path: root/paper/data/mazzatorta-test-predictions.csv

SMILES,LOAEL,Confidence,Dataset
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,mazzatorta-prediction
CCSCSP(=S)(OCC)OCC,0.0016300938762789745,1,mazzatorta-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.001847030797857755,1,mazzatorta-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,0.0031106867605998826,1,mazzatorta-prediction
CCCSP(=O)(SCCC)OCC,0.0061411247977180205,1,mazzatorta-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007526804342298479,1,mazzatorta-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008291760373156038,1,mazzatorta-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.00947421966200617,1,mazzatorta-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00998805136771544,1,mazzatorta-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.010714479147398627,1,mazzatorta-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.010980300528105117,1,mazzatorta-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1,mazzatorta-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,0.011316358861878211,1,mazzatorta-prediction
CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1,mazzatorta-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.01285055734967491,1,mazzatorta-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.015728201435628045,1,mazzatorta-prediction
COP(=O)(NC(=O)C)SC,0.01603420284847195,1,mazzatorta-prediction
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.01643167623693211,1,mazzatorta-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.017186299494700404,1,mazzatorta-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.017235945805185275,1,mazzatorta-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.017635466228081265,1,mazzatorta-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.018612600873944375,1,mazzatorta-prediction
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.019680297281264553,1,mazzatorta-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.02067135597373707,1,mazzatorta-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.020745537156134756,1,mazzatorta-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.021687531960393556,1,mazzatorta-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0217719179484974,1,mazzatorta-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.02241011099945114,1,mazzatorta-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.022838553346053704,1,mazzatorta-prediction
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.024541035827570765,1,mazzatorta-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.024853325579571102,1,mazzatorta-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.025399859207357323,1,mazzatorta-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02586178816777326,1,mazzatorta-prediction
COP(=O)(OC=C(Cl)Cl)OC,0.027361947682508048,1,mazzatorta-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,0.02790918990194414,1,mazzatorta-prediction
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.03032030255266643,1,mazzatorta-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.03405677944151583,1,mazzatorta-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.03520125762569351,1,mazzatorta-prediction
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.0369855483661329,1,mazzatorta-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,0.0387394680026393,1,mazzatorta-prediction
CN1CN(C)CSC1=S,0.040377923983948856,0.16666666666666666,mazzatorta-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.040449156666094756,1,mazzatorta-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.040528628452314384,1,mazzatorta-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.041293632648700326,1,mazzatorta-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.04261363346757391,1,mazzatorta-prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.04291166973357382,1,mazzatorta-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.0434822264129367,1,mazzatorta-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.04466802484258436,1,mazzatorta-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.04857785280417766,1,mazzatorta-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.050018494066167395,1,mazzatorta-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.050114646105433334,1,mazzatorta-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.05083350716627098,1,mazzatorta-prediction
CN(C(=S)SSC(=S)N(C)C)C,0.051165604885929104,0.16666666666666666,mazzatorta-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.052337960737326904,1,mazzatorta-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.052851131392490244,1,mazzatorta-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.053039565463993625,1,mazzatorta-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.05314229228135397,1,mazzatorta-prediction
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0535200267253048,1,mazzatorta-prediction
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.053693231227279335,1,mazzatorta-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0538394393290607,1,mazzatorta-prediction
OC(=O)COc1ccc(cc1C)Cl,0.05445622621994639,1,mazzatorta-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.05584570953801489,1,mazzatorta-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.056357793591707304,1,mazzatorta-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.05722075950509786,1,mazzatorta-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.058271163381068226,1,mazzatorta-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.059370957979920064,1,mazzatorta-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.059446571641332435,1,mazzatorta-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.06017129137104992,1,mazzatorta-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,0.06053075972454769,1,mazzatorta-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.06221038764609867,1,mazzatorta-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06365856284683262,1,mazzatorta-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.06370353086320016,1,mazzatorta-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.06511854133132516,1,mazzatorta-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.06648016528067341,1,mazzatorta-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.06733522342267834,1,mazzatorta-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.0678327800715719,1,mazzatorta-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.06797949317882576,1,mazzatorta-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.06808330607768283,1,mazzatorta-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06951066613764369,1,mazzatorta-prediction
