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.1840107302272953,Measurement
+c1ccc(cc1)Nc1ccccc1,-0.017971056790981745,Warning
+c1ccc(cc1)Nc1ccccc1,0.7370982373458622,Measurement
+c1ccc(cc1)Nc1ccccc1,0.8305313021730596,Measurement
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.6837513948960763,Warning
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,Measurement
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1048953348351143,Warning
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.7713430418910647,Measurement
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8617920673318369,Measurement
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.3814637081205254,Warning
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,-0.2268575702887235,Measurement
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.7731424297112764,Measurement
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8700524427193329,Measurement
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0741672736326,Measurement
+c1scc(n1)c1nc2c([nH]1)cccc2,0.42757553094440715,Warning
+c1scc(n1)c1nc2c([nH]1)cccc2,0.7016710119265048,Measurement
+c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,Measurement
+c1scc(n1)c1nc2c([nH]1)cccc2,2.002701007590486,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4955178080498304,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
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3750196575989226,Prediction
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3812862611386483,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
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.13295434753424104,Warning
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8622662052462875,Measurement
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8658866701576757,Measurement
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9153733556264829,Warning
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.49996946581612567,Measurement
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,1.2602062139183252,Measurement
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.6508368017829963,Warning
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.43257365514742613,Measurement
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.3533904493269542,Measurement
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3536464151255507,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,0.7288845774295261,Prediction
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.4839235885214669,Warning
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.8102570997584302,Measurement
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.0293742233117054,Measurement
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2485476482454927,Warning
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.747924056200199,Measurement
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2868960417984983,Measurement
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.306293109598099,Warning
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.7722932179393288,Measurement
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2774401112445704,Measurement
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2324716375593565,Warning
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.925329811075993,Measurement
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,Measurement
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0502734235899835,Measurement
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9116519087740004,Warning
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.4577972175659718,Measurement
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,Measurement
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.384376054498974,Measurement
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7289610559118157,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,1.0558069650022,Prediction
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.8470057415142962,Warning
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.41106754767681414,Measurement
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,Measurement
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0823684740575847,Measurement
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.9113103480153909,Warning
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.44975941346983,Measurement
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,Measurement
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1921944677293754,Measurement
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.057176660428787,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,1.3332962711923355,Prediction
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.4857224535766662,Warning
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,1.130222820427892,Measurement
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0567651727491572,Warning
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8887374863409347,Measurement
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,Measurement
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.189774204881748,Measurement
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6106909271122813,Warning
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.9056337016638656,Measurement
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.3842918746267547,Measurement
+CCNc1nc(NC(C)C)nc(n1)Cl,1.281091144288906,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,1.334274883779086,Prediction
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0657847739835482,Warning
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.8559865342138013,Measurement
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.4395553268068126,Measurement
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.9608949037408564,Warning
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1607797146866263,Measurement
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1692125122974353,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3357845311490986,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
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7277657827120518,Prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.198691351920888,Warning
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.49291359170948634,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1660755529404674,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1831094015116075,Measurement
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1865991709300072,Measurement
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7205711734689186,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,0.6428860538656654,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,1.6489407526760536,Prediction
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.6166215128863648,Warning
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,Measurement
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.2436073474297324,Measurement
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.320922805060734,Warning
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2165895677016367,Measurement
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2182589824272165,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6110778577949099,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,1.4981503249943258,Prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5246491165935192,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,0.5402155092707276,Prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5343825969747069,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
-OC(=O)COc1ccc(cc1C)Cl,1.1504814913912227,Prediction
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.7353686339628376,Warning
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.870954940112042,Measurement
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2716218656999372,Measurement
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.2969236723843232,Measurement
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1472875267497904,Warning
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.086355661467734,Measurement
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.4790581780219383,Measurement
+CN(C(=S)SSC(=S)N(C)C)C,1.2715147619364293,Warning
+CN(C(=S)SSC(=S)N(C)C)C,1.2049058977607419,Measurement
+CN(C(=S)SSC(=S)N(C)C)C,1.3018124301338776,Measurement
+CN(C(=S)SSC(=S)N(C)C)C,1.3202996191280358,Measurement
+CN(C(=S)SSC(=S)N(C)C)C,1.5176696240691985,Measurement
+CN(C(=S)SSC(=S)N(C)C)C,1.6429995095590777,Measurement
+OC(=O)COc1ccc(cc1C)Cl,1.1778277351178637,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)Cn1cncn1,0.9760356991501494,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,0.7617112924980858,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,1.0686805193571414,Prediction
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.0935606058381537,Warning
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.4352511081869822,Measurement
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4649211813101468,Measurement
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.467564135493289,Measurement
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4693393488275133,Measurement
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.069844135049358,Warning
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2984147471171126,Measurement
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.7953374882517812,Measurement
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.092520197266956,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,1.7546132261934178,Prediction
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.0561249350773925,Warning
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.5938005763366871,Measurement
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,Measurement
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,2.0251706470154947,Measurement
+CON(C(=O)Nc1ccc(cc1)Br)C,1.749922622595866,Prediction
 CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Measurement
 CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,Measurement
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.861099197081431,Prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8541604061509095,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,1.066951733248657,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,1.7885657616300024,Prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7817377681324749,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,1.4366578577188656,Prediction
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.4119105451072405,Warning
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.8527257000881574,Measurement
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,2.4090356263428507,Measurement
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.509096238824911,Warning
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6419889676679056,Measurement
