diff options
Diffstat (limited to 'paper/data/test.csv')
-rw-r--r-- | paper/data/test.csv | 392 |
1 files changed, 392 insertions, 0 deletions
diff --git a/paper/data/test.csv b/paper/data/test.csv new file mode 100644 index 0000000..59fd538 --- /dev/null +++ b/paper/data/test.csv @@ -0,0 +1,392 @@ +SMILES,LOAEL,Dataset +O=Cc1ccco1,0.624453213155231,"mazzatorta, swiss" +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.18534506246313948,mazzatorta +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.17607780933998252,swiss +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.24799169923196304,swiss +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.2557761861991325,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05189661748967905,"mazzatorta, swiss" +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05560351873894184,mazzatorta +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.009267253123156974,swiss +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4670695574071115,swiss +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.009924832004782804,mazzatorta +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.04157699893895499,swiss +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,"mazzatorta, swiss" +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0011344859332252924,mazzatorta 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+O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O,0.36784842879061364,swiss +c1scc(n1)c1nc2c([nH]1)cccc2,0.19876005527119617,"mazzatorta, swiss" +c1scc(n1)c1nc2c([nH]1)cccc2,0.009938002763559809,mazzatorta +c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.423248605734443,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,mazzatorta +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.4774244272684517,swiss +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.5494924735209582,mazzatorta +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.07465930346752149,swiss +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,"mazzatorta, swiss" +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.316253365684832,mazzatorta +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.05492821614526029,swiss +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416964361586,mazzatorta +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185417014945824,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06822190749765324,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06559798797851273,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06507320207279278,swiss +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.32143014109471235,swiss +N#Cc1c(Cl)cccc1Cl,0.014533918736325764,mazzatorta +N#Cc1c(Cl)cccc1Cl,0.0186034162597095,swiss +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.13932359364492994,mazzatorta +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.03634528529867737,swiss +Oc1ccccc1c1ccccc1,5.875192118782284,"mazzatorta, swiss" +Oc1ccccc1c1ccccc1,1.1750384237564568,swiss +Oc1ccccc1c1ccccc1,3.119727015073393,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.06459882942614491,mazzatorta +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,swiss +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.12919765885228982,swiss +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.013539867103284017,mazzatorta +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.05707983190600125,swiss +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,mazzatorta +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.05566320606558952,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.07154653735936956,mazzatorta +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,swiss +CN1CN(C)CSC1=S,0.18486987933542975,mazzatorta +CN1CN(C)CSC1=S,0.022184384932566064,swiss +CN1CN(C)CSC1=S,0.03266034652463028,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.18015976856532,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.12010651237688001,"mazzatorta, swiss" +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.11875847044790469,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.08906885283592852,mazzatorta +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,swiss +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05165383561566402,mazzatorta +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.17867678986550448,swiss +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.159340984210935,mazzatorta +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.5651787298028309,swiss +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.2690918752347788,"mazzatorta, swiss" +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.5465050300849357,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.048243951057630914,mazzatorta +CON(C(=O)Nc1ccc(cc1)Br)C,0.014357399945172603,swiss +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.001659247904766673,mazzatorta +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.08332310268057162,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.004948543461552866,"mazzatorta, swiss" +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.010688854065726137,swiss +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,"mazzatorta, swiss" +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.11058877880543937,mazzatorta +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.14653013191720715,swiss +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.6860133324539086,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.1348810665963127,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.16860133324539087,mazzatorta +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.08430066662269543,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.2853292217012047,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.0542125521232289,mazzatorta +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.04279938325518071,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,swiss +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07190296604559293,swiss +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,"mazzatorta, swiss" +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.03374687200243409,mazzatorta +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,"mazzatorta, swiss" +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0524579222415799,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.051618595485714625,mazzatorta +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,swiss +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.16929970598735858,mazzatorta +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.13747135609511818,swiss +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.0760257762657501,mazzatorta +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.5473855891134007,swiss +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.11395676083924232,mazzatorta +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.011395676083924233,swiss +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,"mazzatorta, swiss" +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.17813968959673715,mazzatorta +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.3034972489425892,swiss +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06597478470118634,mazzatorta +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,mazzatorta +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818624978773,swiss +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.03318543029523152,mazzatorta +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.08196801536106943,swiss +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,"mazzatorta, swiss" +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.007825509706097071,mazzatorta +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.009886227162529472,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.11591071091933607,mazzatorta +CCNc1nc(NC(C)C)nc(n1)Cl,0.014372927711833409,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.04636428436773443,swiss +CCNc1nc(NC(C)C)nc(n1)Cl,0.10941971287651023,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,mazzatorta +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.03138138916099924,swiss +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.13801406108477293,swiss +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.07768900686568829,mazzatorta +COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.05166319030658296,swiss +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13618183361575933,mazzatorta +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13731668655832788,swiss +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.3550120362604561,mazzatorta +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06424027322808253,swiss +OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,mazzatorta +OC(=O)COc1ccc(cc1C)Cl,0.0947069010825298,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.00694452873492003,mazzatorta +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.006038720639060896,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.01086969686236098,swiss +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.05283880559178284,swiss +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.004944661980269876,mazzatorta 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+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.044873074905021335,mazzatorta +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045407278177700156,swiss +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,"mazzatorta, swiss" +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.443217671652664,mazzatorta +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.4553054263341003,swiss +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319755914397,mazzatorta +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319575237628,swiss +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,"mazzatorta, swiss" +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.07306609422899836,mazzatorta +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.062106180868884746,swiss +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.051834835094095484,mazzatorta +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,swiss 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