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
|
SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294998,0.341083103899443
CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.5591028972725183,2.5409070238669744
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,0.006897993720497625,0.33706466889858877
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.38940948182350754,1.3000842641666306,-1.482681831697949,2.261500795344964
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.4462310210198641,1.8417279953479162,-1.748497182577673,2.640959224617401
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.45415167208588125,0.3286512527182731,-0.8341071327426074,1.7424104769143698
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.014774464079029714,1.020166371297089
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.5554422652280655,1.5893745854018753,-1.0857583331921425,2.1966428636482735
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133079,1.0440453166077193,0.04915883701864843,1.0854947170079674
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.5729261041791303,0.2448724686893053,-1.4770424724418703,2.6228946808001306
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.6440145091827779,0.27691392283721084,-0.3460068343010406,1.6340358526665963
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6696281692176134,1.204123085861569,-0.3032177242539539,1.6424740626891805
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158989,1.0760827768868946,-1.396949639954025,2.7409635479858228
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.7410560458270756,1.253093479525902,0.2719243477222782,1.2101877439318731
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.3369897561529681,1.3434937587878486
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.914967946962185,1.7930123052435918,-0.7669710015593527,2.5969068954837224
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.9160944227123866,1.1902114152572187,0.058202322271559415,1.773986523153214
CNC(=O)ON=C(SC)C,0.9267583523880014,1.0595589658676712,0.6678210732877135,1.1856956314882894
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.9411720672204669,0.40281883334761076,-0.1718130654343506,2.0541571998752843
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9882625780424082,0.34459526699145665,0.031318598259950536,1.945206557824866
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9936908951508764,0.36853593732630685,-0.3489552012536389,2.3363369915553918
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9955461440956712,1.5913530743442346,-0.2736709910625508,2.264763279253893
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.018434334306937,0.6990959232648295,0.5737407837319753,1.463127884881899
CNC(=O)O/N=C(\SC)/C,1.0595589658676712,0.9267583523880014,0.5772329086434385,1.541885023091904
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,1.5947226210669956,0.4140738338544866,1.7281425663390615
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.117348967570475,1.5497336697290072,0.3674966507186219,1.8672012844223282
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1398473897523569,1.4073569873961393,-1.0572649111176238,3.3369596906223373
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1429580825833277,1.1715755542485882,0.16519910713260066,2.120717058034055
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218476,1.2267915364902278,0.03006286764460997,2.320643209199085
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1838034627625664,1.112916569666931,-0.5488297310291974,2.91643665655433
CCNc1nc(NC(C)C)nc(n1)Cl,1.1884535763302977,1.1473611962004826,0.7076587506313603,1.669248402029235
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.228849942742214,1.286098038116031,0.22391197632806836,2.2337879091563595
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2451096252659142,0.446231021019864,-0.35639061838429353,2.846609868916122
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2720120279431697,0.8951787961648487,0.08438812194123058,2.459635933945109
OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.11331611803719333,2.4674770468097496
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2926366121738129,2.3457079184197034,0.6087189674957241,1.9765542568519017
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3745857524755498,0.8323812299293085,0.570334630499469,2.1788368744516307
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.397894682807939,1.6922125433461526,0.11334079746883519,2.682448568147043
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4764466094375324,1.5561583389288367,0.9318300971363,2.0210631217387647
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4857434193443673,2.1597809534601558,0.6651358877934408,2.3063509508952937
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4877923506899162,1.5738792912533845,0.7998305174133207,2.1757541839665118
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.507110119093896,1.8250684064715574,0.7442886164722401,2.269931621715552
CON(C(=O)Nc1ccc(cc1)Cl)C,1.5228920251829052,2.0307005985741227,0.2084754820696353,2.837308568296175
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.5495815190631888,1.549581519063189,1.3876333843857924,1.711529653740585
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6175150185701135,2.138294674164148,0.9376686901219012,2.2973613470183256
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.623526826109727,1.549581519063189,1.204531205097886,2.042522447121568
CCNc1nc(NCC)nc(n1)Cl,1.6671292160263464,1.5929887382061456,0.8596358386526425,2.4746225934000505
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6688630687536725,1.0357262236334814,0.44948555284848446,2.8882405846588606
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.4865084368254098,1.8544517878571432
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.708415149552353,1.2211327542550814,0.7903635313818305,2.6264667677228752
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.727177273703254,2.2845565889047834,1.2355841119854445,2.218770435421064
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7860327006117207,1.6004820295651263,0.8665563871316834,2.705509014091758
CON(C(=O)Nc1ccc(cc1)Br)C,1.853850478079629,1.5797464954135645,0.4157690760298165,3.2919318801294413
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.1044767111432936,2.30671720992754,0.2820963165000967,3.9268571057864907
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.1735153216338507,2.309954619710552,1.5177048605200936,2.829325782747608
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.284377493641497,2.67993684040502,-0.051140260267335425,4.61989524755033
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.435408990943892,2.1632497125104866,0.8731565084388309,3.9976614734489533
CCSCSP(=S)(OCC)OCC,3.0097062381173734,3.211485180279816,1.7203888462710328,4.299023629963714
|