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,Measurement
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.718739312944987,Measurement
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.443567711354444,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,1.3537390250015546,Prediction
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.230356335448801,Warning
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.2004664736572608,Measurement
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5472631473134424,Measurement
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.8994226972104038,Measurement
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,2.2462254954430265,Measurement
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.591864709469313,Warning
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.1964063352286556,Measurement
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.2645927430857946,Measurement
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.4675858292993829,Warning
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7122878245565132,Measurement
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.777777917639287,Measurement
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.240900549397756,Warning
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,Measurement
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.9700888950875557,Measurement
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3073538771453435,Warning
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.764850463526756,Measurement
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.0728463034111493,Warning
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.5447895722241949,Measurement
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,Measurement
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.544789572224195,Measurement
+N#Cc1c(Cl)cccc1Cl,0.9597300259798676,Warning
+N#Cc1c(Cl)cccc1Cl,1.7304170139333868,Measurement
+N#Cc1c(Cl)cccc1Cl,1.8376148441427587,Measurement
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.03735602417734,Warning
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7199454660267528,Measurement
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,Measurement
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,2.3072764272991098,Measurement
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.859478314904103,Warning
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.4988448473794327,Measurement
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,Measurement
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,2.197821700327843,Measurement
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.110117823201646,Warning
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.8226655444942998,Measurement
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,Measurement
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.9062282185012702,Measurement
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4779342855807385,Warning
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.56812182123316,Measurement
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.910554141726166,Measurement
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,2.1471176164896835,Measurement
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.375254873797596,Warning
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.0792351019025128,Measurement
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.780101260955034,Measurement
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.1634620368177584,Warning
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.6459107778477526,Measurement
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,Measurement
+CCCSP(=O)(SCCC)OCC,2.692429174044724,Warning
+CCCSP(=O)(SCCC)OCC,1.953075825769965,Measurement
+CCCSP(=O)(SCCC)OCC,1.997013659143215,Measurement
+CCCSP(=O)(SCCC)OCC,2.685458670870119,Measurement
+COP(=O)(OC=C(Cl)Cl)OC,1.968033529086548,Warning
+COP(=O)(OC=C(Cl)Cl)OC,1.98263271644647,Measurement
+COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,Measurement
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.889943003108931,Warning
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0049706079134992,Measurement
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.106487904221944,Measurement
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.2044683711891335,Warning
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.344900000029291,Measurement
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,Measurement
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.1625567716931373,Measurement
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0437217836982895,Warning
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.0701418925937802,Measurement
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.089882745849489,Measurement
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.149323138641405,Measurement
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.9451954997790453,Measurement
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.3204858374336115,Warning
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2770454101830115,Measurement
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9637704559137055,Measurement
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,Measurement
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1583590177532916,Measurement
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.2190565454174904,Measurement
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.409883915227364,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,3.2386342421675964,Prediction
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.3408051631901974,Warning
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,2.1661965219008414,Measurement
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3397903052984275,Warning
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2677429840395533,Measurement
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,Measurement
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.22634517935135,Measurement
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.7271611931101468,Warning
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,2.2516879065790425,Measurement
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8814590299133325,Warning
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.031451678702528,Measurement
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.5085682643170304,Measurement
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7928412068868238,Warning
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.251501873386263,Measurement
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.305860052357369,Measurement
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.819186224245603,Measurement
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.2531860214375015,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,3.298628321529855,Prediction
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.4589022475263778,Warning
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.179450456028215,Measurement
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.244956432365732,Measurement
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.276363751548955,Measurement
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3835770037343176,Measurement
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.5773937472129362,Measurement
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.6742996570840143,Measurement
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.914067866685602,Warning
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,2.3820356307764845,Measurement
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.2841356764907514,Warning
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.3291791803052426,Measurement
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,Measurement
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.656532322530736,Measurement
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.141253678697386,Warning
+CSc1ccc(cc1C)OP(=S)(OC)OC,1.8705356902176227,Measurement
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.587220359179703,Measurement
+CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,Measurement
+CSc1ccc(cc1C)OP(=S)(OC)OC,3.14352487453815,Measurement
+CNC(=O)CSP(=S)(OC)OC,2.2916750697118213,Warning
+CNC(=O)CSP(=S)(OC)OC,1.6613443344212997,Measurement
+CNC(=O)CSP(=S)(OC)OC,2.962374330085281,Measurement
+CNC(=O)CSP(=S)(OC)OC,3.0592942995229597,Measurement
+CCOP(=O)(SC(CC)C)SC(CC)C,2.3718660655737662,Warning
+CCOP(=O)(SC(CC)C)SC(CC)C,3.034055505212864,Measurement
+CCOP(=O)(SC(CC)C)SC(CC)C,3.085640973700997,Measurement
+CCSCSP(=S)(OCC)OCC,3.313057628833817,Prediction
 CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement
-CCOP(=S)(SCSC(C)(C)C)OCC,2.558822312316036,Prediction
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5867067050210915,Warning
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,3.558351987474352,Measurement
+CCOP(=S)(SCSC(C)(C)C)OCC,2.590966880678833,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
diff --git a/data/training-test-predictions.csv b/data/training-test-predictions.csv
index 44dfc34..bbe9cb9 100644
--- a/data/training-test-predictions.csv
+++ b/data/training-test-predictions.csv
@@ -1,35 +1,119 @@
-SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset
-COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.6879561843647223,0.7353868245202645,test-prediction
-COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.5392859574286677,1.3943270321427679,test-prediction
-COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.7153960864733138,0.43848216363610293,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.9841230105681268,0.6395277435766702,test-prediction
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9999740698329931,0.6314381325066862,test-prediction
-OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2847669118955252,0.7326997774877054,test-prediction
-CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.7337346143256055,0.064947993807834,test-prediction
-ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.646480877887512,0.04699814119881973,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7486691451711134,0.04957322190628388,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.5673147534071126,0.734933523477804,test-prediction
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.3750196575989226,0.5308176279335151,test-prediction
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.3457613975775877,0.450582601412739,test-prediction
-ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.7288845774295261,0.3151607391781932,test-prediction
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.0558069650022,0.05710960466473103,test-prediction
-CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.3332962711923355,0.1859350749918529,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.334274883779086,0.16269932953049793,test-prediction
-CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,1.7277657827120518,0.5452980996836738,test-prediction
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6488113179178151,0.5553117679437539,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.6489407526760536,0.42780799842097217,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.4981503249943258,0.2729445667334418,test-prediction
-COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5402155092707276,0.7296603466986918,test-prediction
-OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,1.1504814913912227,0.21148667285874168,test-prediction
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,0.9636674654171898,0.46004882957198745,test-prediction
-Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.7871047528022255,0.6561428066303352,test-prediction
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.0686805193571414,0.4810531503718658,test-prediction
-CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.7546132261934178,0.17486673077985326,test-prediction
-O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,0.861099197081431,0.7282753883204443,test-prediction
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.068969719707985,0.5257529013590105,test-prediction
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.7885657616300024,0.18808373206487605,test-prediction
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.4366578577188656,0.255554685627287,test-prediction
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.3537390250015546,0.7845556491625936,test-prediction
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.2386342421675964,0.9319170322400563,test-prediction
-CCSCSP(=S)(OCC)OCC,3.211485180279816,3.298628321529855,0.08714314125003897,test-prediction
-CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.558822312316036,1.0121482208357455,test-prediction
+SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset,Warnings
+Oc1ccccc1c1ccccc1,-0.4941128329258674,0.2759098864417198,0.7700227193675873,test-prediction,T
+CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,0.8795515700945237,1.2488045451049543,test-prediction,T
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,-0.2923668466362255,1.3612375903932823,1.6536044370295078,test-prediction,T
+COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,0.6999415936954239,0.7473722338509661,test-prediction,F
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,-0.30896704090256666,0.390779379543641,test-prediction,T
+COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.10690988899790645,0.46980690575000544,0.362897016752099,test-prediction,T
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.2693536183661573,1.1294459544478008,test-prediction,T
+COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.5595446739449064,1.4145857486590065,test-prediction,F
+CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.1903762584868273,1.0624529116021808,0.8720766531153535,test-prediction,T
+COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.7075834279284275,0.4306695050912167,test-prediction,F
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.7309597210810816,1.4067747105322361,test-prediction,T
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,0.994646959091926,0.6500516921004693,test-prediction,F
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,-0.1386482374651065,0.48618496833884517,test-prediction,T
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,1.232625562779278,0.869725124196652,test-prediction,T
+CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9898645012726466,0.6213285639463397,test-prediction,F
+ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.4823578716048226,1.0357966320213776,0.553438760416555,test-prediction,T
+CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,0.047431317435423205,0.4457965262339467,test-prediction,T
+CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,0.8345132228822015,0.30899173329049723,test-prediction,T
+Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.7824246337208415,0.24644514528980843,test-prediction,T
+OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2929500791210424,0.7408829447132227,test-prediction,F
+CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,2.56100432134318,1.9691692615438914,test-prediction,T
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.5949156754237579,-0.32865338770538605,0.923569063129144,test-prediction,T
+CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.4071383045723733,0.7765976161530337,test-prediction,T
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.223975750939866,0.5660710887296556,test-prediction,T
+CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.5670369121662234,0.10174970835154806,test-prediction,F
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.6716023589026847,-0.4471938070180259,1.1187961659207106,test-prediction,T
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.1585847083629415,0.46821420862984175,test-prediction,T
+ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.6501836667689258,0.04329535231740589,test-prediction,F
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.7326089718395267,0.03351304857469717,test-prediction,F
+O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.0024404423937117,0.2889939253771274,test-prediction,T
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.1481538796302488,0.38439406166739376,test-prediction,T
+c1ccc(cc1)Nc1ccccc1,0.7838147697594608,-0.017971056790981745,0.8017858265504426,test-prediction,T
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.8012879425395989,0.6837513948960763,0.11753654764352262,test-prediction,T
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.1048953348351143,0.28832778022366345,test-prediction,T
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,1.3814637081205254,0.5598662719052208,test-prediction,T
+c1scc(n1)c1nc2c([nH]1)cccc2,0.8266097485348047,0.42757553094440715,0.3990342175903976,test-prediction,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.4955178080498304,0.6631365781205218,test-prediction,F
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.8442020296654076,1.3812862611386483,0.5370842314732407,test-prediction,F
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,-0.13295434753424104,0.9970307852362227,test-prediction,T
+C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.9153733556264829,0.035285515759257535,test-prediction,T
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.6508368017829963,0.24214525045419388,test-prediction,T
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.3536464151255507,0.458467618960702,test-prediction,F
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.9198156615350678,0.4839235885214669,0.4358920730136009,test-prediction,T
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.2485476482454927,0.2311375992461442,test-prediction,T
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.306293109598099,0.28142644500614944,test-prediction,T
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,1.2324716375593565,0.19643881037211797,test-prediction,T
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.9116519087740004,0.12593139778024842,test-prediction,T
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.7289610559118157,0.31508426069590356,test-prediction,F
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.070034717984175,0.8470057415142962,0.22302897646987874,test-prediction,T
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,0.9113103480153909,0.16169419654931227,test-prediction,T
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.057176660428787,0.05573990923814387,test-prediction,F
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diff --git a/data/training-test-predictions.id b/data/training-test-predictions.id
index b771961..826e12b 100644
--- a/data/training-test-predictions.id
+++ b/data/training-test-predictions.id
@@ -1 +1 @@
-58a306bda8ae8b1fca02fc29
+58a465eea8ae8b6d8b08861f
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv
index 23cf90a..858228c 100644
--- a/data/training_log10-cv-0.csv
+++ b/data/training_log10-cv-0.csv
@@ -1,100 +1,477 @@
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-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1738059844312232,1.2267915364902278,0.3020063985190974,2.045605570343349
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-CCSC(=O)N(CC(C)C)CC(C)C,1.3059015946869588,0.33720440522271905,0.2669331551404108,2.344870034233507
-OC(=O)COc1ccc(cc1Cl)Cl,1.3132228457253756,0.5520671344078197,0.4580219001141508,2.1684237913366005
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3492644508493083,1.1715755542485882,0.4100006609960879,2.288528240702529
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3669962857587108,0.8951787961648487,0.2234758404774262,2.5105167310399956
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-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.39702635178543,1.5738792912533845,0.6263982746651467,2.1676544289057134
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-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5428097494483122,1.598814644976232,0.3690843553729859,2.7165351435236387
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-[S]C(=S)NCCNC(=S)S[Mn],1.5980898153536156,0.597669823868334,1.3265266418792125,1.8696529888280187
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+SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
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+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2150690701277664,1.2841971462426878,0.23715967344995526,2.1929784668055774,T
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2209429928280708,2.170818490231342,0.5402835133674836,1.901602472288658,F
+Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,1.2238220775693385,0.6216929651431873,,,T
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.228432052031808,1.5762300113736614,1.2021256847012385,1.2547384193623774,F
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.2284723764356964,0.9654517529015312,-0.004194308614733577,2.4611390614861266,T
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2314086184438868,0.3629004385826259,0.8929876228710214,1.5698296140167523,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.233077053808205,0.926061809364747,0.07018944388058657,2.3959646637358234,T
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.25544118775046,1.2479822997809782,-0.06527324504721088,2.576155620548131,T
+OC(=O)C(Oc1cccc(c1)Cl)C,1.2601854596411195,0.30236968685337956,0.18545169433146214,2.334919224950777,F
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2616098381603902,2.0392344018800066,0.4400635172149088,2.0831561591058714,T
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2686302054085812,2.170831362029858,-0.4930881830724716,3.030348593889634,T
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.273899006059944,0.6942188487450178,0.8816478918173811,1.6661501203025069,T
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.28070198580552,1.1772175409292547,-0.05188989000673683,2.6132938616177768,T
