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
|
SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCOC(=O)c1ccccc1C(=O)OCC,-0.8370100645050937,-1.300073495267144,-1.6741483492890255,0.00012822027883785392
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.44403527771508333,0.7526160071097443,-1.112159357685514,0.22408880225534733
C[N]1(C)CCCCC1,-0.411033878655308,-0.11839701195157529,-1.745889181815833,0.923821424505217
COC(=O)c1ccccc1C(=O)OC,-0.3546310887442844,-1.0128372247051722,-2.0032155722907925,1.293953394802224
COC(=O)c1ccc(cc1)O,-0.34093997851180363,-0.9938284615355355,-1.6142351761037723,0.9323552190801649
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.2999820599797061,-0.3335681749239878,-2.336449199784935,1.7364850798255227
ClCC[N+](C)(C)C,-0.18180692836685125,-0.025387799890407722,-0.7811049423214849,0.4174910855877824
CC(OC(=O)Nc1ccccc1)C,0.005061882632518843,0.7909678031634652,-1.686986895870403,1.6971106611354407
ClCC[N](C)(C)C,0.03309339253515783,-0.3507905474264569,-0.30900749229323377,0.3751942773635494
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17341834123842617,-0.6840010770259624,-0.369665197128178,0.7165018796050303
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.18148904996651877,2.197760066703943,-1.2728772662405146,1.635855366173552
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.33002089975400073,0.5244304978725236,-0.08233397491751665,0.7423757744255182
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.42281650039615654,0.4343882750979413,-0.586413789224745,1.4320467900170581
Clc1ccc(cc1)Cl,0.5382154369801656,-0.3098004456017336,-0.9711767615077024,2.0476076354680335
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5443211634833082,0.27691392283721084,-0.5343409688764665,1.622983295843083
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5538077526920319,1.2698758559694194,0.12889054391746335,0.9787249614666004
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5834656394321274,0.29099307039793554,-0.25174948988069,1.4186807687449448
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.5929732675468257,1.1227611514363303,-0.9665991079596404,2.152545643053292
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.5931369798207013,1.0760827768868946,-1.3295308367921879,2.5158047964335903
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6180707138323848,1.3000842641666306,-1.5771439168696664,2.8132853445344357
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6183181033986996,1.500120551043568,-0.3121155459893188,1.548751752786718
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6406512321432409,1.204123085861569,-0.31625524939671246,1.5975577136831944
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6461493943447365,0.6934790190863317,0.07541723029792047,1.2168815583915524
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.6487348903076077,1.8417279953479162,-0.7216821167060651,2.0191518973212803
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.6747364710921058,1.2508978152709322,-0.764599966004883,2.1140729081890948
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7048465404320757,0.6687866205177715,-0.5099146079632925,1.919607688827444
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7257069022311738,1.0440453166077193,0.1757681819071122,1.2756456225552355
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.7323369621101146,0.4613885686555222,-0.22008287660862857,1.6847568008288576
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7758677121083559,1.4432475594325607,0.1143538152057666,1.4373816090109452
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8078598568427287,0.40281883334761076,-0.08477368193916246,1.7004933956246198
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8154576385757448,1.1902114152572187,-0.19086759880796644,1.821782875959456
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.8208769675021408,0.3286512527182731,-0.485285492755831,2.1270394277601126
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.867238375377393,1.7930123052435918,-0.764742769639524,2.49921952039431
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.8810886106643333,1.5893745854018753,-0.8243499767178145,2.5865271980464812
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8854430922488048,1.253093479525902,-0.06331177548445188,1.8341979599820615
CCSC(=O)N1CCCCCC1,0.8871157093057233,1.5367491723403042,-0.2797384558560406,2.0539698744674872
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.932127966504802,1.4237162949891773,-0.05245178414146956,1.9167077171510736
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9607654770388614,0.9654517529015312,0.32720660375034827,1.5943243503273745
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.9933505027218723,0.2448724686893053,-0.9734910303008493,2.960192035744594
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.9957458449505873,0.6990959232648295,-0.11073567963559239,2.102227369536767
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0025319682304328,0.36853593732630685,-0.1470349837265199,2.1520989201873855
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.018617710205671,0.34459526699145665,0.08695419919871661,1.9502812212126255
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0423643522103792,1.4073569873961393,-0.47459650016547217,2.5593252045862305
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0434239900090239,1.112916569666931,-0.4417339929238311,2.528581972941879
NC(=N)NCCCCCCCCNC(=N)N,1.046904900541644,1.0914077611524307,0.6024978100381186,1.4913119910451693
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.065580587089146,1.5947226210669956,0.4637497132041484,1.6674114609741435
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0803355604159302,1.5913530743442346,-0.09544597671889532,2.2561170975507556
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.093756761539861,1.5497336697290072,0.3417001334831383,1.8458133895965836
