diff options
Diffstat (limited to 'data/training_log10-cv-1.csv')
| -rw-r--r-- | data/training_log10-cv-1.csv | 1224 |
1 files changed, 623 insertions, 601 deletions
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv index 971088d..86b3795 100644 --- a/data/training_log10-cv-1.csv +++ b/data/training_log10-cv-1.csv @@ -1,612 +1,634 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5990308971340794,-1.2234180569052944,-3.3787001957270544,0.18063840145889576 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.506935118297497,-1.2981322917796099,-3.5670067396209735,0.5531365030259794 -OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796685,-1.0921270756293922,-3.9472508661364274,2.0229636847770904 -OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.043910044935811,0.21745454830947586 -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,, -CC1CCC(C(C1)O)C(C)C,-0.851234401477951,-0.5791888919086445,-2.878879473571272,1.1764106706153696 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-CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.006331488613753,1.2473140302104877,-0.4824272660687894,2.4950902432962954 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0088185319019634,1.4266525603430633,-0.4357289107581397,2.4533659745620664 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.0098320832017373,1.9104702234118585,-0.09687024731713922,2.116534413720614 -Cc1cc(N)c(cc1C)C,1.0122043205895763,0.3316606839304537,-0.4520285932643209,2.4764372344434733 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0149843284671953,1.4073569873961393,-0.5472118164701505,2.577180473404541 -Clc1ccccc1,1.017199387741329,-0.027797943350299427,-0.561604759649579,2.596003535132237 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.0221753612993056,2.0307005985741227,-0.40148710868643356,2.445837831285045 -CNC(=O)O/N=C(\SC)/C,1.0228844722588364,0.9267583523880014,-0.03862448053356071,2.0843934250512337 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.03083123750428,1.7295132231018862,0.11917673465792955,1.9424857403506306 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-Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1845803043745178,0.6942188487450178,-0.15600482643789637,2.525165435186932 -Nc1nc(NC2CC2)nc(n1)N,1.1872615423847248,0.535979488431033,0.9173282915095868,1.4571947932598628 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1876490733341065,2.0552459785864565,-0.13633236229307943,2.5116305089612925 -Oc1ccc(cc1Cl)C(C)(C)C,1.1882056437662332,-0.06807448990764815,-0.17569527953878183,2.552106567071248 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.1882834582196091,1.4554305260698461,-0.40153802334971633,2.7781049397889346 -S=c1sc2c([nH]1)cccc2,1.1913818821318503,-0.6516946592276465,-0.16708280797010877,2.5498465722338093 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1926727492466656,0.1399076639183564,-0.381235009767531,2.766580508260862 -CNC(=S)S,1.1972487074437785,1.3967148564744987,0.022585248904748445,2.371912165982809 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1990169155268935,1.286098038116031,-0.21509103875136604,2.6131248698051532 -N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.12047667444811805,2.2810472926384566 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2026250610470886,1.5695540488911521,0.33395087847073646,2.0712992436234408 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2043325865331016,1.2728492955894033,0.05726275354672605,2.351402419519477 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.205742536303996,0.8165675546114508,-0.2569056553841411,2.668390727992133 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2107517215031254,1.2721660588211523,0.2424044706050359,2.179098972401215 -Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.2166754837958234,1.820333331309502,-0.09666039144188465,2.5300113590335314 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2172475642320126,0.7134465170165842,-0.038836691609450025,2.4733318200734753 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.2205120450546934,0.28374617410396336,0.07076148832637297,2.370262601783014 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.2257155592724513,1.3829378013271083,0.4080366241119584,2.0433944944329445 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.229047780508402,1.1201303088977508,-0.20666111680837718,2.664756677825181 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2290560709320932,2.170831362029858,-0.2853667852957229,2.7434789271599094 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2331024044906562,1.2174242750644266,, -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2340493371075703,1.825126471112583,-0.21411285661078017,2.6822115308259207 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.238890418422856,0.835290336460121,0.0988978643372127,2.3788829725084994 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.239484207588828,2.4811177240761255,0.3931680103760776,2.0858004048015784 -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.2430656107488427,0.34459526699145665,-0.3596450460760574,2.8457762675737426 