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2813524106295835,1.0360328271872385,0.2539525254904835,2.3087522957686835,T
+ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.28324173463251,2.0980543258392204,0.028691715876387303,2.5377917533886327,T
+OC(=O)COc1ccc(cc1Cl)Cl,1.28636490550173,0.5520671344078197,0.3642390669080484,2.208490744095412,F
+CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.2883279692827443,1.8152234217491505,0.9030759600267806,1.673579978538708,T
+CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.2927290325290373,1.7930123052435918,0.1258691581938416,2.4595889068642327,F
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3009949082353307,3.2319615946008633,-0.15588343769143576,2.757873254162097,T
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.3046587209747293,1.9272355789492495,0.31766640224992304,2.2916510396995355,T
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.3085258012882623,1.1201303088977508,0.4275694190359266,2.189482183540598,T
+CCN(C(=O)SCC)C1CCCCC1,1.3087541344133886,1.8560488835760365,0.023562033545901473,2.5939462352808755,T
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3141149344414507,1.2174242750644266,0.03132618173232782,2.5969036871505735,T
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3154220697489662,1.764850463526756,0.46400095345739845,2.166843186040534,T
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3172091747043413,1.896880746454286,0.5801199636866521,2.0542983857220305,T
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.3179571434822488,0.1399076639183564,0.28182693193702146,2.354087355027476,T
+CN(C(=S)SSC(=S)N(C)C)C,1.3227318854000822,1.3202996191280358,-0.3672268270783263,3.012690597878491,T
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.324435650388782,0.596057844345424,0.9326222021762092,1.7162490986013548,T
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
+S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.341950696551457,0.2627675885591969,-0.3788955223929369,3.0627969154958508,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3422612151417739,1.1715755542485882,0.059560775114761544,2.624961655168786,F
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.3446291023957206,0.6903704997330997,0.0856422020101062,2.603616002781335,T
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
+COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.3454715129783923,1.0796261914480385,0.045248309038367074,2.6456947169184177,T
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.347259600148993,-0.2923668466362255,-0.47333219601831256,3.1678513963162986,T
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.3477391807557222,1.0114633380715627,0.24104280059481753,2.454435560916627,T
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3484981708712216,1.8250684064715574,0.5836153880399524,2.1133809537024906,F
+CNC(=O)Oc1cc(C)cc(c1C)C,1.3501386972151477,0.5137821153320272,0.23812108210715133,2.462156312323144,T
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3547299266077777,1.1473611962004826,0.6562557569176694,2.053204096297886,F
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3593514898164043,1.6308806632155042,0.09636575405078851,2.62233722558202,T
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3626637807370368,0.9758017677931314,0.49245162052364977,2.2328759409504237,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.363642577078404,1.2211327542550814,0.35565218928425035,2.371632964872558,F
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.3650313532572707,1.6507613373118732,-0.2877293060614905,3.017792012576032,T
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.3661638595321612,1.0174100489993485,0.45235493015759753,2.2799727889067247,T
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3700661502138063,1.550259406220714,-0.190574223157165,2.9307065235847776,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.3720695295195757,1.5738792912533845,0.6212725864177974,2.122866472621354,F
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3754671185859446,0.8951787961648487,0.26149675214629675,2.4894374850255927,F
+Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
+Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3845865683646084,1.549581519063189,0.7714683006440143,1.9977048360852026,F
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3883360769811892,0.8442020296654076,1.1567475586207778,1.6199245953416006,F
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3889313076921355,1.750413334955077,-0.6948612293998797,3.4727238447841504,T
+CNC(=O)Oc1ccccc1OC(C)C,1.3940773504139936,0.6305406884193396,0.10065103730225355,2.6875036635257334,T
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.4023042366254943,1.825126471112583,0.5839806279379554,2.2206278453130333,T
+Oc1ccc(cc1Cl)C(C)(C)C,1.4121937831789009,-0.06807448990764815,0.05752944464051302,2.7668581217172887,T
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4237162949891775,1.2716218656999372,,,T
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.432107954835368,1.7450328710979002,-0.39949461749948845,3.2637105271702245,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4421351230871007,1.876475019057268,0.4580735928591597,2.4261966533150416,T
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4453284791168886,1.6922125433461526,0.43454793480949117,2.456109023424286,F
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4490313019657983,0.5227050622218726,0.8671685270937352,2.0308940768378614,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4490390464970837,1.5561583389288367,0.7352968908324545,2.162781202161713,F
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.459479070701539,1.1046327112266383,0.3516558264115599,2.567302314991518,T
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4612083984869066,2.1597809534601558,0.6909781198965774,2.231438677077236,F
+CCCN(C(=O)SCc1ccccc1)CCC,1.4613317213177317,2.03861687869583,0.5455747532863391,2.377088689349124,T
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.4814487097541158,1.302657301989526,0.4611232080739689,2.5017742114342627,T
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.4837488283666957,1.1449627881453102,0.25979980789932067,2.707697848834071,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5034254376374248,0.8323812299293085,0.7263047034905764,2.280546171784273,F
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.508455023314137,2.1221450940410347,-0.3873181437358437,3.4042281903641176,T
+CNC(=O)ON=CC(SC)(C)C,1.508671416144349,3.279352906359489,1.0943976768093868,1.9229451554793113,T
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.5132929819371366,1.2735988378970775,0.5418239827189205,2.4847619811553527,T
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.5209218968983802,1.187507779053734,0.3689282156240792,2.672915578172681,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5272433143750486,1.225205758260884,1.174958351827341,1.8795282769227561,F
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5296762804812354,1.598814644976232,0.25966462474716034,2.79968793621531,F
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5381556573189707,0.14495892528589976,0.2089666386398492,2.8673446759980923,F
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.545644931889712,2.0307005985741227,0.5399236740412849,2.5513661897381392,F
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
+CN(C(=O)Nc1ccc(cc1)Cl)C,1.5740790769674324,0.2011767757795997,0.3007193646659856,2.847438789268879,T
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5867895803152774,2.2845565889047834,0.8659451336768269,2.307634026953728,F
+[S]C(=S)NCCNC(=S)S[Mn],1.5873651259873895,0.597669823868334,1.1829855492271981,1.991744702747581,F
+CCSC(=O)N(CC(C)C)CC(C)C,1.592847086825267,0.33720440522271905,0.14249136233367787,3.0432028113168563,T
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6100269289170634,1.549581519063189,1.0939460942807688,2.126107763553358,F
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.611070081756308,2.309954619710552,0.8676900203847939,2.354450143127822,F
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.616018927130416,3.558351987474352,0.5194935558586364,2.7125442984021957,T
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.623422991571652,1.4025399993727952,0.3354667397035842,2.91137924343972,T
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6298407164228201,0.3241850105488455,-0.017911425915899226,3.2775928587615395,T
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6395245122299154,1.6042019938366077,0.7281642318578252,2.5508847926020053,F
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6402776625437907,1.3639034458432429,,,T
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6473166785089308,1.5566118285721733,-0.14202039009540446,3.436653747113266,T
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6645565214229054,1.0357262236334814,0.6620585277059081,2.6670545151399025,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6676911600448125,2.7014962455330385,0.6695741765550056,2.6658081435346195,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.6873850538685804,2.303556236861001,0.6129123022656104,2.7618578054715504,T
+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.688201927013009,1.425436324184721,-0.17211237644114363,3.548516230467162,T
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.701903276892398,2.0557292560677216,0.27688401294970877,3.1269225408350874,T
+CCCN(C(=O)SCC)CCC,1.7115469750830319,1.1011057762548884,0.7149602608927461,2.7081336892733177,T
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7234267827506646,1.182467683028378,0.8516830597094538,2.5951705057918755,F
+CON(C(=O)Nc1ccc(cc1)Br)C,1.7361221399771722,1.5797464954135645,0.48858875697210546,2.983655522982239,F
+C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.7379002714577032,1.6960699357246314,,,T
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.7485279268247795,2.305860052357369,0.5101270263701789,2.98692882727938,T
+Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.7493954654385204,1.4703900101310987,1.0083818315366868,2.4904090993403543,T
+CSCC(=NOC(=O)NC)C(C)(C)C,1.755762332169698,1.5609358621389502,0.603698062296858,2.907826602042538,T
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7720590706684491,1.6004820295651263,0.9793326711352219,2.5647854702016764,F
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7768440966801184,2.1159129945213895,1.3531357810711007,2.2005524122891362,T
+CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7890488018247308,1.7106563548813654,,,T
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.8141783662766509,1.7796314025521536,0.8426324246181899,2.7857243079351117,T
+Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8227139070511844,1.0855457707987952,0.0861605331578712,3.5592672809444976,T
+CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.850102257682571,2.3796869305976593,0.512625738130547,3.187578777234595,F
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diff --git a/data/training_log10-cv-0.id b/data/training_log10-cv-0.id
