diff options
Diffstat (limited to 'paper/data/combined-test-predictions.csv')
| -rw-r--r-- | paper/data/combined-test-predictions.csv | 297 |
1 files changed, 147 insertions, 150 deletions
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv index 976ca41..bcaa321 100644 --- a/paper/data/combined-test-predictions.csv +++ b/paper/data/combined-test-predictions.csv @@ -1,151 +1,148 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001361095787305931,0.026175977495430252,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719490734748,0.015808512748976208,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.000277363084031507,0.0034018170593390737,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.0006144925543928096,0.0016526156453431208,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.0008728063120409454,0.014239911275829733,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.011977939066676562,1,combined-prediction -COP(=O)(SC)N,0.0020548549621536454,0.33442367385922134,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.00964124005965057,1,combined-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.01194888189741255,1,combined-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211972577347,0.021095802363679302,1,combined-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.011073447351926287,1,combined-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049417895576815835,0.0019642241382633796,1,combined-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.008370828170108851,1,combined-prediction -CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648043851348,0.14135429894506182,1,combined-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.006200913183680908,0.025119767468768657,1,combined-prediction -OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.049903283432057355,1,combined-prediction -COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319665576013,0.05467617173701966,1,combined-prediction -Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.0502876438433783,1,combined-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105098020530036,0.023715894144774607,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.007818698763639501,0.027207411211583155,1,combined-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.02036765211069526,1,combined-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.008855868434313272,0.012661569287564251,1,combined-prediction -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.009706945232441807,0.00036386924695734017,1,combined-prediction -CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.007302272401231296,1,combined-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.024813902049782052,1,combined-prediction -CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.012455788330375379,0.12913282716460453,1,combined-prediction -CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.05274344365338547,1,combined-prediction -N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.07089396189028405,1,combined-prediction -Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.026214170808255468,1,combined-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.01357913208550989,1,combined-prediction -N#Cc1c(Cl)cccc1Cl,0.016568667498017633,0.0921129946367937,1,combined-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.013006855002501155,1,combined-prediction -BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.042806163072444434,1,combined-prediction -CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.018038670157326797,0.042584273505466334,1,combined-prediction -CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05900731758603697,1,combined-prediction -CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.020087610909726116,0.04976438552720587,1,combined-prediction -COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02048398681663214,0.055364745981801966,1,combined-prediction -CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.027234228930536335,1,combined-prediction -COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14228039453342656,1,combined-prediction -CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04491567539992076,1,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025427825579407606,0.14262489512256243,1,combined-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.10144600229996162,1,combined-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.025750915471868897,0.01709608560436501,1,combined-prediction -N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.026997497601947272,0.167935147286533,1,combined-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10756688196876785,1,combined-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207113064839383,0.016181663783863653,1,combined-prediction -CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.14416196256229533,1,combined-prediction -CON(C(=O)Nc1ccc(cc1)Br)C,0.03130067550140176,0.04331377020795739,1,combined-prediction -CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1,combined-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.03316084217977319,0.09413505727494445,1,combined-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0341788251725187,0.08067037428729226,1,combined-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288315455876,0.007284468451831286,1,combined-prediction -CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03508230910777224,0.047490155350518225,1,combined-prediction -Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03798219426521996,0.04563102499286343,1,combined-prediction -CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.026593616679335016,1,combined-prediction -CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.03101114141686048,1,combined-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.042491175292669145,0.012534951842686624,1,combined-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045140176541360745,0.11918717728199056,1,combined-prediction -CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.052029910797683425,1,combined-prediction -CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.03602454025477674,1,combined-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.01934170105611924,1,combined-prediction -COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.30333289283418186,1,combined-prediction -CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.20999292062465813,1,combined-prediction -O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.028785189377791072,1,combined-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.08591820939424627,1,combined-prediction -OC(=O)COc1ccc(cc1C)Cl,0.057322598023636456,0.06409863417711698,1,combined-prediction -CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.057576722828150476,0.1896606844312623,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.016001687478085606,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.027078346141040016,1,combined-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06061453423316249,0.09289647796203974,1,combined-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.06267621846158328,0.07907394396694326,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06288907725176857,0.24059334196784166,1,combined-prediction -CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.029336721918170473,1,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.05286631638058653,1,combined-prediction -CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539,combined-prediction -O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758613754894155,0.06936283864904705,1,combined-prediction -CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06839527058523667,0.12843709655351573,1,combined-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.07255184301853296,1,combined-prediction -OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0721330354641874,0.04327585927626025,1,combined-prediction -O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.057843156201256546,1,combined-prediction -OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.1554702671615349,1,combined-prediction -CCNc1nc(NC(C)C)nc(n1)Cl,0.07789199862212233,0.04120360138919732,1,combined-prediction -O=C(C1=C(C)OCCS1)Nc1ccccc1,0.08117223892684251,0.21865371953286192,1,combined-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827758354922366,0.02137860199550009,1,combined-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07311717098654681,1,combined-prediction -O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.061223837435072606,1,combined-prediction -CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783443947180365,0.07084460220094288,1,combined-prediction -CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.13348596957039296,1,combined-prediction -N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.049528243300647194,1,combined-prediction -ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.09583741068272783,0.05112367301257726,1,combined-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967821447110451,0.01969166251145765,1,combined-prediction -COP(=O)(NC(=O)C)SC,0.10236623790044716,0.01603420284847195,1,combined-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.11086164698737522,0.08912049056135805,1,combined-prediction -COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045292283465,0.03652048573032131,1,combined-prediction -Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.11516531274058425,0.05167638607399666,1,combined-prediction -COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412602138191925,0.23311870284543604,1,combined-prediction -CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12855945536132327,0.0532083628742947,1,combined-prediction -CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.1367492600870436,1.000096018241897,1,combined-prediction -c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.07124290059304189,1,combined-prediction -CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.4889107282616925,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.014761743547403035,1,combined-prediction -Cc1cccc2c1n1cnnc1s2,0.1506048130761757,0.3856935237852282,1,combined-prediction -ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.24709110501373716,1,combined-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.15338553104123837,0.07663751118571574,1,combined-prediction -Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.19454416629038565,1,combined-prediction -c1ccc(cc1)Nc1ccccc1,0.16546268922726798,0.251186443435064,1,combined-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.024541035827570765,1,combined-prediction -CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.1767866659490005,0.03831103939366669,1,combined-prediction -C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18559079091504613,0.15407527700390689,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20017699986539617,0.1291134993044419,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068313193675311,0.16342863567669358,1,combined-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666838084755125,0.07899149299378624,1,combined-prediction -CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.057817340618821475,1,combined-prediction -CNC(=O)Oc1ccccc1OC(C)C,0.23417894234275483,0.05328869177586038,1,combined-prediction -CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2408184692696632,0.15669364902191532,1,combined-prediction -O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443853488009,0.07178252950433611,1,combined-prediction -Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.0672060941474649,1,combined-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.2594374890563992,0.04040958911705992,1,combined-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.27189561466298434,0.2470979480063625,1,combined-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.04220782045663329,1,combined-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.024525489375934365,1,combined-prediction -CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.1209025875895827,1,combined-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170568268957544,0.06564925552956072,1,combined-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207588849423984,0.14729599082809905,1,combined-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.3169092998307417,0.2948426093660432,0.25,combined-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935301892961466,0.07976114599708196,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.059860013602209265,1,combined-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.13723730603736453,1,combined-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44926154899338216,0.1795731486323763,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.0731675127439027,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4837900188743661,0.12263485736061217,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.5144905821145022,0.10982169517930987,1,combined-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5170806512852409,0.3350153436602428,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.08251097640354867,1,combined-prediction -O=Cc1ccco1,0.624453213155231,0.12486833177320306,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.15109322689681717,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7681550277825105,0.747753445270089,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.49783922754030796,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.4720460499425296,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351128195663594,0.8106254748473309,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499546987221808,0.08145337691491894,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9077984526598573,0.1053554610733538,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.4231253966583784,1,combined-prediction -ClCCP(=O)(O)O,0.9723587138566308,2.424380344082731,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.2488946852404996,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.43069366532085357,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.13193009603279973,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.10044437465404735,1,combined-prediction -Oc1ccccc1c1ccccc1,3.119727015073393,0.20273166023828124,1,combined-prediction -OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666,combined-prediction +N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.039022538851494495,1,combined-prediction +OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.03948339076478926,1,combined-prediction +CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.008473186895938114,1,combined-prediction +CCSCSP(=S)(OCC)OCC,0.00061449,0.004623522683397091,1,combined-prediction +CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.0031944720357688604,1,combined-prediction +CNC(=O)CSP(=S)(OC)OC,0.0010905,0.0038098395044751563,1,combined-prediction +COP(=O)(SC)N,0.0020549,0.09818424679489751,1,combined-prediction +CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.00988572562602097,1,combined-prediction +CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.02222888639595187,1,combined-prediction +CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.016648796015633783,1,combined-prediction +COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.01321747456225016,1,combined-prediction +CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.015103099200695285,1,combined-prediction +CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.00592060461106598,1,combined-prediction +CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.12362254831395794,1,combined-prediction +COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010789190380142085,1,combined-prediction +OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.04257116270786131,1,combined-prediction +COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.028731721839886464,1,combined-prediction +Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.057931913477062655,1,combined-prediction +COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.022973094599765903,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.01904109290365828,1,combined-prediction +CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.006469767368123149,1,combined-prediction +CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.10230242774331191,1,combined-prediction +COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.009448092921794311,1,combined-prediction +CCCSP(=O)(SCCC)OCC,0.010069,0.004194126927091062,1,combined-prediction +O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0008008953177590316,1,combined-prediction +CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06973762406858972,1,combined-prediction +CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.18360778912736755,1,combined-prediction +N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.09015101097920408,1,combined-prediction +Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.05971369163412829,1,combined-prediction +CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.016481950115306176,1,combined-prediction +N#Cc1c(Cl)cccc1Cl,0.0165685,0.1658161315081919,1,combined-prediction +CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.00978872592951303,1,combined-prediction +BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.03832367626737259,1,combined-prediction +CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.08348456338735837,1,combined-prediction +CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.027040139653104405,1,combined-prediction +CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.0027338392816418176,1,combined-prediction +COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.028633323439066778,1,combined-prediction +CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.044320005108853276,1,combined-prediction +COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.03704820705989221,1,combined-prediction +CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.09126100930433,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.06621845195538036,1,combined-prediction +O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10531395667794795,1,combined-prediction +CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.03168944346172917,1,combined-prediction +N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.07964244695780903,1,combined-prediction +C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.09142813392134397,1,combined-prediction +N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.03698441524216543,1,combined-prediction +CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.07104031118548645,1,combined-prediction +CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05304004576677042,1,combined-prediction +CN1CN(C)CSC1=S,0.03266,0.01923980126139481,1,combined-prediction +ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.13857140347788438,1,combined-prediction +CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.08125811121973406,1,combined-prediction +CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.007830955706477233,1,combined-prediction +CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.009766846445072036,1,combined-prediction +Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06415089646092816,1,combined-prediction +CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05556295494667839,1,combined-prediction +CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.0032617981006734013,1,combined-prediction +COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.010211437221564543,1,combined-prediction +O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.05041126639340747,1,combined-prediction +CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.05354491933842585,1,combined-prediction +CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.017202612277053043,1,combined-prediction +C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.06011938401742085,1,combined-prediction +COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.1908224448921926,1,combined-prediction +CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.5465924329208867,1,combined-prediction +O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.06473275982466375,1,combined-prediction +OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.14322965816461838,1,combined-prediction +CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.13338158444035222,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03245061239347615,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.07290472502956896,1,combined-prediction +CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.39830685111814285,1,combined-prediction +Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.052359738817201955,1,combined-prediction +Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.01859327882379406,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.1909349806372924,1,combined-prediction +CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.0464569036947012,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06581511695815281,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.12185331753342989,1,combined-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07762083466304837,1,combined-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.07610192942622293,1,combined-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.09905635264223316,1,combined-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.1463259297634669,1,combined-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.06323091346400081,1,combined-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04638627931266498,1,combined-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.2789345794642376,1,combined-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.030841592897686978,1,combined-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.05596475248305545,1,combined-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06060471282793136,1,combined-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.04420122729936757,1,combined-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.12717891080253843,1,combined-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.04420527338606523,1,combined-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.0591800551988604,1,combined-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.09319818484469276,1,combined-prediction +COP(=O)(NC(=O)C)SC,0.1023645,0.0041886551049448596,1,combined-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.06920043917070841,1,combined-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.1744702003326465,1,combined-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.061727457073021366,1,combined-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.043137715833394395,1,combined-prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.04955955025778615,1,combined-prediction +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.12747596756363747,1,combined-prediction +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.35381771338628926,1,combined-prediction +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.3542152679528958,1,combined-prediction +N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.03886510099504741,1,combined-prediction +Cc1cccc2c1n1cnnc1s2,0.150605,0.41714139302422815,1,combined-prediction +ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.29041935325898594,1,combined-prediction +CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.06802802158630863,1,combined-prediction +Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.2101114667930478,1,combined-prediction +c1ccc(cc1)Nc1ccccc1,0.16546,0.41307977158298376,1,combined-prediction +Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.025329725117915806,1,combined-prediction +CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04579151138298477,1,combined-prediction +C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.13713301043866166,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.2867640468736943,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.10932313569367094,1,combined-prediction +CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.18648537351162567,1,combined-prediction +CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.01653873457883349,1,combined-prediction +CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.20888356971598313,1,combined-prediction +CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.09371820072610379,1,combined-prediction +O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.12331774515964003,1,combined-prediction +Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07466919952397302,1,combined-prediction +CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.03972237368888107,1,combined-prediction +CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.1467738706866531,1,combined-prediction +OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.09635861747387599,1,combined-prediction +CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.004526143966371758,1,combined-prediction +CNC(=O)Oc1cccc2c1cccc2,0.29818,0.19339016137831955,1,combined-prediction +Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.06048853790778799,1,combined-prediction +ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.31726216078366093,1,combined-prediction +CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2948401415996648,0.25,combined-prediction +ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.14257378251230177,1,combined-prediction +CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.08343135544634725,1,combined-prediction +CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.09694437737358237,1,combined-prediction +N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.12064410035168348,1,combined-prediction +Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.07884919893678415,1,combined-prediction +COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.2799528445986078,1,combined-prediction +Nc1nc(NC2CC2)nc(n1)N,0.514491,0.05608059754600411,1,combined-prediction +CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.2592218632933141,1,combined-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.13140280289407213,1,combined-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.1983616156820635,1,combined-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.6444380783198541,1,combined-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3915874058471919,1,combined-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.6607447731263508,1,combined-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.12844087969884085,1,combined-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.14784204757583647,1,combined-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.10858575592662774,1,combined-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.09941079821123901,1,combined-prediction +ClCCP(=O)(O)O,0.9723550000000001,2.433436432155647,1,combined-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.1402859993986547,1,combined-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4517086261839305,1,combined-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.375096566193633,1,combined-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.0850988265466987,1,combined-prediction +Oc1ccccc1c1ccccc1,3.1197,0.3177483474668348,1,combined-prediction |