SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day])
48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,0.5654310959658013
48413130,CC=NN(C)C=O,1.6003262785189618
48413132,CC(=O)N,-1.7075701760979363
48413133,CC(=O)NC1=CC=C(C=C1)O,-1.0293837776852097
48413139,CC(=O)NNC1=CC=C(C=C1)CO,-0.12710479836480765
48413140,CC(=O)NNC(=O)C1=CC=NC=C1,-0.2648178230095365
48413142,CC(=O)NNC1=CC=CC=C1,0.4672456210075022
48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,1.4685210829577449
48413149,C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,0.4089353929735008
48413156,C=CC#N,0.9244530386074693
48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,0.27736607746618774
48413167,C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,2.4584207560534193
48413173,C=CCOCC1CO1,-0.2013971243204515
48413175,CC(C)CC(=O)OCC=C,0.3545777306509081
48413177,C=CCNN.Cl,0.5016894462103995
48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,-0.09691001300805642
48413180,CCOC1=C(C=C(C=C1)NC(=O)C)N,-1.0293837776852097
48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,0.8068754016455384
48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,0.13489602535887207
48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,1.4282911681913124
48413188,C1=C(OC(=C1)[N+](=O)[O-])C=CC2=NOC(=N2)N,0.29756946355447467
48413192,C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-],1.3467874862246563
48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,-0.7267272090265723
48413198,C1=CC=C(C=C1)C2=CC=C(C=C2)N,1.9065783148377649
48413200,C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)N,1.6363880201078558
48413203,C1=NNC(=N1)N,0.5214335044061567
48413219,COC1=CC=CC=C1N.Cl,-0.7817553746524689
48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.32605800136591223
48413225,CN1CCC=C(C1)C(=O)OC.Cl,0.6861327796308466
48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,0.6861327796308466
48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,3.4989407377822483
48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],1.4921441283041692
48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],-0.04532297878665747
48413263,C1=CC=C(C=C1)C=O,-1.146128035678238
48413264,C1=CC=CC=C1,0.0034883278458213473
48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],1.1475200063631437
48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,0.9665762445130504
48413268,C1=CC(=CC=C1C2=CC=C(C=C2)N)N.Cl.Cl,1.1157712303673961
48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,1.8601209135987635
48413271,C1=CC=C2C(=C1)C=CO2,0.6736641390712486
48413275,C1=CC(=O)C=CC1=O,1.3288271572849168
48413278,C1=CC=C(C=C1)C(Cl)(Cl)Cl,2.692503962086787
48413279,C1=CC=C(C=C1)C(=O)NN,1.1524273408578878
48413280,CC(=O)OCC1=CC=CC=C1,-0.9818186071706636
48413282,C1=CC=C(C=C1)CCl,0.3133637307377066
48413283,C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,-0.7902851640332417
48413286,C1=CC=C(C=C1)CNN.Cl.Cl,0.3595185630295782
48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],1.359518563029578
48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,0.9030899869919435
48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,-0.7363965022766424
48413293,C(C(CO)(CBr)CBr)O,0.2814983111327258
48413296,CC(CCl)OC(C)CCl,-0.04921802267018165
48413297,C(CCl)OCCCl,1.087246696328677
48413299,C(COCCl)OCCl,1.5361070110140926
48413301,C1=CC(=CC=C1COCCl)COCCl,1.8794260687941502
48413302,C(OCCl)Cl,2.8013429130455774
48413307,C(CO)N(CCO)C(=S)[S-].[K+],0.7644715530924511
48413313,C1=CC=C(C=C1)NN=C2C(=CC3=CC(=C(C(=C3C2=O)N)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],1.0381045263321496
48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Cu].[Cu],0.10347378251044466
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],0.4710832997223452
48413325,[O-]Br(=O)=O.[K+],0.4921441283041691
48413328,C(Cl)(Cl)Br,0.5361070110140927
48413329,CCBr,-0.6910814921229684
48413330,C(CBr)O,0.21538270736712464
48413333,C=CC=C,0.5900668766687054
48413334,CCCCOCCO,-1.1613680022349748
48413335,CC(C)(C)O,-2.469822015978163
48413339,CCCCN(C=O)N,0.7798919119599449
48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,-1.4871383754771865
48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,-0.4712917110589386
48413348,CCCCN(CCCC)N,0.5044556624535516
48413349,CCCCNN.Cl,1.012780770091995
48413350,CCCCNNCCCC.Cl.Cl,0.6716203965612623
48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,-1.4345689040341987
48413373,CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,0.2620126736665692
48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,0.2924298239020636
