path: root/data/predictions-measurements.csv

SMILES,LOAEL,Origin
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
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
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
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
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
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
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
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,0.7326089718395267,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
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,1.3812862611386483,Prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,Measurement
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,Measurement
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
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
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
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
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
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,0.6428860538656654,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
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,1.5246491165935192,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,0.5343825969747069,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
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)Cn1cncn1,0.9760356991501494,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,0.7617112924980858,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
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
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,0.8541604061509095,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,1.066951733248657,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,1.7817377681324749,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
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
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
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
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
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
CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,Measurement