diff options
Diffstat (limited to 'paper/data/combined-cv.csv')
| -rw-r--r-- | paper/data/combined-cv.csv | 1532 |
1 files changed, 610 insertions, 922 deletions
diff --git a/paper/data/combined-cv.csv b/paper/data/combined-cv.csv index 4de9b72..2580c65 100644 --- a/paper/data/combined-cv.csv +++ b/paper/data/combined-cv.csv @@ -1,923 +1,611 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,1.9565721591442926e-05,0.0014218133641616987,0.625 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.7404023436797774e-05,0.0012794179116857743,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,6.421500622500271e-05,0.0006312904946719587,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013496580117055152,0.034974567888840846,1 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001372533562906347,0.02698619904377642,1 -CCSCCSP(=S)(OCC)OCC,0.00014577045919371006,0.0029396972764529202,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00019068711849574906,0.0034018170593390737,1 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,0.00020190555530632425,0.03094282625719898,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.0002625296750418184,0.0014370243329576793,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647194701359843,0.01497899097540358,1 -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719511333511,0.018693951262222713,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.000328162093802273,0.0009393540815108845,1 -CCOP(=S)(SCSC(C)(C)C)OCC,0.00034670385697674235,0.0034018170593390737,1 -CCSCCSP(=S)(OCC)OCC,0.00036442614798427517,0.0032087834044491653,1 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,0.00039379451256272755,0.0009393540815108845,1 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0005137200498000217,0.0006312904946719587,1 -CNC(=O)ON=CC(SC)(C)C,0.0005255875464343458,0.03526134931259953,1 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,0.0005861906011027885,0.03401894999785191,1 -CCSCSP(=S)(OCC)OCC,0.0006144925475253195,0.0015689457511481922,1 -CCSCSP(=S)(OCC)OCC,0.0006144925612602997,0.0015930132454562913,1 -OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.0006203550142861557,1.1513016524808917,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.000634488903569986,0.0005835576184954016,1 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.0007052459522690667,0.043153175434619336,1 -CCSCCSP(=S)(OCC)OCC,0.0008017375255654054,0.0029396972764529202,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.0008210296720157477,0.012277367120843022,1 -ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,0.0008437853335108407,0.0008952202189140214,1 -c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.0008571117562305596,0.3621072701107427,1 -CNC(=O)CSP(=S)(OC)OC,0.000872381733741038,0.011977939066676562,1 -CCS(=O)CCSP(=O)(OC)OC,0.0008932752807580748,0.001392123295168118,1 -CCOP(=O)(SC(CC)C)SC(CC)C,0.0009245829520661433,0.01634116998391423,1 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,0.0009498211030948742,0.025384429146594292,1 -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,0.0009918273033473258,0.0020195689898693642,1 -Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.0010183220720957982,0.09921198034267042,1 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,0.0011109849279118543,0.0018866442387745258,1 -COP(=O)(SCCS(=O)(=O)CC)OC,0.0011437981092748413,0.0012462691090840692,1 -COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,0.0011546496256700967,0.0021478186033654857,1 -O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,0.0012166633663470796,0.017372736621606367,1 -ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0012201709684038192,0.0005942117597564336,1 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-C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,0.0018110419025972907,0.013846742083373052,1 -ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,0.0018377077252927285,0.00013082348029644925,1 -CNC(=O)CCSCCSP(=O)(OC)OC,0.001879329112916984,0.002248599256352105,1 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,0.001988416717024977,0.011949513448740262,1 -COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,0.0019946243391447357,0.016643996746722955,1 -CNC(=O)C=C(OP(=O)(OC)OC)C,0.0020164586039868883,0.01114229082863414,1 -COP(=O)(SC)N,0.0020548549325897737,0.33442367385922134,1 -CCCSP(=O)(SCCC)OCC,0.002063225311384027,0.004637753717447314,1 -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.0021168829879502555,0.011073447351926287,1 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0022052807653206367,0.01194888189741255,1 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-ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.016019730669239306,0.09987678658093127,1 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.016105987222784814,0.14199505491303127,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.013579132085509897,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.016680921188449865,0.0507760144199629,1 -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.01707930849394068,0.00028693011525711496,1 -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.013006855002501155,1 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.048587566189001355,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.16793286430045296,1 -CC(NC(=S)[S])CNC(=S)S[Zn],0.017255039351497643,0.25122749958492463,1 -COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.018129419544573026,0.2688602203826675,1 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,0.018195270551846183,0.04116692662855389,1 -N#Cc1c(Cl)cccc1Cl,0.0186034162597095,0.09362570930859937,1 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.018918442570430818,0.14587700628362912,1 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.019057288509276463,0.011024013658939326,1 -CN1CCC(CC1)C1CCN(CC1)C,0.019100264469901956,0.07921931623605762,1 -CNC(=O)ON=C(C(=O)N(C)C)SC,0.019109609238234706,0.030626742070780578,1 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.019396419126203733,0.04165007467236668,1 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,0.019469491695902355,0.021113366139126708,1 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,0.019664101798126703,0.07762178550268999,1 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05960631504385691,1 -OC(=O)COc1ccc(cc1C)Cl,0.019938294964743114,0.06346773142597349,1 -C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.020133908207418557,0.08721751069244073,1 -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.020248123201460456,0.15366918020134765,1 -CCP(=S)(Sc1ccccc1)OCC,0.020298035239500172,0.007022624901791193,1 -ClC=C,0.020800592400871575,0.04595842510750215,0.14285714285714285 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