48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-0.8463371121298052
48413376,C(=O)(N)NN.Cl,-0.3010299956639812
48413377,C1=CC=C(C=C1)NNC(=O)N,-0.03742649794062367
48413380,C1=CC=C2C(=C1)C3=CC=CC=C3N2,0.008330992620051499
48413382,C(Cl)(Cl)(Cl)Cl,0.6615435063953952
48413390,C1=CC=C(C(=C1)O)O,-0.3463529744506387
48413395,C(C(Cl)(Cl)Cl)(O)O,0.2189630613788682
48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,-1.404833716619938
48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,3.359518563029578
48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,2.4762535331884354
48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,0.4400933749638875
48413404,CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl,-1.0644579892269186
48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,-0.19865708695442263
48413413,CC(=C)CCl,-1.041392685158225
48413413,CC(=C)CCl,-1.041392685158225
48413415,C1=CC=C(C(=C1)[N+](=O)[O-])Cl,0.0017406615763012698
48413416,C1=CC(=CC=C1[N+](=O)[O-])Cl,-0.47712125471966244
48413417,C1=CC(=C(C=C1N)N)Cl,-0.9360107957152096
48413418,C1=CC(=C(C=C1Cl)N)N,-0.9731278535996987
48413422,CC1=C(C=C(C=C1)Cl)N,-0.13987908640123647
48413423,CC1=C(C=CC(=C1)Cl)N.Cl,0.8386319977650252
48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,1.4762535331884354
48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,0.9136401693252518
48413427,C(C=O)Cl,0.3372421683184259
48413431,C1=CC(=CC=C1N)Cl.Cl,0.2628073572952627
48413434,CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,0.5391021572434522
48413435,C(Cl)(Br)Br,0.175874166083451
48413437,CCCl,-1.4487063199050798
48413441,C(Cl)(Cl)Cl,0.031517051446064856
48413444,C1=CC(=CN=C1)CCl.Cl,-0.146128035678238
48413451,C=CC(=C)Cl,1.034798298974088
48413453,CC(C=O)Cl,0.8569851997459049
48413454,CC=CCl,1.1804560644581312
48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,0.07727454200674003
48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,-1.0086001717619175
48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,1.6695862266508092
48413474,CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,0.2967086218813386
48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],2.570247719997592
48413483,CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2,0.45345733652186904
48413487,C1=CC=C2C(=C1)C=CC(=O)O2,0.1518108830086013
48413489,CC1=CC(=C(C=C1)OC)N,0.40230481407448765
48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],-0.5763413502057928
48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],-0.5198279937757188
48413496,CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO,1.3851027839668655
48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,1.6420651529995463
48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,1.2798406965940432
48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,2.275724130399211
48413511,CN(C)NC(=O)CCC(=O)O,-0.8082109729242221
48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,1.0181813928293364
48413515,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,1.4056074496245734
48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,1.442492798094342
48413533,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,1.005243055412372
48413535,C=CCN(CC=C)N,0.5783960731301689
48413536,C=CCNNCC=C.Cl.Cl,0.7375489102695705
48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,-0.5831987739686227
48413543,C1=CC(=C(C=C1N)N)O.Cl.Cl,0.1390633792999063
48413544,CC1=C(C=C(C=C1)N)N,0.6595558851598816
48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,-0.01703333929878037
48413551,C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32,1.6757175447023074
48413555,C(C(CBr)Br)Cl,1.9393021596463882
48413556,C(C(C(C(C(CBr)O)O)O)O)Br,1.4473317838878068
48413557,C(CBr)Br,1.401209493236885
48413558,C(C(C(C(C(CBr)O)O)O)O)Br,1.3151546383555874
48413562,CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,0.2620126736665692
48413569,C1=C(C=C(C(=C1Cl)N)Cl)N,-0.6570558528571039
48413570,C(C(=O)O)(Cl)Cl,0.03479829897408793
48413571,C(#CCl)Cl,2.218244625347531
48413573,C1=CC(=CC=C1Cl)Cl,-0.3424226808222063
48413575,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl,1.4236586497942072
48413577,C(C=CCCl)Cl,1.9136401693252518
48413582,C(CCl)Cl,-0.14301480025409505
48413592,CC(CCl)Cl,-0.3873898263387294
48413593,COP(=O)(OC)OC=C(Cl)Cl,0.4962093169428189
48413595,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,1.0515870342213989
48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,2.621602099051862
48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,3.835647144215563
48413614,C(=O)NNC=O,-0.8802417758954804