index 4a3a1ec..0b25342 100644
--- a/data/training_log10-cv-0.id
+++ b/data/training_log10-cv-0.id
@@ -1 +1 @@
-58a306d6a8ae8b212dcf11f1
+58a46607a8ae8b702e1b72c8
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv
index 226e5ee..83a6e67 100644
--- a/data/training_log10-cv-1.csv
+++ b/data/training_log10-cv-1.csv
@@ -1,99 +1,478 @@
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-CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8854430922488048,1.253093479525902,-0.06331177548445188,1.8341979599820615
-CCSC(=O)N1CCCCCC1,0.8871157093057233,1.5367491723403042,-0.2797384558560406,2.0539698744674872
-Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.932127966504802,1.4237162949891773,-0.05245178414146956,1.9167077171510736
-CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9607654770388614,0.9654517529015312,0.32720660375034827,1.5943243503273745
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-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.9957458449505873,0.6990959232648295,-0.11073567963559239,2.102227369536767
-CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0025319682304328,0.36853593732630685,-0.1470349837265199,2.1520989201873855
-COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.018617710205671,0.34459526699145665,0.08695419919871661,1.9502812212126255
-OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0423643522103792,1.4073569873961393,-0.47459650016547217,2.5593252045862305
-OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0434239900090239,1.112916569666931,-0.4417339929238311,2.528581972941879
-NC(=N)NCCCCCCCCNC(=N)N,1.046904900541644,1.0914077611524307,0.6024978100381186,1.4913119910451693
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.065580587089146,1.5947226210669956,0.4637497132041484,1.6674114609741435
-OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0803355604159302,1.5913530743442346,-0.09544597671889532,2.2561170975507556
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.093756761539861,1.5497336697290072,0.3417001334831383,1.8458133895965836
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1251341708050022,2.3457079184197034,0.5567196088996671,1.6935487327103373
-OC(=O)COc1ccc(cc1C)Cl,1.1300715902953602,1.3619681642499644,-0.3928808207623249,2.653024001353045
-COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.140350096424813,0.8409745087750948,-0.15906866486714555,2.4397688577167713
-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1687137375772116,1.2267915364902278,0.442963891184023,1.8944635839704003
-CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1962965935433945,1.4910530201781254,0.2952203028004401,2.097372884286349
-CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2078108177156763,2.170818490231342,0.46028992433000593,1.9553317111013468
-CCCN(C(=O)SCC)CCC,1.2181208342441197,1.1011057762548884,-0.5366844291118507,2.97292609760009
-CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2267892522452761,0.446231021019864,0.059070044179798,2.394508460310754
-CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.2290584642368096,1.5762300113736614,1.2017561724094663,1.256360756064153
-OC(=O)C(Oc1cccc(c1)Cl)C,1.2688868701917368,0.30236968685337956,0.3043608891206412,2.2334128512628326
-CNC(=O)Oc1cc(C)c(c(c1)C)C,1.272568405830823,1.286098038116031,-0.18000203188304198,2.725138843544688
-OC(=O)COc1ccc(cc1Cl)Cl,1.2940536702099834,0.5520671344078197,0.3747254683044451,2.2133818721155216
-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.307968555194375,1.8250684064715574,0.6457831402199155,1.9701539701688344
-CCSC(=O)N(CC(C)C)CC(C)C,1.3176810455469876,0.33720440522271905,0.16931613118438915,2.466045959909586
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3410620100937982,1.1715755542485882,0.05999749578898128,2.622126524398615
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3653813446023095,1.549581519063189,0.8188742574761888,1.9118884317284301
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3793884865951995,0.8442020296654076,1.1366953113639247,1.6220816618264744
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.400290210280719,0.8951787961648487,0.2664802078726458,2.5341002126887924
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.406640920274055,1.5561583389288367,0.6127107129295228,2.2005711276185873
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4138993066545986,2.138294674164148,0.5423466210077708,2.2854519923014265
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4241136067719982,1.5738792912533845,0.7382120946330134,2.110015118910983
-CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4522720983578052,1.6922125433461526,0.4250157646187651,2.4795284320968456
-CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.467812596328255,2.1597809534601558,0.5500010433463091,2.3856241493102006
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4833009345009622,0.8323812299293085,0.6545171788417207,2.3120846901602037
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.4933798777263922,1.225205758260884,1.038021442245198,1.9487383132075864
-COC(=O)Nc1nc2c([nH]1)cccc2,1.5423004503450832,0.14495892528589976,0.3031609568942335,2.7814399437959327
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5600158134970257,1.598814644976232,0.28652565860942425,2.8335059683846273
-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.578759944445773,2.2845565889047834,0.9052269084437082,2.2522929804478378
-[S]C(=S)NCCNC(=S)S[Mn],1.598089815353616,0.597669823868334,1.2691929083833997,1.9269867223238324
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6015245366090984,2.309954619710552,0.8160849390186764,2.3869641341995207
-CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.606001016974945,1.549581519063189,1.138191844665517,2.073810189284373
-CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6192213500716994,1.6042019938366077,0.7549829911066055,2.4834597090367936
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6307594953831186,1.2211327542550814,0.6861175644528081,2.5754014263134293
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-Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6696069536776386,1.0357262236334814,0.5692653267315289,2.7699485806237485
-CON(C(=O)Nc1ccc(cc1)Br)C,1.7348206757027769,1.5797464954135645,0.5087961919000095,2.9608451595055443
-CCNc1nc(NC(C)C)nc(n1)Cl,1.8004917568753196,1.1473611962004826,1.1700073376559643,2.430976176094675
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8544388171886226,1.9591604053146598,1.6257768521215825,2.0831007822556624
-CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.857166570019257,2.3796869305976593,0.1919247243015445,3.5224084157369697
-CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.8579692742920217,2.3796869305976593,-0.0882655157655905,3.804204064349634
-O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.927806431227453,1.8510890068906436,1.6680194216191897,2.187593440835716
-CCNc1nc(NCC)nc(n1)Cl,1.9996561418144898,1.5929887382061456,1.1295855648969666,2.869726718732013
-COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2669139426386247,2.67993684040502,0.3836651127368931,4.150162772540356
-CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4227546396361834,2.1632497125104866,1.3599539204685467,3.48555535880382
-COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.427757642463682,3.0223586898833017,1.1891520929913195,3.6663631919360444
-CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.512306381495352,2.3806193392221147,1.5470183885383975,3.4775943744523063
-CCSCSP(=S)(OCC)OCC,2.790882716310415,3.211485180279816,1.9632813663657116,3.6184840662551183
-COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.8325650714917345,2.574873529491226,1.403562824560694,4.261567318422776
-OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.8584341426066855,2.804590566004922,2.2424799337925334,3.4743883514208376
-CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.242009158195384,2.30671720992754,1.7565807831170788,4.727437533273688
+SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
+OCC(CCl)O,-1.562054152403093,1.28425735093239,-2.5340531054797344,-0.5900551993264519,T
+OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-0.9779954553320698,-0.1491266997426143,,,T
+C=Cc1ccccc1,-0.9550898062018535,-0.43719545247852387,,,T
+CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.915916703376741,-1.2234180569052944,-2.334973894063592,0.5031404873101095,T
+CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.9083542414730259,-1.2981322917796099,-2.313687378597181,0.4969788956511292,T
+CCOC(=O)c1ccccc1C(=O)OCC,-0.8110808667157846,-1.300073495267144,-1.701959844029831,0.0797981105982617,F
+COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,-0.6359842393783978,0.7609258617641064,-1.6991292201388357,0.4271607413820403,T
+Oc1ccc(c(c1)C(C)(C)C)O,-0.5963210138378313,-0.1315224289130697,-1.550678837345413,0.3580368096697504,T
+CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.5764201621107051,0.00221620394895718,-1.7012048731209592,0.5483645488995491,T
+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.5448837824114308,1.5677685143097857,-1.5101039265955845,0.42033636177272293,T
+CN1N(C)C(CC1c1ccccc1)c1ccccc1,-0.5117151014692279,0.3050966001866355,-0.7564799544906302,-0.2669502484478257,T
+CCCOC(=O)c1ccc(cc1)O,-0.4872156955524524,-0.9203372888854956,-1.7014988829411404,0.7270674918362354,T
+Oc1cccc2c1nccc2,-0.4788724271582519,0.00650645523101598,-1.1852224375121265,0.22747758319562267,T
+CC(Cc1ccccc1)N,-0.4617409712038057,1.4320213492988039,-1.1856009124545601,0.2621189700469488,T
+CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.4477056930168912,0.7526160071097443,-1.2447550994104928,0.34934371337671044,F
+N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,-0.444391118239584,0.3475367308737387,,,T
+Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.444391118239584,-0.8280021578068849,,,T
+CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4351641567538741,0.29065370490612896,-2.2821150281351947,1.4117867146274468,T
+C[N]1(C)CCCCC1,-0.4198738509740628,-0.11839701195157529,-1.9192767093683685,1.0795290074202426,F
+CCCCOCC(OCC(O)C)C,-0.4159590780568503,0.17218502835569832,-1.6011860738366792,0.7692679177229786,T
+CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.4154209884906512,-0.1774499209718248,-1.8567474549314515,1.025905477950149,T
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.4090829913893608,0.6716023589026847,-1.7943465470466229,0.9761805642679013,T
+ClCC[N+](C)(C)C.[Cl-],-0.3833387371318723,0.10193883123023993,-0.9674719647549804,0.20079449049123588,T
+Nc1ccc(c(c1)N)O,-0.3733122046862289,0.6959836634792338,-1.8622407327748898,1.1156163234024319,T
+Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3722069100826829,0.26105304667829976,-1.1405297824735272,0.3961159623081615,T
+OCC(C1OC(=O)C(=C1O)O)O,-0.371381323159213,-1.0921270756293922,-4.808440023933355,4.0656773776149295,T
+OCC(CO)O,-0.3493597635935485,-1.8735472827377653,-1.6846606046033923,0.9859410774162954,T
+Oc1ccccc1,-0.3478349320917927,-0.5629111450476486,-1.664222529416954,0.9685526652333684,T
+CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.33439553322568216,-0.6072297750805989,-2.355319128856811,1.686528062405447,T
+CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,-0.32011299883093697,0.5949156754237579,-1.0326731115121746,0.3924471138503007,T
+OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.30263735252917623,0.08181233864107436,-1.208942122320849,0.6036674172624966,T
+CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,-0.3024152984980053,0.6595162253742823,-1.3783959224196756,0.773565325423665,T
+CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.2887558242367522,-0.3335681749239878,-2.0965050078972136,1.5189933594237093,F
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+NCC(c1ccc(cc1)O)O,-0.208679676259417,-0.21274676478407128,-1.6225027666262786,1.2051434141074446,T
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+CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.16783998700198743,1.6306542448653294,,,T
+COC(=O)c1ccc(cc1)C(=O)OC,-0.15761138869665958,0.19130299738850176,-1.779414059679472,1.4641912822861531,T
+CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.1522018913313945,-0.9503599855766129,-1.9989940442493463,1.6945902615865573,T
+COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,-0.13650340022880764,1.1443173332617613,,,T
+COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.11569164838200391,1.4860902121726176,-0.8371141308655057,0.6057308341014978,T
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.1074538058615325,0.8640764377019816,-0.686007585665402,0.47109997394233694,T
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+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1660092245480316,1.2267915364902278,0.3848161814363342,1.947202267659729,F
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1670081246523443,0.3390107151296022,0.08568890870213774,2.248327340602551,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1682574555959913,0.926061809364747,-0.0928057693572617,2.429320680549244,T
+OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1688052296398908,1.4073569873961393,-0.5345228213777837,2.8721332806575655,T
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1770490770015483,1.2473140302104877,-0.3262626755610485,2.680360829564145,T
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.1778376147184715,0.4254131908061819,-0.05084591673153427,2.406521146168477,T
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1779833780860571,1.286098038116031,-0.5048425816136548,2.860809337785769,F
+ClCC(=O)N(c1ccccc1)C(C)C,1.1810765655255622,0.9639702693434566,0.07423266221090241,2.287920468840222,T
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1841122944070768,1.4266525603430633,0.0850060366070493,2.2832185522071042,T
+Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.191856528193535,1.1201303088977508,0.36616402135689796,2.017549035030172,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1943956010363483,1.1745924772260374,0.1630092266515939,2.2257819754211026,T
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.1961318672460362,1.8250684064715574,0.5948499828526869,1.7974137516393855,F
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1995020183201524,-0.3621619134969115,0.6448873474058288,1.754116689234476,T
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2020510049711646,1.3763449924968219,0.3170699162639308,2.087032093678398,T
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2026099613693444,1.4910530201781254,0.38617952807604183,2.019040394662647,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2046567083253192,2.138294674164148,0.1943772740681453,2.214936142582493,F
+Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.208298422140969,0.6903704997330997,-0.2741427903159781,2.690739634597916,T
+OC(=O)COc1ccc(cc1Cl)Cl,1.2094585817703143,0.5520671344078197,0.05786931135561568,2.361047852185013,F
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.21042690349154,1.0360328271872385,0.24535577472254855,2.1754980322605313,T
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2161039898736767,0.7637598179628551,0.2002403034860647,2.231967676261289,T
+CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.2281387191960977,1.5762300113736614,1.20060061053812,1.2556768278540755,F
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2290551674289734,2.170818490231342,0.5526398865027078,1.905470448355239,F
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.2327312252515152,1.2841971462426878,-0.12310809840395054,2.588570548906981,T
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.23566764136234,0.3629004385826259,0.8522651655430944,1.6190701171815856,T
+CNC(=O)ON=CC(SC)(C)C,1.2550360934091178,3.279352906359489,0.9475664539882744,1.5625057328299612,T
+CSCC(=NOC(=O)NC)C(C)(C)C,1.2572005749894548,1.5609358621389502,0.9155216676476756,1.598879482331234,T
+CN(C(=O)Nc1ccc(cc1)Cl)C,1.2582207994906025,0.2011767757795997,-0.2984572830929564,2.8148988820741616,T
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2601783335079046,1.2479822997809782,0.019571999687918007,2.500784667327891,T
+OC(=O)C(Oc1cccc(c1)Cl)C,1.2618965175984633,0.30236968685337956,0.22604368871089053,2.297749346486036,F
+CCCN(C(=O)SCc1ccccc1)CCC,1.2631574191612907,2.03861687869583,0.22784915709144804,2.298465681231133,T
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.2703827797125486,0.596057844345424,0.4017771096029036,2.1389884498221936,T
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2722593193305378,1.0174100489993485,0.5230333887406285,2.021485249920447,T
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.2738014300381526,1.0248666645919495,-0.3194478102514928,2.867050670327798,T
+Clc1ccccc1,1.273829538570302,-0.027797943350299427,-0.27022127493525194,2.817880352075856,T
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.278775222827862,1.6308806632155042,-0.29392052674583447,2.8514709724015583,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.27948027173574,1.2211327542550814,0.6440465470619947,1.9149139964094855,F
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.2798762471959901,0.2627675885591969,-0.5651766811383006,3.124929175530281,T
+CCSC(=O)N1CCCCCC1,1.2800549432398853,1.5367491723403042,-0.8151861404647207,3.3752960269444916,T
+CCN(C(=O)SCC)C1CCCCC1,1.2811733149672495,1.8560488835760365,-0.003913306991630172,2.566259936926129,T
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.2967264196382078,0.1399076639183564,0.3066321356656124,2.286820703610803,T
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2989841431233673,1.5695540488911521,0.23894186165533382,2.3590264245914008,T
+CN(C(=S)SSC(=S)N(C)C)C,1.3029150772609548,1.3202996191280358,-0.3547430126883795,2.9605731672102893,T
+CCSC(=O)N(CC(C)C)CC(C)C,1.313795747317936,0.33720440522271905,0.11022305716809888,2.5173684374677734,F
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3191749236564025,1.896880746454286,0.22790221957391443,2.4104476277388907,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.3216494490394073,1.876475019057268,0.3411398037466101,2.3021590943322043,T
+CCCN(C(=O)SCC)CCC,1.3316020537979132,1.1011057762548884,-1.4205173862660152,4.083721493861842,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.333264389001443,1.1715755542485882,0.30273094754532415,2.363797830457562,F
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3356624496273612,1.750413334955077,-0.7111068070845956,3.382431706339318,T
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3372149354217406,1.2174242750644266,0.01890895966935413,2.6555209111741274,T
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
+S=C1NCCN1,1.34157008240595,2.611330536023378,,,T
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
+CNC(=O)Oc1cc(C)cc(c1C)C,1.3466155555506996,0.5137821153320272,0.213173047120659,2.4800580639807404,T
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3490626157317906,1.764850463526756,0.3993220908136319,2.2988031406499494,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.3509121513917643,1.5561583389288367,0.6991713699211878,2.002652932862341,F
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3538117025863872,1.1473611962004826,0.6016898898972765,2.105933515275498,F
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.363355296773234,1.9272355789492495,0.4517142020561258,2.274996391490342,T
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3637848615543258,3.2319615946008633,0.07258525266157467,2.6549844704470766,T
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.3639017282855748,0.9654517529015312,-0.10052734921642803,2.8283308057875773,T
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3685278897258155,1.549581519063189,0.8441163357963815,1.8929394436552496,F
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.3732433516930311,2.1221450940410347,-0.29734572771621925,3.0438324311022815,T
+Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
+Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3785650510404346,0.8442020296654076,1.1159418423064202,1.641188259774449,F
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3787441703682592,1.6922125433461526,0.08925511026049393,2.668233230476025,F
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.380057681275478,1.187507779053734,0.32211203241967135,2.4380033301312842,T
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
+CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,1.3858391057784551,1.1560388165278184,,,T
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3982248485462654,-0.2923668466362255,-0.30038223380721263,3.0968319308997434,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.402550866624028,1.5738792912533845,0.6340780487722517,2.1710236844758044,F
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.4055237516110035,0.446231021019864,0.07594336385246159,2.7351041393695454,F
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.431586431146817,2.1597809534601558,0.3588135750220094,2.5043592872716243,F
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.4326132062166568,1.7450328710979002,-0.33328216896683704,3.1985085814001506,T
+Oc1ccc(cc1Cl)C(C)(C)C,1.4366886445144822,-0.06807448990764815,0.286633338124366,2.5867439509045984,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.449988220676582,2.3457079184197034,0.5494251328204063,2.350551308532758,F
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4510606393043293,1.550259406220714,-0.33890653409894167,3.2410278127076,T
+CNC(=O)Oc1ccccc1OC(C)C,1.4575298912912729,0.6305406884193396,-0.05707671255115465,2.9721364951337,T
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4620039855912044,0.5227050622218726,0.9665974080122757,1.957410563170133,T
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.4754663293193255,1.825126471112583,0.6608739111388502,2.290058747499801,T
+Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4766185534363163,1.7796314025521536,0.5989985281473377,2.354238578725295,T
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.484208828122196,2.0392344018800066,0.694039562933102,2.27437809331129,T
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.4921449944625174,1.3639034458432429,-1.209165792143244,4.193455781068279,T