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1251341708050022,2.3457079184197034,0.5567196088996671,1.6935487327103373
OC(=O)COc1ccc(cc1C)Cl,1.1300715902953602,1.3619681642499644,-0.3928808207623249,2.653024001353045
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.140350096424813,0.8409745087750948,-0.15906866486714555,2.4397688577167713
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1687137375772116,1.2267915364902278,0.442963891184023,1.8944635839704003
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1962965935433945,1.4910530201781254,0.2952203028004401,2.097372884286349
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2078108177156763,2.170818490231342,0.46028992433000593,1.9553317111013468
CCCN(C(=O)SCC)CCC,1.2181208342441197,1.1011057762548884,-0.5366844291118507,2.97292609760009
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.2267892522452761,0.446231021019864,0.059070044179798,2.394508460310754
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.2290584642368096,1.5762300113736614,1.2017561724094663,1.256360756064153
OC(=O)C(Oc1cccc(c1)Cl)C,1.2688868701917368,0.30236968685337956,0.3043608891206412,2.2334128512628326
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.272568405830823,1.286098038116031,-0.18000203188304198,2.725138843544688
OC(=O)COc1ccc(cc1Cl)Cl,1.2940536702099834,0.5520671344078197,0.3747254683044451,2.2133818721155216
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.307968555194375,1.8250684064715574,0.6457831402199155,1.9701539701688344
CCSC(=O)N(CC(C)C)CC(C)C,1.3176810455469876,0.33720440522271905,0.16931613118438915,2.466045959909586
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3410620100937982,1.1715755542485882,0.05999749578898128,2.622126524398615
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3653813446023095,1.549581519063189,0.8188742574761888,1.9118884317284301
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3793884865951995,0.8442020296654076,1.1366953113639247,1.6220816618264744
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.400290210280719,0.8951787961648487,0.2664802078726458,2.5341002126887924
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.406640920274055,1.5561583389288367,0.6127107129295228,2.2005711276185873
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4138993066545986,2.138294674164148,0.5423466210077708,2.2854519923014265
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4241136067719982,1.5738792912533845,0.7382120946330134,2.110015118910983
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4522720983578052,1.6922125433461526,0.4250157646187651,2.4795284320968456
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.467812596328255,2.1597809534601558,0.5500010433463091,2.3856241493102006
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4833009345009622,0.8323812299293085,0.6545171788417207,2.3120846901602037
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.4933798777263922,1.225205758260884,1.038021442245198,1.9487383132075864
COC(=O)Nc1nc2c([nH]1)cccc2,1.5423004503450832,0.14495892528589976,0.3031609568942335,2.7814399437959327
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5600158134970257,1.598814644976232,0.28652565860942425,2.8335059683846273
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.578759944445773,2.2845565889047834,0.9052269084437082,2.2522929804478378
[S]C(=S)NCCNC(=S)S[Mn],1.598089815353616,0.597669823868334,1.2691929083833997,1.9269867223238324
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6015245366090984,2.309954619710552,0.8160849390186764,2.3869641341995207
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.606001016974945,1.549581519063189,1.138191844665517,2.073810189284373
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6192213500716994,1.6042019938366077,0.7549829911066055,2.4834597090367936
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6307594953831186,1.2211327542550814,0.6861175644528081,2.5754014263134293
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6691782694201736,1.6004820295651263,0.7859624152148486,2.552394123625499
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6696069536776386,1.0357262236334814,0.5692653267315289,2.7699485806237485
CON(C(=O)Nc1ccc(cc1)Br)C,1.7348206757027769,1.5797464954135645,0.5087961919000095,2.9608451595055443
CCNc1nc(NC(C)C)nc(n1)Cl,1.8004917568753196,1.1473611962004826,1.1700073376559643,2.430976176094675
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8544388171886226,1.9591604053146598,1.6257768521215825,2.0831007822556624
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.857166570019257,2.3796869305976593,0.1919247243015445,3.5224084157369697
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.8579692742920217,2.3796869305976593,-0.0882655157655905,3.804204064349634
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.927806431227453,1.8510890068906436,1.6680194216191897,2.187593440835716
CCNc1nc(NCC)nc(n1)Cl,1.9996561418144898,1.5929887382061456,1.1295855648969666,2.869726718732013
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2669139426386247,2.67993684040502,0.3836651127368931,4.150162772540356
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4227546396361834,2.1632497125104866,1.3599539204685467,3.48555535880382
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.427757642463682,3.0223586898833017,1.1891520929913195,3.6663631919360444
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.512306381495352,2.3806193392221147,1.5470183885383975,3.4775943744523063
CCSCSP(=S)(OCC)OCC,2.790882716310415,3.211485180279816,1.9632813663657116,3.6184840662551183
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.8325650714917345,2.574873529491226,1.403562824560694,4.261567318422776
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,2.8584341426066855,2.804590566004922,2.2424799337925334,3.4743883514208376
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.242009158195384,2.30671720992754,1.7565807831170788,4.727437533273688
|