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.2458911793377412,1.8215698600522623,0.07575603155104882,2.4160263271244338 -COCCN(c1c(C)cccc1C)C(=O)CCl,1.2475889252960335,0.21190236661970266,0.24177174520057076,2.2534061053914964 -ClCC(=O)N(c1ccccc1)C(C)C,1.252292563000102,0.9639702693434566,0.038826587777605504,2.4657585382225986 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.253126725024653,0.2448724686893053,0.08221001206812195,2.424043437981184 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2534325403044984,1.0286081692924771,-0.40391713573455745,2.910782216343554 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.001154025982326612,2.508116880811914 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.25902522210226,0.585645126657133,-0.0665077248479169,2.584558169052437 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.2660761494604875,1.9951629390616903,-0.06783620223920228,2.599988501160177 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-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,1.2762684487043385,1.895001050700366,0.3093041090717351,2.243232788336942 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2830822647714952,1.5468761176844468,-0.15858784520420754,2.7247523747471982 -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.285522991601665,0.5180846348916255,0.25189050657174983,2.3191554766315803 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.2903003250306324,1.458183705956146,0.17493516959932176,2.405665480461943 -CN(C(=S)SSC(=S)N(C)C)C,1.292003313044463,1.418984621598617,0.10288170330215407,2.4811249227867718 -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.2966824315626235,0.3241850105488455,-0.10592093665423086,2.699285799779478 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2989234292078813,0.22438227140350767,-0.08260425258810589,2.6804511110038685 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3007024516941794,1.2479822997809782,-0.26049148627325924,2.8618963896616183 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3083217398818319,1.530737774822598,-0.5133000836306818,3.1299435633943453 -CCOC(=O)C=C,1.3152109261350233,-0.39394353931557446,-0.6183463400764566,3.2487681923465033 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3169551399648454,1.4462747066967268,-0.14186932685943843,2.775779606789129 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.319409583756281,1.4631725933182014,0.4305253627066161,2.2082938048059457 -COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.3195631934170675,1.2066217621691122,-0.12397981452889106,2.7631062013630263 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.323131190543202,1.549581519063189,-0.01491634571674827,2.6611787268031524 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.323143767817267,1.341365706712129,-0.13487568607901634,2.7811632217135505 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3272192558058478,2.0392344018800066,-0.16147932184100355,2.815917833452699 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.3301834669651034,1.5306788154847526,0.2035702397377701,2.4567966941924366 -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.330340639110054,0.8935371162038789,0.12452758934902208,2.536153688871086 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.3310276159573566,1.5453990229022387,0.19099304804281436,2.471062183871899 -CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.3340146299252469,2.3796869305976593,-0.2808777164678793,2.948906976318373 -OC(=O)C(Oc1cccc(c1)Cl)C,1.337443019287278,0.30236968685337956,-0.07083524559439502,2.745721284168951 -O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.8510890068906436,0.41046547543943723,2.2686180444843123 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.9591604053146598,0.40721071421424404,2.2718728057095054 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3397080574473892,0.9758017677931314,0.4196781429660793,2.259737971928699 -OC(=O)COc1ccc(cc1Cl)Cl,1.3416789260396784,0.5107352376159197,-0.09573382225463689,2.7790916743339937 -CNC(=O)ON=CC(SC)(C)C,1.3425823283735099,3.279352906359489,0.15281686189312826,2.5323477948538917 -CNC(=O)Oc1cc(C)cc(c1C)C,1.343331849845773,0.5137821153320272,0.09955991358646976,2.587103786105076 -CNC(=O)ON=C(SC)C,1.3450548297851965,1.0595589658676712,-0.049670376791437265,2.7397800363618305 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.3475512053659717,0.18978765094763042,-0.23920648883826923,2.9343088995702127 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.349703246046331,1.4025399993727952,0.11970259280060302,2.579703899292059 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.351263229066903,1.411773125869789,0.20189897834512127,2.500627479788685 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.359633143839738,1.8226655444942998,-0.8495461896849497,3.5688124773644256 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.3649761707640404,0.3390107151296022,0.06570685546752686,2.664245486060554 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