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.4947226357231929,1.895001050700366,-1.39537676440935,4.384822035855736,T
+CNC(=O)ON=C(C(=O)N(C)C)SC,1.5007474365352325,1.6507613373118732,-0.14020929060635723,3.141704163676822,T
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.5020265313166423,1.0114633380715627,,,T
+CCNc1nc(NCC)nc(n1)Cl,1.5058622250285425,1.5929887382061456,0.4043511201122907,2.607373329944794,F
+CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.5105114118801124,1.6042019938366077,0.13246600041447265,2.888556823345752,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5170518172644891,2.7014962455330385,0.44754293275853696,2.5865607017704413,T
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.5179908022488118,1.2735988378970775,0.6618376139646898,2.374143990532934,T
+CON(C(=O)Nc1ccc(cc1)Cl)C,1.5334891249201694,2.0307005985741227,0.45387360258519016,2.613104647255149,F
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.5498961257214008,1.1449627881453102,0.30525321047442744,2.794539040968374,T
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.554972547592156,1.598814644976232,0.360323073969369,2.749622021214943,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5562130153196212,1.225205758260884,1.0896531732766148,2.0227728573626274,F
+COC(=O)Nc1nc2c([nH]1)cccc2,1.5615394691404836,0.14495892528589976,0.1260265272471699,2.9970524110337973,F
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5814839119711888,2.2845565889047834,0.8565814831482225,2.306386340794155,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5938373699744959,0.8323812299293085,0.8720291625801707,2.315645577368821,F
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.5998031403980155,2.309954619710552,0.8375085423166332,2.362097738479398,F
+CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.6042608292025762,1.3926307718235211,,,T
+[S]C(=S)NCCNC(=S)S[Mn],1.6129393852453136,0.597669823868334,1.1293507810045167,2.0965279894861104,F
+CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.6138493922284476,1.4025399993727952,0.2561728919355133,2.971525892521382,T
+CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6167544222317547,1.549581519063189,1.1071905315072859,2.1263183129562235,F
+CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.6241001294944115,0.816844084565987,,,T
+c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6272726716846713,1.7379002714577032,,,T
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.6324948478999886,1.302657301989526,1.0259309109805832,2.239058784819394,T
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.6384984755122651,1.5566118285721733,0.11461700915099438,3.162379941873536,T
+Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.6412606221990138,0.3241850105488455,-0.17707645684755335,3.459597701245581,T
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6617221957108526,3.558351987474352,0.748016644730458,2.575427746691247,T
+Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6656854544898052,1.0357262236334814,0.5376643162478685,2.793706592731742,F
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.6676038801252722,0.2957207588154646,1.2580580184096288,2.0771497418409153,T
+COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.6857536249747298,0.9758017677931314,0.8070232170823327,2.564484032867127,T
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.69830669127486,1.1046327112266383,,,T
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diff --git a/data/training_log10-cv-1.id b/data/training_log10-cv-1.id
index 915bf98..50b3b35 100644
--- a/data/training_log10-cv-1.id
+++ b/data/training_log10-cv-1.id
@@ -1 +1 @@
-58a307dda8ae8b232c684047
+58a46906a8ae8b7760997846
diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv
index 9f4f83b..46e9b35 100644
--- a/data/training_log10-cv-2.csv
+++ b/data/training_log10-cv-2.csv
@@ -1,100 +1,478 @@
-SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
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-CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1828965862316103,1.2267915364902278,0.5115920921016062,1.8542010803616145
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-CCSC(=O)N(CC(C)C)CC(C)C,1.3411935450348622,0.33720440522271905,0.07121779051530974,2.6111692995544145
-O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3520609627577913,1.1715755542485882,0.031484984731280585,2.672636940784302
-CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3567580079773038,0.8951787961648487,0.31777033299483937,2.3957456829597685
-CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.364144558983451,1.549581519063189,0.6784227436388685,2.0498663743280336
-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3794964439460404,0.8442020296654076,1.1229316984783138,1.636061189413767
-N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4030812331325997,2.138294674164148,0.2962543719596751,2.5099080943055245
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-CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5543689690137,2.2845565889047834,0.8258778692648472,2.2828600687625524
-COC(=O)Nc1nc2c([nH]1)cccc2,1.5672359292256253,0.14495892528589976,0.4375302967367667,2.6969415617144836
-O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5739088335859583,1.598814644976232,0.3066026967733091,2.8412149703986076
-N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6093541340303636,2.309954619710552,0.8826476739538424,2.336060594106885
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-CON(C(=O)Nc1ccc(cc1)Br)C,1.7571679113543246,1.5797464954135645,0.5604334581110146,2.9539023645976346
-CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7753929686891388,1.6004820295651263,0.8970922541735924,2.6536936832046853
-O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8547778421020618,1.9591604053146598,1.5938586082589188,2.1156970759452047
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+SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high,Warnings
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+CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-1.0031348691849065,1.5677685143097857,-1.9346467872831545,-0.07162295108665839,T
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+OCC(CO)O,-0.8949809764434643,-1.8735472827377653,-2.57893374562612,0.7889717927391914,T
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+CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.7998288596493326,0.00221620394895718,-1.9960593880440536,0.3964016687453884,T
+COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.690095753465162,0.6716023589026847,-1.9430338992971912,0.5628423923668672,T
+COC(=O)c1ccc(cc1)C(=O)OC,-0.6671884433070492,0.19130299738850176,-1.8966674770807765,0.5622905904666782,T
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+Oc1ccccc1,-0.45578047061866245,-0.5629111450476486,-1.8573619935160988,0.945801052278774,T
+OCC(C1OC(=O)C(=C1O)O)O,-0.451962525872906,-1.0921270756293922,-4.777890394802789,3.8739653430569767,T
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+Nc1ccc(c(c1)N)O,-0.4041360853999684,0.6959836634792338,-1.5395612056215355,0.7312890348215986,T
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+[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.990713060737669,2.0552459785864565,-0.08076948707221476,2.062195608547553,T
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+NC(=N)NCCCCCCCCCCCCOC(=O)C,1.1100512435324745,0.9931062920520995,0.6480358119186933,1.5720666751462558,T
+Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1108623134232818,1.4555533513757934,-0.032141104039872026,2.2538657308864356,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1111775377357132,1.3989182722159768,0.17504253103868483,2.0473125444327414,T
+O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,1.1135392287355987,1.6278800180616648,-0.06563877291740217,2.2927172303885994,T
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.1155274479137651,1.4662426584017179,0.3398156322703999,1.8912392635571305,T
+CNC(=O)O/N=C(\SC)/C,1.120826696113852,0.9267583523880014,0.6996783131342005,1.5419750790935036,F
+S=C1NCCNC(=S)S[Mn+2]S1,1.1218466467265809,0.9643301653483193,-0.01650265551830521,2.260195948971467,T
+OC(=O)COc1ccc(cc1C)Cl,1.1223150857064612,1.3619681642499644,-0.32731796439158334,2.5719481358045058,F
+CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,1.1234346310685845,0.7554012986711326,0.29738844384712226,1.9494808182900467,T
+CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.1255045131185748,1.2841971462426878,-0.10798814034026583,2.3589971665774154,T
+CCOC(=O)C1OC1(C)c1ccccc1,1.1310701568286194,0.0713276803117519,0.5819245377085509,1.680215775948688,T
+CNC(=O)ON=C(SC)C,1.13189559673138,1.0595589658676712,0.40893749954524605,1.854853693917514,F
+Cc1cc(C)nc(n1)Nc1ccccc1,1.1389837208982658,-0.04497070529276922,-0.6838776790887788,2.9618451208853105,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1406421160841467,0.3390107151296022,0.13218233793361467,2.1491018942346787,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1421785635408257,2.3457079184197034,0.3952264840901609,1.8891306429914905,F
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1422160176883542,1.2827069197448362,0.043739934065814,2.2406921013108945,T
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1428852673887482,1.1745924772260374,0.25085084125377666,2.0349196935237197,T
+COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1446697086331323,0.2627675885591969,-0.46192515228715014,2.751264569553415,T
+CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1452166581134153,1.2473140302104877,-0.32614497466696823,2.616578290893799,T
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.147770930510307,1.5534473004973242,,,T
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.147770930510307,1.0248666645919495,,,T
+O=C(Nc1cnns1)Nc1ccccc1,1.1487923999164296,0.8657910070679165,-0.3214899207679338,2.6190747206007927,T
+CNC(=O)Oc1cccc(c1)N=CN(C)C,1.1510400956418398,1.2479822997809782,-0.08812561851435197,2.3902058097980317,T
+Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1564648550338514,0.8145428425980741,0.32220603380851476,1.9907236762591882,T
+O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1574459810959898,1.5695540488911521,0.16448707155710274,2.150404890634877,T
+CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.1649961134920308,0.28374617410396336,,,T
+N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.165141216812822,0.2957207588154646,0.555758482528893,1.7745239510967508,T
+CN(C(=O)Nc1ccc(cc1)Cl)C,1.1729785813268614,0.2011767757795997,-0.21473509156940862,2.5606922542231314,T
+OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1775024417157172,0.19339272766191082,0.3075540358228396,2.047450847608595,T
+COC(=O)Nc1nc2c([nH]1)cccc2,1.1780124225117325,0.14495892528589976,0.08098466834901341,2.2750401766744517,T
+COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.17848027105245,-0.3621619134969115,0.6007838622014553,1.7561766799034446,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.1799574636373318,1.276895587301321,-0.1540526605225776,2.513967587797241,T
+CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1823947378701407,0.926061809364747,-0.0824858292830859,2.4472753050233673,T
+CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.190749096630644,0.8929820522371902,0.32968074657147184,2.051817446689816,T
+O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.1928724885198185,0.4254131908061819,-0.04552049519553192,2.431265472235169,T
+OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1959624768460477,1.3763449924968219,0.31587376317462845,2.0760511905174672,T
+COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.1961908338875291,0.8409745087750948,-0.1636609273444467,2.556042595119505,F
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1978651188475586,0.8165675546114508,0.030709017017369833,2.3650212206777477,T
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2009009236414214,1.0360328271872385,0.2565160249081606,2.1452858223746825,T
+CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2019595623707813,0.7637598179628551,0.012585943852964965,2.391333180888598,T
+CNC(=O)Oc1cc(C)cc(c1C)C,1.2059842461479244,0.5137821153320272,0.08252997566704834,2.3294385166288007,T
+CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2060189027994463,2.170818490231342,0.5867917059563704,1.8252460996425222,F
+CNC(=O)Oc1cccc2c1cccc2,1.20632950808274,0.5255214895917043,-0.3672440925742593,2.7799031087397394,T
+CCCN(C(=O)SCC)CCC,1.2077840655426617,1.1011057762548884,-0.620775041261336,3.036343172346659,F
+NC(=O)c1c(Cl)cccc1Cl,1.2160144696821051,1.0332999123599014,-0.3226124622799007,2.754641401644111,T
+CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2168748590594263,1.4910530201781254,0.2621613770475777,2.171588341071275,F
+CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.2265618426109413,0.6579046622102105,0.2198176485679162,2.2333060366539663,T
+OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2293469576594798,1.4266525603430633,0.002297048744094532,2.456396866574865,T
+CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2304445347589728,0.3629004385826259,0.7946152103840493,1.6662738591338964,T
+CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2357888035926552,1.286098038116031,-0.023028568221472367,2.4946061754067825,F
+CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2378105875022418,0.446231021019864,0.05476090661282074,2.420860268391663,F
+Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2425284874784321,2.0392344018800066,0.40566350430016984,2.0793934706566946,T
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2458588835126325,1.764850463526756,0.3426433538491116,2.1490744131761534,T
+OC(=O)C(Oc1cccc(c1)Cl)C,1.262221745295211,0.30236968685337956,0.2471346417975897,2.277308848792832,F
+Clc1ccccc1,1.2697156604267894,-0.027797943350299427,-0.26148760338504706,2.800918924238626,T
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2735839789783672,1.0174100489993485,0.4470562024165301,2.1001117555402042,T
+OC(=O)COc1ccc(cc1Cl)Cl,1.276419629380212,0.5520671344078197,0.2935143351765068,2.2593249235839172,F
+CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2764574286648336,1.825126471112583,0.4121067688169121,2.140808088512755,T
+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.282192975967448,1.895001050700366,-1.7940122125038704,4.358398164438766,T
+[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.289301699080033,0.1399076639183564,0.33586821265255484,2.2427351855075113,T
+N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3029177297705063,1.8250684064715574,0.5067157904119178,2.0991196691290948,F
+CCSC(=O)N(CC(C)C)CC(C)C,1.3094697241144542,0.33720440522271905,0.045201092425315226,2.5737383558035933,F
+COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.3118276314864432,3.2319615946008633,-0.08230212070606568,2.7059573836789523,T
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.312807418341429,1.6308806632155042,0.018788362619138077,2.60682647406372,T
+Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3167173220528086,0.6942188487450178,0.5580527649957949,2.0753818791098224,T
+Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.3184226081852244,1.896880746454286,0.33419979964933233,2.3026454167211163,T
+CCNc1nc(NC(C)C)nc(n1)Cl,1.3185752537554707,1.1473611962004826,0.5097405694856268,2.1274099380253144,F
+CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.322758728169404,0.596057844345424,0.41970240775219425,2.2258150485866137,T
+CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,1.3308884277496733,1.1227611514363303,0.018213331160856105,2.6435635243384903,T
+OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.3360236123839007,-0.2923668466362255,-0.3646424910611623,3.0366897158289636,T
+CN(C(=S)SSC(=S)N(C)C)C,1.3361512219172593,1.3202996191280358,-0.41312364250732236,3.0854260863418412,T
+N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.341365706712129,1.8215698600522623,,,T
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.3421295655060805,0.8215974362153047,0.26878426374250775,2.415474867269653,T
+CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.3445761836430443,1.2735988378970775,0.4903244802614307,2.198827887024658,T
+CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,1.345446042594121,1.6420651529995463,,,T
+Oc1ccc(cc1Cl)C(C)(C)C,1.3483107532171748,-0.06807448990764815,0.14921641628073345,2.547405090153616,T
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.350103165634217,0.8951787961648487,0.31452505290091626,2.385681278367518,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3533912144406,2.138294674164148,0.5477808931387028,2.159001535742497,F
+Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,,T
+Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,,T
+CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.382904353857934,1.549581519063189,0.8128160753142678,1.9529926324016,F
+CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3829378013271085,1.4462747066967268,,,T
+CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.385839105778455,1.0653500770992892,,,T
+CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4013923505543773,2.1597809534601558,0.6643472241666745,2.13843747694208,F
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4361957753748549,1.6922125433461526,0.45183921821152206,2.420552332538188,F
+CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4417625814341624,0.9654517529015312,0.057859602925719456,2.825665559942605,T
+CNC(=O)Oc1ccccc1OC(C)C,1.441887617446272,0.6305406884193396,0.1144997793334781,2.769275455559066,T
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.4435607355905784,1.7450328710979002,-0.49260570381728863,3.3797271749984454,T
+CCCN(C(=O)SCc1ccccc1)CCC,1.4522908880085479,2.03861687869583,0.4987648716261388,2.405816904390957,T
+[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.4571807837453525,1.5566118285721733,0.737812081085204,2.1765494864055013,T
+CCN(C(=O)SCC)C1CCCCC1,1.460559042080203,1.8560488835760365,0.4888264913053366,2.4322915928550692,T
+CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4631725933182014,1.4674749278877894,,,T
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.4653030786607752,2.1221450940410347,-0.2571354314635934,3.187741588785144,T
+CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4701361239758948,0.5227050622218726,0.8351391767854762,2.105133071166313,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.480434562755864,0.8323812299293085,0.6035042472066636,2.3573648783050642,F
+CNC(=O)ON=CC(SC)(C)C,1.4834046218316557,3.279352906359489,1.1239510069461411,1.8428582367171702,T
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.4857669977930033,1.3639034458432429,-1.9781489799654497,4.949682975551456,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4973157494792888,1.876475019057268,0.5214143726851883,2.473217126273389,T
+CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.501353380051187,1.302657301989526,0.49746989784046747,2.5052368622619063,T
+O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.5054324126837493,1.9272355789492495,0.5877513412585929,2.4231134841089057,T
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5166866003944424,1.225205758260884,1.2283761538827767,1.804997046906108,F
+CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.5282535689998342,1.2267915364902278,0.7175137365718625,2.338993401427806,T
+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.529996051853269,0.8442020296654076,0.712233413360084,2.347758690346454,T
+N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5329739841742636,1.1046327112266383,0.49942196231269476,2.5665260060358324,T
+[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.5458456526244018,1.0114633380715627,,,T
+[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.5458456526244018,1.1772175409292547,,,T
+OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.550806984662131,1.550259406220714,-0.3944387796073048,3.496052748931567,T
+CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5565744513930933,2.2845565889047834,0.768994727337424,2.3441541754487627,F
+Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5622919602368106,1.5590909179347823,,,T
+O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.563263890161544,1.598814644976232,0.31373580582442084,2.8127919744986674,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.568365711473998,2.7014962455330385,0.6333328849978704,2.5033985379501256,T
+O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.5711466194806192,1.187507779053734,0.33673377049168396,2.8055594684695544,T
+[S]C(=S)NCCNC(=S)S[Mn],1.5939649348281455,0.597669823868334,1.1922423413926708,1.9956875282636202,F
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.5946551728600031,2.303556236861001,0.45698637243808227,2.732323973281924,T
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+CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,2.021214367988858,1.4854920926979605,0.12105827644094003,3.921370459536776,T
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+CCNc1nc(NCC)nc(n1)Cl,2.0606624192087697,1.5929887382061456,1.3521258302408614,2.769199008176678,F
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+Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,2.212080392709051,1.425436324184721,0.37616325344319623,4.0479975319749055,T
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+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.2751548022712065,2.4732602189766197,0.8196114098181053,3.7306981947243076,T
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+CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.409789453421381,1.8436697332452026,1.8996213364669714,2.9199575703757903,T
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+ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.8699940481395347,2.7357253846684157,,,T
+ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,,T
diff --git a/data/training_log10-cv-2.id b/data/training_log10-cv-2.id
index 775286b..6f2c65b 100644
--- a/data/training_log10-cv-2.id
+++ b/data/training_log10-cv-2.id
@@ -1 +1 @@
-58a308dca8ae8b2527237d21
+58a46c11a8ae8b7e9f0562e6