1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
|
SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCOC(=O)c1ccccc1C(=O)OCC,-0.8131598695559016,-1.300073495267144,-1.644551796314825,0.018232057203022012
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.42818562065664917,0.7526160071097443,-1.170930976154624,0.31455973484132566
C[N]1(C)CCCCC1,-0.42210539698175426,-0.11839701195157529,-2.1946273738586184,1.3504165798951098
COC(=O)c1ccccc1C(=O)OC,-0.4043170573535165,-1.0128372247051722,-2.1119697598652816,1.3033356451582487
COC(=O)c1ccc(cc1)O,-0.3036696074406008,-0.9938284615355355,-1.624349538450672,1.0170103235694707
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.23663053363705333,-0.3335681749239878,-2.4317710987955623,1.9585100315214559
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.1867090466786571,-0.07509896249967626,-1.6445984790236408,1.2711803856663264
ClCC[N+](C)(C)C,-0.18373554933678096,-0.025387799890407722,-0.6312999612174768,0.2638288625439149
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,-0.028492276804183828,-0.2291345059654671,-1.2012815131584889,1.1442969595501213
ClCC[N](C)(C)C,0.042299230530483414,-0.3507905474264569,-0.2854430496578721,0.3700415107188389
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.042333046288222424,0.5521445556544645,-3.42566057269631,3.5103266652727547
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.21369908718894576,2.197760066703943,-1.4495190929241075,1.876917267301999
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.38997810916054315,0.4343882750979413,-0.5393277535965919,1.3192839719176783
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.40030931761078414,0.5244304978725236,-0.09927455098886301,0.8998931862104314
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.4802466000915624,1.3000842641666306,-1.5934506240454733,2.553943824228598
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.4886267795976623,0.27691392283721084,0.14121557724582212,0.8360379819495025
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.5744059544107609,1.1227611514363303,-0.9852622079584847,2.1340741167800066
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6170049302210167,0.29099307039793554,-0.39862895121947417,1.6326388116615074
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.6310381773960064,1.0440453166077193,0.21693517329554335,1.0451411814964695
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6349128797535077,0.6934790190863317,0.028579697948489247,1.2412460615585261
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6422639518374699,1.204123085861569,-0.20719540805090697,1.4917233117258468
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.6442304094919054,1.2508978152709322,-0.9028261419985124,2.191286960982323
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.6756633842708125,1.2698758559694194,0.5220499999470909,0.8292767685945341
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6835446546831545,-0.04743064015554219,0.3310166370695789,1.0360726722967302
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.7196008914256098,1.7930123052435918,-1.2317599404530128,2.6709617233042326
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7381701557067727,0.6990959232648295,-0.19482850940717555,1.671168820820721
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7527216406234662,1.4432475594325607,0.17890464023405872,1.3265386410128737
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7664585214730067,0.6687866205177715,-0.3297895910420391,1.8627066339880525
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.7908333753033355,1.0760827768868946,-1.3557682381552314,2.9374349887619027
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8363110220717199,1.1902114152572187,-0.2167676290112318,1.8893896731546715
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8692150950922544,1.253093479525902,-0.22320767006397757,1.9616378602484863
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.8809390658163835,0.34459526699145665,0.12018317892087416,1.6416949527118927
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8817289982831876,1.5893745854018753,-0.4174242759597603,2.1808822725261354
CCSC(=O)N1CCCCCC1,0.9065822981190435,1.5367491723403042,-0.3339673868532065,2.1471319830912936
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.9262819274002431,0.2448724686893053,-0.5327183985514182,2.3852822533519045
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9588122063700005,1.4237162949891773,-0.055069583621282336,1.9726939963612833
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9683598069933811,0.9654517529015312,0.17804105066837583,1.7586785633183863
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,0.9752704734295072,0.446231021019864,-0.9007755849960473,2.851316531855062
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.982443323405749,1.0914292030286552,-0.2094450280095539,2.174331674821052
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9951050735443849,0.36853593732630685,-0.0651592006297741,2.055369347718544
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,1.0128517077768624,1.8417279953479162,-0.6074298367319317,2.6331332522856563
NC(=N)NCCCCCCCCNC(=N)N,1.0512935333986806,1.0914077611524307,0.5122701545833607,1.5903169122140004
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0618482744607656,1.112916569666931,-0.40438963643188797,2.528086185353419
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.072370576010839,1.4073569873961393,-0.41869825714357245,2.563439409165251
OC(=O)COc1ccc(cc1C)Cl,1.106510009085713,1.3619681642499644,-0.29541791575151266,2.508437933922939
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1178142148236576,2.3457079184197034,0.4212896665723077,1.8143387630750074
CNC(=O)O/N=C(\SC)/C,1.1193750914462024,0.9267583523880014,0.6578564346214911,1.5808937482709138
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],1.1209655358097124,0.3286512527182731,0.1249337251581163,2.1169973464613085
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.129223502313166,0.8409745087750948,-0.2659401258628258,2.524387130489158