N#Cc1c(Cl)cccc1Cl,0.07075139304586898,1,mazzatorta-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07314761133650725,1,mazzatorta-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.07458280632191289,1,mazzatorta-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.07509600041356945,1,mazzatorta-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.07976114599708196,1,mazzatorta-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.08041755256984288,1,mazzatorta-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,0.08082419839147705,1,mazzatorta-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.08503054904294756,1,mazzatorta-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.08848370769665356,1,mazzatorta-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.08899189256538585,1,mazzatorta-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.09304673991992557,1,mazzatorta-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.09394776953418806,1,mazzatorta-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.09995117906018544,1,mazzatorta-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.1009416101848442,1,mazzatorta-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.10273222601735031,1,mazzatorta-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.10370887199340015,1,mazzatorta-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.10985201253951346,1,mazzatorta-prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.11629727690023284,1,mazzatorta-prediction
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.11723725716301076,1,mazzatorta-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.1194525860672606,0.14814814814814814,mazzatorta-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.1270677771191105,1,mazzatorta-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.12890443143014826,1,mazzatorta-prediction
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.13042675416012312,1,mazzatorta-prediction
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.13193009603279973,1,mazzatorta-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.1364078153236936,1,mazzatorta-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.13694971527814467,1,mazzatorta-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.13831022672047752,1,mazzatorta-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.13989660392944153,1,mazzatorta-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.1401261123626703,1,mazzatorta-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.142337016902528,1,mazzatorta-prediction
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.14373018518177136,1,mazzatorta-prediction
Nc1nc(NC2CC2)nc(n1)N,0.1456955513263534,1,mazzatorta-prediction
CNC(=O)Oc1cccc2c1cccc2,0.14826054249092455,1,mazzatorta-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.1482947332858024,1,mazzatorta-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.1493882391935513,1,mazzatorta-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.15445645494051075,1,mazzatorta-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.1582577446590667,1,mazzatorta-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.15949214928142758,1,mazzatorta-prediction
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.16221937215111784,1,mazzatorta-prediction
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.1642031063051573,1,mazzatorta-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.1739298872266669,1,mazzatorta-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.1881056272435862,1,mazzatorta-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.19997575454195834,1,mazzatorta-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.20212320440807907,1,mazzatorta-prediction
Oc1ccccc1c1ccccc1,0.2236833070650602,1,mazzatorta-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2246734303430016,1,mazzatorta-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.22642545612510342,1,mazzatorta-prediction
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.24428343783187767,1,mazzatorta-prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.2509122725796671,1,mazzatorta-prediction
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.25786920018026926,1,mazzatorta-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.2689999596587689,1,mazzatorta-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.26940550668026203,1,mazzatorta-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.2719107573679272,1,mazzatorta-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.2825970996116866,1,mazzatorta-prediction
c1ccc(cc1)Nc1ccccc1,0.3003220074311764,1,mazzatorta-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.32452363754907937,1,mazzatorta-prediction
COP(=O)(SC)N,0.33442367385922134,1,mazzatorta-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.3350153436602428,1,mazzatorta-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.35545219964034264,1,mazzatorta-prediction
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.4457496787338429,1,mazzatorta-prediction
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.46002982126481345,1,mazzatorta-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.5248637450337764,1,mazzatorta-prediction
Cc1cccc2c1n1cnnc1s2,0.5255899798851922,1,mazzatorta-prediction
OC(=O)CNCP(=O)(O)O,0.700841565636653,0.16666666666666666,mazzatorta-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7284064393720566,1,mazzatorta-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8007493146491558,1,mazzatorta-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.9871399288405841,1,mazzatorta-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.7292009012474114,1,mazzatorta-prediction
ClCCP(=O)(O)O,2.424380344082731,1,mazzatorta-prediction