diff options
Diffstat (limited to 'data/training_log10-cv-2.csv')
| -rw-r--r-- | data/training_log10-cv-2.csv | 1224 |
1 files changed, 625 insertions, 599 deletions
diff --git a/data/training_log10-cv-2.csv b/data/training_log10-cv-2.csv index 9ebc767..762d56d 100644 --- a/data/training_log10-cv-2.csv +++ b/data/training_log10-cv-2.csv @@ -1,611 +1,637 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5301933173948155,-1.2234180569052944,-3.32249757543299,0.26211094064335905 -CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.4761720108282461,-1.2981322917796099,-3.192534059600561,0.24019003794406868 -OCC(C1OC(=O)C(=C1O)O)O,-1.1262983634398667,-1.0921270756293922,, -OCC(CCl)O,-0.9327526384152737,1.28425735093239,-2.1503864214383905,0.2848811446078433 -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,-0.8512344014779509,-0.5791888919086445,-3.126840977030918,1.4243721740750164 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.7241172900528751,0.5145909236774223,, 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+OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1211015242074667,0.8694411001359859,-0.39519008642399256,2.637393134838926 +CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.1212712064358414,-0.2269863455252203,-0.47747280655680546,2.7200152194284883 +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.123493724936455,1.0248666645919495,-0.3516373806438011,2.598624830516711 +CNC(=O)Oc1ccccc1OC(C)C,1.1258021554773445,0.6305406884193396,-0.3689607801108772,2.6205650910655662 +O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1291534702085815,1.2728492955894033,0.07676786212001407,2.181539078297149 ClCC=CCl,1.1295604962695454,1.3376388791974851,, -Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.1325641855405308,0.5180846348916255,0.16469127259147642,2.1004370984895853 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1343421470005255,1.302657301989526,0.004196993746368838,2.2644873002546824 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.1347172638792515,1.8226655444942998,-0.7500144936575472,3.01944902141605 -Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.1379383071232363,1.4947007586050614,0.3779043383504962,1.8979722758959765 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1406734090209496,0.446231021019864,-0.019335749028210003,2.300682567070109 -NC(=O)c1cnccn1,1.1469391014118835,-0.806776718728446,, -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1480532396989145,0.8935371162038789,-0.19859831199981115,2.4947047913976403 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.151639715541783,1.411773125869789,-0.16256653816927136,2.4658459692528374 -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.153313214782147,1.530737774822598,-0.3947748231079091,2.701401252672203 -ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.153688394897105,2.0980543258392204,-0.327960706562469,2.635337496356679 -CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.1550194062916803,1.7930123052435918,0.096261511033918,2.2137773015494426 -OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1551748978125724,0.19339272766191082,-0.1521492551484005,2.4624990507735456 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.159072749956083,0.12242134816022694,0.43213117938840817,1.8860143205237576 -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,3.8661251994963206,-0.020390756362419937,2.348097330422892 -N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,2.0938643699223247,0.07504963256114805,2.252656941499324 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1686402088657375,1.825126471112583,-0.24888421022801155,2.5861646279594863 -Oc1ccc(cc1Cl)C(C)(C)C,1.168972561111474,-0.06807448990764815,-0.19561511613052707,2.533560238353475 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.1691695382973912,-0.18934992433919778,-0.26632773329066506,2.6046668098854475 -CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.1691990170299111,1.2338475101405761,0.21113014994445722,2.127267884115365 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1698095643106696,2.083735603129189,-0.3063802618952891,2.6459993905166286 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1704530164019569,1.286098038116031,-0.2959547895218184,2.6368608223257324 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1730668671391289,1.4555533513757934,-0.2843811329512871,2.630514867229545 -CNC(=O)Oc1cc(C)cc(c1C)C,1.1770835231192298,0.5137821153320272,-0.20875965927391338,2.562926705512373 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.1794338846256578,1.9105187973125632,-0.4598285326665179,2.8186963019178335 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1824420753808886,0.835290336460121,-0.2648698138110164,2.6297539645727936 -O=C(Nc1cnns1)Nc1ccccc1,1.1841543839313624,0.8657910070679165,-0.07972144847694707,2.4480302163396717 -S=c1sc2c([nH]1)cccc2,1.187249408065767,-0.6516946592276465,-0.3655610741564048,2.740059890287939 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.1909695780366183,1.3829378013271083,0.4180904096691169,1.9638487464041197 -CCN(C(=O)SCC)C1CCCCC1,1.1925977307701334,1.8560488835760365,0.005972582950823924,2.379222878589443 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1972496547405254,1.7008851163994632,-0.30764817390828125,2.702147483389332 -N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.02413271043233256,2.377391256654242 -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.207867950676195,0.8165675546114508,-0.22484415698533966,2.6405800583377292 -NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.208462124243216,1.2721660588211523,0.4061102916222097,2.0108139568642223 -Cc1cc(N)c(cc1C)C,1.2093688378771144,0.3316606839304537,-0.04963820430052723,2.468375880054756 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2111705903545258,1.3763449924968219,-0.12104535892553514,2.5433865396345867 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.2116167321657487,0.2448724686893053,-0.03633629993785781,2.4595697642693555 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.218558686615784,0.585645126657133,-0.023343056540150453,2.4604604297717185 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2229063967320786,3.6948421712135144,-0.08399763362335522,2.5298104270875124 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.2269119278430805,1.1745924772260374,-0.14192627079658604,2.5957501264827467 -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,1.22840991806711,1.4854920926979605,0.28408760179216885,2.172732234342051 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2292954120787671,1.4554305260698461,-0.3697785966528562,2.8283694208103904 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2302880869353323,2.4811177240761255,0.37065785549713803,2.0899183183735266 -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2309441439907283,1.5468761176844468,-0.31722234139993577,2.7791106293813925 -CN(C(=S)SSC(=S)N(C)C)C,1.2370293623644089,1.418984621598617,-0.47526852794523555,2.9493272526740535 -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.23848425005109,1.9104702234118585,0.15664604714811636,2.3203224529540636 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.243039068361227,1.2728492955894033,0.15049087731951416,2.3355872594029394 -[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.243492605684879,1.1772175409292547,-0.38195100273104887,2.868936214100807 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.7554012986711326,0.0157967174686926,2.4722993330263634 -CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.5949126228338617,0.007880952341723146,2.480215098153333 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2455806472793314,0.7134465170165842,-0.03915622011798159,2.5303175146766446 -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.24903968408264,0.6903704997330997,-0.1829341154935844,2.6810134836588646 -CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.2502137020563406,0.30713546264273256,0.35862861151536973,2.1417987925973114 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2502985640914837,1.4462747066967268,-0.23841529449158338,2.7390124226745507 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,0.07315889116966634,2.433803963659921 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.259523847073249,1.8215698600522623,-0.1194191104556197,2.6384668046021176 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2610987773798852,1.2735988378970775,-0.10196575870805824,2.624163313467829 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2622698258133642,2.3457079184197034,-0.084027033580367,2.6085666852070952 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.268971748281134,1.0286081692924771,-0.32071254112875214,2.85865603769102 -CNC(=O)ON=CC(SC)(C)C,1.2706987032857975,3.279352906359489,0.1580205148885625,2.3833768916830325 -CCCN(C(=O)SCc1ccccc1)CCC,1.271335983832692,2.03861687869583,-0.10550837669891555,2.6481803443642997 -ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.278239869026339,1.458183705956146,0.053577228971080304,2.502902509081598 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.289987953877887,1.0174100489993485,-0.21055231082755022,2.790528218583324 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.293699343835011,1.863247733673337,-0.012558433785047507,2.59995712145507 -CNC(=O)O/N=C(\SC)/C,1.2941235347584588,0.9267583523880014,0.018602264950804637,2.5696448045661127 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2961510764883353,1.2267915364902278,0.012045248178236045,2.5802569047984347 -Cc1cc(C)nc(n1)Nc1ccccc1,1.3000514250574293,-0.04497070529276922,-0.3232751529271103,2.923378003041969 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3004197157316355,2.170831362029858,-0.25464791330130754,2.8554873447645788 -N#Cc1cc(Br)c(c(c1)Br)O,1.3026179945441203,1.5392524581558031,0.3412021095213321,2.2640338795669086 -CON(C(=O)Nc1ccc(cc1)Br)C,1.3067737238164945,1.5797464954135645,0.015050700799673633,2.598496746833315 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.309968172499147,0.18978765094763042,-0.1668156714233644,2.7867520164216586 -CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.3169935450709733,0.28374617410396336,0.14016176927248392,2.4938253208694627 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3231119583507573,1.2841971462426878,-0.29251974208850906,2.938743658790024 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3250229876125363,1.4631725933182014,0.42982019295307206,2.2202257822720006 -CN1CN(C)CSC1=S,1.3272438361418817,1.4859838195993507,, -CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.330048401057264,2.276700340769475,0.0020660878980238717,2.658030714216504 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3325442182360954,0.6942188487450178,0.12100049582624561,2.5440879406459453 -c1coc(c1)c1nc2c([nH]1)cccc2,1.338128728772369,0.9035418882825467,-0.22886671823415616,2.9051241757788944 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3476381134974837,1.2479822997809782,-0.32824216377431115,3.0235183907692784 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.348049777413256,1.5453990229022387,0.1525482298810925,2.54355132494542 -O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.3535801740839488,0.4254131908061819,-0.003761607337403383,2.710921955505301 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.3560263962726866,1.062701827638619,-0.12299897178280128,2.8350517643281745 -COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3590507584620495,0.9758017677931314,0.47660115106923895,2.24150036585486 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.363586342542787,0.9654517529015312,0.03540731288992971,2.6917653721956443 -OC(=O)C(Oc1cccc(c1)Cl)C,1.3709908277481375,0.30236968685337956,-0.03275755650730039,2.7747392120035754 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.3718340067386823,1.341365706712129,-0.03997460249144247,2.783642615968807 -CNC(=O)Oc1ccccc1OC(C)C,1.3727954531177549,0.6305406884193396,-0.27351835267567903,3.0191092589111888 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.375169093932733,2.0392344018800066,-0.11392343179800402,2.86426161966347 -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,1.3759363622825174,1.895001050700366,0.18650560997196353,2.565367114593071 -Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1373114529576518,1.2827069197448362,-0.48924101405413256,2.7638639199694364 +OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1384547016070405,1.4266525603430633,-0.4914134956245384,2.7683228988386195 +CC(OC(=O)Nc1cccc(c1)Cl)C,1.1425657126360513,-0.36925297501043064,-0.2309786249085839,2.5161100501806866 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