CNC(=O)ON=C(SC)C,1.1349650728335707,1.0595589658676712,0.5555317935566112,1.7143983521105302
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.1658484576929986,0.4613885686555222,0.4664325000471832,1.865264415338814
CCCN(C(=O)SCC)CCC,1.1774970415117871,1.1011057762548884,-0.804091109415924,3.1590851924394983
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1828965862316103,1.2267915364902278,0.5115920921016062,1.8542010803616145
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2151746688934792,2.170818490231342,0.589278651667687,1.8410706861192714
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2256013002731179,1.4910530201781254,0.3219247184651157,2.1292778820811202
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.22860582584693,1.5762300113736614,1.2019820460345405,1.2552296056593193
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.2367872169410257,1.5913530743442346,0.0870668745605867,2.3865075593214646
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2377272232668657,1.286098038116031,-0.22981535190929092,2.7052697984430223
CCNc1nc(NC(C)C)nc(n1)Cl,1.2541614082392798,1.1473611962004826,0.45077494648454797,2.0575478699940115
OC(=O)COc1ccc(cc1Cl)Cl,1.2886519760701258,0.5520671344078197,0.4097610511559311,2.1675429009843206
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3154581773400171,1.8250684064715574,0.572005684135983,2.0589106705440514
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3369628204949657,1.5497336697290072,0.5572927608087364,2.116632880181195
CCSC(=O)N(CC(C)C)CC(C)C,1.3411935450348622,0.33720440522271905,0.07121779051530974,2.6111692995544145
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3520609627577913,1.1715755542485882,0.031484984731280585,2.672636940784302
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3567580079773038,0.8951787961648487,0.31777033299483937,2.3957456829597685
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.364144558983451,1.549581519063189,0.6784227436388685,2.0498663743280336
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3794964439460404,0.8442020296654076,1.1229316984783138,1.636061189413767
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4030812331325997,2.138294674164148,0.2962543719596751,2.5099080943055245
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4199791739776855,1.5738792912533845,0.711837569549499,2.128120778405872
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4391162449114059,1.6922125433461526,0.49913587960052597,2.3790966102222857
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4399915948594795,1.5561583389288367,0.6357211105500314,2.2442620791689274
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.5119517654481116,1.225205758260884,1.0919096151282504,1.9319939157679729
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5155846606187175,2.1597809534601558,0.813227204455287,2.2179421167821483
CON(C(=O)Nc1ccc(cc1)Cl)C,1.5178978741073856,2.0307005985741227,0.4762730945172329,2.559522653697538
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.5263205180142954,1.2211327542550814,0.6882656614598811,2.3643753745687097
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5440338302248031,0.8323812299293085,0.7911710322018068,2.2968966282477994
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5543689690137,2.2845565889047834,0.8258778692648472,2.2828600687625524
COC(=O)Nc1nc2c([nH]1)cccc2,1.5672359292256253,0.14495892528589976,0.4375302967367667,2.6969415617144836
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5739088335859583,1.598814644976232,0.3066026967733091,2.8412149703986076
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6093541340303636,2.309954619710552,0.8826476739538424,2.336060594106885
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6116492765141213,1.549581519063189,1.1527630247009217,2.070535528327321
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.667604999751091,1.0357262236334814,0.5462726974552439,2.7889373020469383
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.752840193196464,1.182467683028378,0.7906485880259838,2.715031798366944
CON(C(=O)Nc1ccc(cc1)Br)C,1.7571679113543246,1.5797464954135645,0.5604334581110146,2.9539023645976346
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7753929686891388,1.6004820295651263,0.8970922541735924,2.6536936832046853
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8547778421020618,1.9591604053146598,1.5938586082589188,2.1156970759452047
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.8985287387234222,2.3796869305976593,-0.007818501679409673,3.804875979126254
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.9104499266466934,2.3796869305976593,-0.03394921637321335,3.8548490696666002
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9271428110163682,1.8510890068906436,1.6365832479041758,2.2177023741285606
CCNc1nc(NCC)nc(n1)Cl,2.021562134651509,1.5929887382061456,1.2188638190648284,2.8242604502381896
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2378430576367956,2.67993684040502,0.6239467432437766,3.8517393720298143
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.436375824086263,2.1632497125104866,1.0858860454349613,3.7868656027375653
CCOP(=S)(SCSC(C)(C)C)OCC,2.580201181871007,3.5709705331517814,1.9195844235632218,3.240817940178792
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.759464280847568,2.574873529491226,1.3525432808553357,4.166385280839799
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,2.7803035814504313,2.9375684468373877,2.117898730596729,3.4427084323041335
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,2.858933480864903,2.804590566004922,2.2698253153929735,3.4480416463368324
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.881727629439025,2.7553159367231137,2.3168280230497458,3.4466272358283043
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.253153163127129,2.30671720992754,1.77956663308394,4.726739693170318
CCSCSP(=S)(OCC)OCC,3.3036263178407395,3.211485180279816,1.9525492024515643,4.654703433229915
|
