diff options
Diffstat (limited to 'data/training_log10-cv-0.csv')
| -rw-r--r-- | data/training_log10-cv-0.csv | 1224 |
1 files changed, 623 insertions, 601 deletions
diff --git a/data/training_log10-cv-0.csv b/data/training_log10-cv-0.csv index 6e0ab8b..dcdd3b9 100644 --- a/data/training_log10-cv-0.csv +++ b/data/training_log10-cv-0.csv @@ -1,610 +1,632 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5307740959083627,-1.2981322917796099,-3.4627865539316303,0.40123836211490493 -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.512714164600583,-1.2234180569052944,-3.1810724347862798,0.15564410558511366 -OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796683,-1.0921270756293922,-3.776182992163612,1.8518958108042753 -CC1CCC(C(C1)O)C(C)C,-0.9493952282383763,-0.5791888919086445,-2.897045254048865,0.9982547975721122 -OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.1468041415080488,0.3203486448817139 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.878131679479195,0.47171335503894035,, 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-Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2425769142435261,2.4811177240761255,0.05509218786588255,2.4300616406211697 -CN1CN(C)CSC1=S,1.2526917940764726,1.4859838195993507,0.3038074125415945,2.2015761756113505 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2534391854541083,0.585645126657133,-0.02279802508571116,2.5296763959939277 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.051304673463199224,2.5582675282927863 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2561201913927822,1.5306788154847526,0.46564188824337716,2.046598494542187 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2572608583508138,1.2728492955894033,0.09727255662838741,2.41724916007324 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2586138834288965,1.5695540488911521,0.36065679205942747,2.1565709747983655 -OC(=O)C(Oc1cccc(c1)Cl)C,1.2667566471706475,0.30236968685337956,-0.14437475370829822,2.677888048049593 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.2669037475500735,1.1772175409292547,-0.37140982031399616,2.905217315414143 -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,1.2705066793099293,1.895001050700366,0.10262502170931742,2.438388336910541 -CNC(=O)ON=CC(SC)(C)C,1.270698703285797,3.279352906359489,0.20601115223105637,2.3353862543405377 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2711402776097207,0.22438227140350767,-0.4184416764204959,2.960722231639937 -CCOP(=O)O,1.275932427807401,-0.5604685709801248,-0.3587291878659704,2.9105940434807724 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2769773199475736,1.2479822997809782,-0.3162983569678324,2.8702529968629795 -CON(C(=O)Nc1ccc(cc1)Br)C,1.2828805350763615,1.5797464954135645,0.03377895696827049,2.531982113184452 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.2878027595846964,0.835290336460121,-0.17127635159471688,2.74688187076411 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-Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3096540144570115,2.0392344018800066,-0.11715820893718099,2.7364662378512037 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3231311905432024,1.549581519063189,-0.0681330710275112,2.7143954521139158 -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.325219774458019,2.4732602189766197,-0.3609209332541219,3.0113604821701596 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3256523921415504,0.6942188487450178,-0.07952235418492326,2.7308271384680243 -CCCN(C(=O)SCC)CCC,1.3306464685558497,1.1011057762548884,-0.30009277963427583,2.9613857167459754 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.3308816013427207,1.276895587301321,0.08449254771949133,2.5772706549659503 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.3357198757646271,1.458183705956146,0.015867071837966096,2.6555726796912884 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3381455146273582,1.4631725933182014,0.4302764993775525,2.246014529877164 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-N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4182856414969316,1.8250684064715574,0.2319662491073513,2.6046050338865117 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4225592929529958,0.9654517529015312,-0.012239705830195069,2.857358291736187 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.424929860715993,1.2066217621691122,0.05379297772117897,2.7960667437108073 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.4342758436776817,2.309954619710552,0.24775070988304715,2.6208009774723164 -N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4541626099018756,1.1046327112266383,0.525661463481545,2.382663756322206 -CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4789245196065743,0.5227050622218726,0.46682957753710164,2.4910194616760473 -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.4794234345782487,1.280188271227964,0.2407306237496729,2.7181162454068244 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-CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.5142770926570992,1.13636788955756,0.06137165869970462,2.9671825266144936 -COP(=O)OC,1.5178664427474622,0.04158425126817697,, -CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.520429509048912,1.1449627881453102,0.16379045405890857,2.8770685640389155 -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,1.527328238707251,1.4854920926979605,0.10407429195638551,2.9505821854581167 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.5312396460277276,1.0653500770992892,0.9716610963352671,2.090818195720188 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.534578617450158,0.2448724686893053,0.44083386669847413,2.6283233682018414 -CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5394090355735308,1.549581519063189,0.4936258990903486,2.585192172056713 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.5450963787211034,1.6308806632155042,0.5002622764066729,2.589930481035534 -Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.54531762415464,1.7796314025521536,0.2793586771589911,2.811276571150289 -Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.555980038307922,1.4703900101310987,0.4166475735102815,2.695312503105563 -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5579864481862784,2.119602942245447,0.3478992407911754,2.7680736555813814 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.5644531327417555,-0.04898530257071102,, -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.5700218538499886,0.446231021019864,0.3986032859671178,2.741440421732859 -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.570313450756677,2.2700099715097792,0.07430179438310458,3.0663251071302495 -N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5885013294942023,0.7471227074362395,0.3546593570618153,2.8223433019265896 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.600790005408212,2.016567677914724,0.376618407439139,2.824961603377285 -COP(=O)(OC=C(Cl)Cl)OC,1.6053043967728167,2.011905013931404,0.34066104368378447,2.869947749861849 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6244515686811853,1.3639034458432429,-0.09605635193798467,3.344959489300355 -OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,1.6278800180616648,-1.0215200641140327,, -CN(NC(=O)CCC(=O)O)C,1.6278800180616648,-0.48205851709131187,, -CC(=C)C(=O)O,1.6278800180616648,-0.4594980326196918,, -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.6291203975876314,2.086832774211438,-0.05653256173661947,3.314773356911882 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.6302100270900433,1.0712884029059895,0.1298267545303291,3.1305932996497576 -Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6371453945917238,1.896880746454286,0.20495721523554433,3.0693335739479033 -Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.6382800889467737,1.5590909179347823,0.165501218649309,3.1110589592442386 -[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],1.6409181688247632,-0.5664846315071651,0.33823092004726174,2.9436054176022646 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.6473763105525068,1.6507613373118732,0.2162860448679116,3.078466576237102 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6495140403826296,1.971062922929322,0.4877558642945259,2.8112722164707336 -COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.6599966823876375,3.0223586898833017,0.1758667973491448,3.14412656742613 -CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.6643179194266682,2.2845565889047834,0.45672670312980546,2.8719091357235307 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.669385840129924,1.7450328710979002,0.005797390909041855,3.332974289350806 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.6712126176954356,2.1597809534601558,0.3910702395233612,2.95135499586751 -COP(=O)(NC(=O)C)SC,1.6953092365957303,0.7187847673886838,-0.9516500828618242,4.342268556053285 -CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.6960290122777488,2.003948257998995,0.29936326651896494,3.092694758036533 -COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7085429637205707,0.8082696066371436,0.4067021283723806,3.0103837990687605 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7169642229837496,1.5497336697290072,0.3607486858355238,3.0731797601319757 -Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7339967153851132,2.004066604522654,-0.8901479403388493,4.358141371109076 -CNC(=O)ON=C(SC)C,1.7365301072207215,1.0595589658676712,0.46523625509728017,3.007823959344163 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.742221023435152,1.7106563548813654,0.4466117817190427,3.0378302651512614 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.7448774467888812,2.1221450940410347,0.19593486973547414,3.2938200238422883 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.759752172760447,1.449984340853399,0.308552475297061,3.210951870223833 -CCNc1nc(NCC)nc(n1)Cl,1.7632181672426603,1.5929887382061456,0.5102257533226495,3.016210581162671 -CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7639491862512324,1.6042019938366077,0.1505187203067675,3.3773796521956974 -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.767901058214392,1.7843888703871507,0.04038136337736886,3.495420753051415 -COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.7725785333379904,2.8064580114337825,-0.09513284137093891,3.6402899080469195 -Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7800077458098076,2.1159129945213895,0.6870634345233175,2.8729520570962976 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7807475299685103,1.2211327542550814,0.4421888114519319,3.1193062484850884 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.8457604826759217,0.2627675885591969,0.3271786575951392,3.3643423077567043 -S=C1NCCCN1,1.8587435973408064,1.34157008240595,1.0129515065485406,2.704535688133072 -C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.8639454640662878,1.5351529104366932,0.7354942854180064,2.992396642714569 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-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,2.674364113781924,2.804590566004922,1.59476804453988,3.753960183023968 -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.6767074327734397,1.9296681814287735,1.3629123315987632,3.990502533948116 -CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.700054663707497,1.4477577716432979,1.177097959949158,4.223011367465836 -ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.8296542206187136,4.562186041152654,1.59935839460501,4.059950046632418 -CCS(=O)CCSP(=O)(OC)OC,2.833673736534598,3.0490123894936456,, -ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,, -COP(=O)(SCCS(=O)(=O)CC)OC,2.930101302330523,2.9416499077893463,, -CCSCCSP(=O)(OC)OC,3.0743872950306823,2.8181849850005256,2.434481989422302,3.7142926006390624 -ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.116078412145204,3.740818519614037,1.5794010281299269,4.6527557961604815 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