diff options
Diffstat (limited to 'data/training_log10-cv-1.csv')
| -rw-r--r-- | data/training_log10-cv-1.csv | 690 |
1 files changed, 57 insertions, 633 deletions
diff --git a/data/training_log10-cv-1.csv b/data/training_log10-cv-1.csv index 86b3795..db88cc8 100644 --- a/data/training_log10-cv-1.csv +++ b/data/training_log10-cv-1.csv @@ -1,634 +1,58 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high -OCC(CCl)O,-0.9707911381611163,1.28425735093239,-2.115528623885639,0.17394634756340643 -OCC(CO)O,-0.9413815086006493,-1.8735472827377653,-2.5470185123347324,0.664255495133434 -OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-0.895085458736845,-0.1491266997426143,-2.544402909384642,0.7542319919109522 -CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.770888285233143,0.47171335503894035,-1.3789864311820421,-0.1627901392842439 -NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6871464313519101,0.5145909236774223,-1.7727191464665095,0.3984262837626892 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-CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9296483482600035,1.0375833065542488,-0.6315255840155087,2.490822280535516 -CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9321769239773405,1.6420651529995463,-0.19309126306695257,2.0574451110216336 -[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9321981306315879,1.3505969838253369,-0.08151036465600559,1.9459066259191813 -CC1=CC(=O)CC(C1)(C)C,0.9336167238978367,-0.1123368357453173,-0.018424087552906587,1.8856575353485798 -O=C1CCCCCN1,0.9341987008948578,-0.04324435400848393,-0.9664289197292593,2.8348263215189746 -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9406424418503039,0.1903762584868273,-0.49587544539365,2.3771603290942576 -CC(NC(=S)[S])CNC(=S)S[Zn],0.9473376610141144,1.7630850363724944,0.10958345527224223,1.7850918667559865 -CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,, -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.9590915772291542,1.204123085861569,-0.6362754309953706,2.5544585854536788 -NC(=O)c1c(Cl)cccc1Cl,0.9598644197014677,1.0332999123599014,-0.542343066740263,2.4620719061431986 -CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,0.9600720126768856,1.846185135655471,-0.44848356525723254,2.3686275906110037 -Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9622770696854968,2.080976620995296,-0.5599083843893393,2.4844625237603326 -CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9652226385073656,0.0840200858597756,-0.7448710099310506,2.675316286945782 -Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.9666578765721873,1.062701827638619,-0.475168527377707,2.4084842805220816 -O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9670847982281274,0.12242134816022694,0.012819037470278571,1.9213505589859763 -CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.9727454380708632,0.835290336460121,-0.7587162200876435,2.70420709622937 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-CCNc1nc(NC(C)C)nc(n1)Cl,1.081476379868916,1.1473611962004826,-0.2144241784088503,2.377376938146682 -CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0826469242664112,1.8330669051288462,-0.2917652589241375,2.45705910745696 -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.084208175392519,1.1649961134920308,-0.3876069234668571,2.556023274251895 -O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.0860709200187972,1.2728492955894033,0.051887139213097955,2.1202547008244963 -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0873432360422406,0.36853593732630685,-0.2698993695126066,2.444585841597088 -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.0912157250003285,0.1399076639183564,-0.48013106432344754,2.6625625143241045 -CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.0928657023664807,1.302657301989526,-0.07194552145393684,2.2576769261868983 -CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.0975006754038754,0.2448724686893053,-0.11211912517479816,2.3071204759825488 -CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.1011448466073892,1.4631725933182014,0.13281435011664966,2.0694753430981288 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1024034604320094,0.3390107151296022,-0.05695775314645446,2.2617646740104735 -CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1051309223517185,0.816844084565987,-0.36434904957073866,2.5746108942741754 -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1121136686675859,1.3989182722159768,-0.06476826024739735,2.288995597582569 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1141523333358745,0.926061809364747,-0.25369882068294936,2.4820034873546986 -CNC(=O)ON=C(C(=O)N(C)C)SC,1.1178322743317908,1.6507613373118732,-0.017932724225210528,2.253597272888792 -Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1185776609872111,1.031367642488918,-0.38555443115229004,2.6227097531267125 -S=c1sc2c([nH]1)cccc2,1.1189474037075422,-0.6516946592276465,-0.3269979112509087,2.564892718665993 -CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.1190800384661748,1.3926307718235211,-0.529926833524557,2.7680869104569066 -S=C1NCCN1,1.119629111338842,2.611330536023378,-0.08046217768940656,2.3197204003670904 -[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1210895735517001,1.0114633380715627,-0.6769510735667976,2.9191302206701977 -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1258859980365594,1.0248666645919495,-0.4855292172183592,2.7373012132914782 -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1259987866520649,1.5947226210669956,-0.26048412813893673,2.5124817014430665 -CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.1301191008873226,1.5762300113736614,-0.2043032049001563,2.4645414066748015 -OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1325542923787961,1.4073569873961393,-0.37353678681144964,2.6386453715690417 -c1scc(n1)c1nc2c([nH]1)cccc2,1.1340256433891718,0.8266097485348047,-0.4835345848893793,2.751585871667723 -CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1342245045120107,1.4674749278877894,0.32446201650485207,1.9439869925191693 -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.1344642276958352,1.2174242750644266,-0.2546854714616724,2.5236139268533426 -COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1360019433928137,-0.3621619134969115,-0.2152518855741019,2.4872557723597293 -CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.1360448901888338,1.2580215857840296,-0.3198896849904509,2.5919794653681185 -N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1362672968113567,1.8215698600522623,-0.19701141652251586,2.4695460101452293 -Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.140307892122918,1.4927514860812132,-0.11235721507942253,2.3929729993252584 -[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1404482105814302,2.0552459785864565,-0.24134125043148846,2.5222376715943486 -Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1430247537687046,1.4555533513757934,-0.2788331006466074,2.564882608184017 -CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1453480152103785,1.3858391057784551,0.9043588696246498,1.3863371607961072 -Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.1498457856006927,0.585645126657133,-0.009793574933797844,2.3094851461351835 -OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1548426042558229,1.5913530743442346,-0.23313845346218431,2.54282366197383 -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,1.1554485153534628,1.4854920926979605,-0.9748483649806854,3.285745395687611 -O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1628335526284999,1.5695540488911521,0.3080684734676076,2.017598631789392 -Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1628378598465385,0.8145428425980741,-0.2379580775043002,2.5636337971973773 -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.1652068655636576,2.1661965219008414,-0.3154694365103292,2.6458831676376446 -Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1655248583167308,0.6942188487450178,-0.07216982022160323,2.403219536855065 -CC(OC(=O)Nc1cccc(c1)Cl)C,1.1673605072942634,-0.36925297501043064,-0.21112938778020718,2.545850402368734 -Cc1cc(N)c(cc1C)C,1.1681664581354305,0.3316606839304537,-0.09536703243858025,2.4316999487094413 -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1682065456553288,0.6579046622102105,-0.11851492614698,2.454928017457638 -CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.169739033474355,1.2267915364902278,-0.14154924955651738,2.4810273165052275 -CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.171930110070332,1.4025399993727952,0.0006399211980396835,2.3432202989426245 -N#Cc1c(Cl)cccc1Cl,1.1737668876583724,1.7840159290380728,-0.2116469866670685,2.5591807619838134 -Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1738099724732376,2.083735603129189,-0.24071412064633702,2.588334065592812 -COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.174963043136326,1.3000842641666306,-0.3746340485744073,2.724560134847059 -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,1.1792730589557656,2.9375684468373877,-0.8911370873585793,3.2496832052701103 -Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1802608785671747,1.1201303088977508,0.030156392270977328,2.330365364863372 -CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1818417127452283,1.825126471112583,-0.3019191605919922,2.665602586082449 -CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1841106770877357,0.22438227140350767,-0.13643490018076943,2.5046562543562407 -N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.1856774659043967,0.2957207588154646,-0.2056487102451372,2.5770036420539304 -CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1863174228451643,1.4910530201781254,-0.3370693073606825,2.7097041530510113 -OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.187507779053734,0.7098095160296959,, -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1882876264080122,0.8165675546114508,-0.25327075188084947,2.6298460046968737 -COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1889520871086474,0.2627675885591969,-0.3177262011567019,2.6956303753739967 -CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.1906353367651235,1.8152234217491505,-0.015331458749002547,2.3966021322792495 -O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.191423123275042,1.3829378013271083,0.16564321691655692,2.2172030296335272 -COC(=O)Nc1nc2c([nH]1)cccc2,1.1919448710784775,0.14495892528589976,-0.3825155395202793,2.766405281677234 -C1CCN2C(C1)C1CCCCN1CC2,1.1920087927313734,2.528856738159874,-0.7759538526706098,3.159971438133357 -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.198750591608982,2.2516879065790425,-0.039245135602173464,2.4367463188201377 -CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1987595602249197,1.2473140302104877,-0.28520183977892577,2.682720960228765 -CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.2010068031242451,1.7295132231018862,0.4559718924787872,1.946041713769703 -CON(C(=O)Nc1ccc(cc1)Cl)C,1.2023940032059899,2.0307005985741227,-0.20337668244243456,2.6081646888544143 -CNC(=O)Oc1cc(C)cc(c1C)C,1.2038643812099548,0.5137821153320272,-0.0781043046453318,2.4858330670652413 -CCCCc1c(=O)nc([nH]c1C)NCC,1.2066341198613513,0.9228138459141033,0.304907658618067,2.1083605811046358 -CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.210898914243499,0.9654517529015312,-0.2696443229366996,2.6914421514236975 -OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2117646039344605,1.3763449924968219,-0.19997061868876953,2.6234998265576905 -CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2118638167581146,1.4462747066967268,-0.2916794068218662,2.7154070403380954 -C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2154733947112422,0.780075086811172,-0.2696572415839835,2.700604031006468 -CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2162017774325495,1.276895587301321,-0.03753838808430365,2.4699419429494025 -ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.2176765331084902,-0.24142195171199538,-0.10429285151710332,2.5396459177340835 -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.218808157439334,0.5864152712755908,0.7616919216600918,1.6759243932185761 -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2188914895914715,1.6004820295651263,-0.2156012934177629,2.653384272600706 -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2196091343279853,2.170831362029858,-0.22098238907658585,2.6602006577325565 -O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2198224626335301,0.7134465170165842,-0.022300222613496512,2.4619451478805567 -CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2204130984475732,1.286098038116031,-0.08788518033712078,2.528711377232267 -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2212990197700166,1.4237162949891773,-0.35295925834466324,2.7955572978846965 -CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.221873680947039,1.2735988378970775,-0.1402351377437674,2.5839824996378455 -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2225494533540424,0.3629004385826259,-0.23858255170848874,2.6836814584165736 -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2253383664260395,1.182467683028378,-0.21145072737670367,2.662127460228783 -CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2267741370712948,1.5306788154847526,0.18122732944076136,2.2723209447018284 -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2322709537831806,1.8226655444942998,-0.49553398567329254,2.9600758932396536 -Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2333790592488032,2.0392344018800066,-0.21360215229593904,2.680360270793545 -OC(=O)COc1ccc(cc1Cl)Cl,1.2335324385062785,0.5520671344078197,-0.22853708281643015,2.695601959828987 -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2337976873925265,1.5497336697290072,-0.053251584091934534,2.5208469588769873 -OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2344445632499215,1.4266525603430633,-0.22575044341671813,2.694639569916561 -Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2347750290743884,1.9105187973125632,-0.26586136280692374,2.7354114209557006 -CN(C(=O)Nc1ccc(cc1)Cl)C,1.2348494522762237,0.2011767757795997,-0.028140302674185325,2.4978392072266327 -CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.2358614324532124,1.8628991954208771,-0.2000849753653735,2.671807840271798 -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2386562322181764,1.112916569666931,-0.18625895868217146,2.6635714231185244 -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2396983770402716,1.0174100489993485,-0.20279975044037157,2.682196504520915 -CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.2415739831887753,2.3796869305976593,-0.33891773807821846,2.822065704455769 -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2425686233778488,1.0360328271872385,-0.0804463459633904,2.565583592719088 -CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2428163046081084,2.170818490231342,-0.15755839723501452,2.6431910064512314 -OC(=O)C(Oc1cccc(c1)Cl)C,1.24544455937345,0.30236968685337956,-0.23770948345285148,2.7285986021997513 -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2505734731775733,1.070034717984175,-0.3631387173894012,2.864285663744548 -Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2555083290820275,0.18978765094763042,-0.16214592555764207,2.6731625837216972 -CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2560602605183993,1.7450328710979002,-0.24309456123191864,2.755215082268717 -Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2620621602700661,3.6948421712135144,-0.08840608341560352,2.612530403955736 -N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.26263595821709,1.341365706712129,-0.10557333216864251,2.6308452486028227 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.2663858119476652,2.0557292560677216,-0.193189163620757,2.7259607875160876 -[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.2675327325368047,1.5566118285721733,-0.3100106792162216,2.845076144289831 -CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2680556123021491,1.5453990229022387,0.22606612575498852,2.3100450988493098 -C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,, -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.268917964900977,0.8442020296654076,-0.0908076813856662,2.62864361118762 -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2696230132361468,1.4554305260698461,-0.24833872923919897,2.7875847557114923 -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2710041542690254,1.0730045445647032,-0.23861238448068622,2.780620693018737 -CCSC(=O)N(CC(C)C)CC(C)C,1.2758836388040933,0.33720440522271905,0.6741342301546266,1.87763304745356 -COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2791925269180993,3.2319615946008633,-0.03526116023650072,2.5936462140726992 -CNC(=S)S,1.2796956162080564,1.3967148564744987,0.2326839769239104,2.3267072554922024 -O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2856752818307169,1.9272355789492495,0.16693674772876865,2.4044138159326653 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2869702332026605,2.138294674164148,0.10278642853133402,2.471154037873987 -CN(C(=S)SSC(=S)N(C)C)C,1.2876309530035221,1.3202996191280358,0.10373687985610136,2.471525026150943 -Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2907221863331988,1.0286081692924771,-0.15574269580460132,2.737187068470999 -CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2907937516647585,2.1597809534601558,-0.05283724528552192,2.634424748615039 -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2920756571235843,1.7008851163994632,-0.3356498780524677,2.9198011922996363 -CNC(=O)ON=C(SC)C,1.2964429470580496,1.0595589658676712,0.2238906285850497,2.3689952655310496 -CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.298063271723608,1.2841971462426878,-0.07401856859916367,2.67014511204638 -CON(C(=O)Nc1ccc(cc1)Br)C,1.2988178805720407,1.5797464954135645,0.21786196484361553,2.3797737963004657 -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.307862433766729,2.016567677914724,-0.09247922787854512,2.708204095412003 -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3132001529411814,1.764850463526756,0.0013264490082853797,2.6250738568740775 -O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3132071267446905,1.863247733673337,0.11530834282897962,2.5111059106604015 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3136783878495786,2.3457079184197034,0.11383887896752154,2.513517896731636 -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.324820647316994,0.7637598179628551,0.10017371225225635,2.549467582381731 -N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.32765353974566,1.8155357106530094,-0.1470910707681845,2.8023981502595046 -CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3281401738894867,1.0653500770992892,-0.5998241612181598,3.256104508997133 -N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3287287108635737,1.8250684064715574,0.11126221317707441,2.546195208550073 -Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.329355587247609,1.0357262236334814,-0.3331593232363186,2.9918704977315365 -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3340522644933686,1.411773125869789,-0.16099135869318149,2.8290958876799186 -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3357167181935943,1.6308806632155042,-0.1958013548610007,2.8672347912481895 -CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3381010144059176,1.549581519063189,-0.1501495863130511,2.826351615124886 -CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3425979445939942,0.6026162443427237,0.6895710659477687,1.9956248232402196 -CN1CN(C)CSC1=S,1.3434153740241839,1.4859838195993507,-0.5393940226753255,3.226224770723693 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.3436398002595211,1.5913361259361893,0.15062306794381009,2.536656532575232 -CNC(=O)ON=CC(SC)(C)C,1.3492345380583741,3.279352906359489,0.3231273693852079,2.3753417067315405 -COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3588940090647434,-0.04898530257071102,-0.2915722540148511,3.009360272144338 -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.363667108982067,2.1221450940410347,-0.08725224682712152,2.8145864647912555 -Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3636807647320384,0.24986813023130466,0.24298181271286712,2.4843797167512096 -CNC(=O)O/N=C(\SC)/C,1.370273914781264,0.9267583523880014,0.0024936128473667107,2.7380542167151614 -Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3703256974860039,2.4811177240761255,0.3340329707171774,2.4066184242548303 -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3714097162527992,1.2544489954403404,-0.05381833486159593,2.7966377673671943 -Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,, -Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,, -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3762587488080837,1.6922125433461526,-0.17297831114686635,2.925495808763034 -N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3782656078705777,0.40346887816639565,0.022571718072323055,2.7339594976688324 -FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.3924582865512813,1.9951629390616903,0.0880310289616053,2.696885544140957 -CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4012529526399602,2.408089899068857,0.21896732203944924,2.583538583240471 -CNC(=O)Oc1cccc(c1)N=CN(C)C,1.4026904809192595,1.2479822997809782,-0.10564302868900621,2.911023990527525 -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4046273345888982,1.2716218656999372,0.091215661554229,2.7180390076235676 -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.409741771900682,1.876475019057268,0.1864123378236906,2.6330712059776733 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