48413615,C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,-0.5145477526602861
48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,0.9625735020593764
48413620,C1CC(=O)OC2=CC=CC=C21,-0.6884198220027106
48413621,CCCC1=CC2=C(C=C1)OCO2,0.11861534322942716
48413622,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)O)O)N.Cl.Cl,-0.08635983067474821
48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,0.42481215507233894
48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,0.632644078973981
48413659,CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C,3.484126156288321
48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,1.0
48413661,CN(C)C(=O)Cl,1.30189945437661
48413665,CN(C)N,1.1811145854059901
48413666,CNNC.Cl.Cl,3.067019178076802
48413670,CC(=CCl)C,0.7825160557860937
48413678,C1CN(CCN1N=O)N=O,1.6020599913279623
48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.7931741239681502
48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.7931741239681502
48413684,C1COCCO1,-0.3654879848908996
48413692,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,0.6307841425898572
48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],-0.2764618041732441
48413704,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,0.2692177243336108
48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,4.113509274827518
48413729,CC12CCC3C(C1CCC2OC(=O)CC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)OC(=O)CC6=CC=C(C=C6)N(CCCl)CCCl,2.7351821769904636
48413730,COC1=CC=C(C=C1)CC=C,0.4559319556497244
48413732,CCC1=NC=CC(=C1)C(=S)N,0.3798639450262425
48413734,CCSCCC(C(=O)O)N,0.3595185630295782
48413736,CCOC1=CC=CC=C1C(=O)N,-0.4927603890268375
48413738,CCOC(=O)C=C,-0.5105450102066121
48413745,CCN(C=O)N,1.4975728800155674
48413747,CCN(C(=N[N+](=O)[O-])N)N=O,1.75448733218585
48413751,CCC1=CC=CC=C1,-1.1789769472931695
48413754,C1CN1,2.057991946977687
48413755,C1CO1,-0.16136800223497488
48413756,C1CNC(=S)N1,0.638272163982407
48413760,CCCCC(CC)CO,-1.110589710299249
48413761,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,-1.021189299069938
48413762,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,-0.2528530309798932
48413763,CCNN.Cl,1.1681302257194983
48413768,CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N,1.1518108830086013
48413780,CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C,0.057991946977686754
48413786,C1=CC(=CC=C1C2=CC=C(C=C2)F)N,2.215382707367125
48413789,C1=C(C(=O)NC(=O)N1)F,1.6420651529995463
48413792,C=O,-0.1643528557844371
48413795,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NNC=O,1.3716110699496884
48413797,C(=O)NN,0.2175273758337138
48413799,CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,2.026410376572743
48413801,C1=COC=C1,1.3979400086720375
48413802,C1=COC(=C1)C=O,-0.31175386105575426
48413803,C1=COC(=C1)CO,-0.42813479402878885
48413804,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,-0.3443922736851107
48413809,CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],0.6536470255493614
48413813,CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,1.5654310959658013
48413814,C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N,1.0609802235513335
48413816,C1=CC(=CC=C1C(=O)O)NNC(=O)CCC(C(=O)O)N,0.006563769502388274
48413823,C1C(O1)CO,0.32975414692587596
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48414588,CC1=CC(=C(C=C1C)N)C,1.3439017979871681
48414589,CC1=CC(=C(C=C1C)N)C.Cl,0.5767541260631921
48414590,CC1=CC(=C(C(=C1)C)N)C.Cl,0.8416375079047503
48414593,COP(=O)(OC)OC,-0.3783979009481377
48414595,CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],0.36957212497497616
48414601,C(CCl)OP(=O)(OCCCl)OCCCl,-0.5301996982030822
48414602,C(C(COCCl)OCCl)OCCl,1.8386319977650252
48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,0.7375489102695705
48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,-0.7701152947871016
48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,0.8239087409443188
48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,1.3098039199714864
48414616,C1=CNC(=O)NC1=O,-1.3891660843645326
48414619,CCOC(=O)N,0.721246399047171
48414623,CC(=O)OC=C,-1.6580113966571124
48414625,C=COC(=O)N,2.8477116556169433
48414626,C=CCl,0.4571745730408201
48414627,C=CF,0.7544873321858502
48414629,C=CC1CCC=CC1,0.00877392430750515
48414630,C=C(Cl)Cl,0.4473317838878068
48414641,CC1=CC(=C(C=C1)N)C.Cl,1.1040252676409354
48414642,CC1=CC(=C(C=C1)C)N.Cl,-0.5987905067631151
48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,-0.5786392099680724
48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,-1.515873843711679
48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,0.9100948885606021