SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48413129,CC=O,-0.5403294747908738
48413132,CC(=O)N,-0.4842998393467858
48413133,CC(=O)NC1=CC=C(C=C1)O,-0.5145477526602861
48413135,CC(=NNC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-])C,1.6439741428068773
48413137,CC(=NO)C,0.7798919119599449
48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,0.9430951486635274
48413143,CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,2.252588192113577
48413145,CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,2.2628073572952627
48413153,CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C,2.8041003475907664
48413154,C=CC(=O)N,1.2773660774661877
48413156,C=CC#N,0.4975728800155673
48413158,CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,6.053547734986927
48413160,C1=COC(=C1)C(=CC2=CC=C(O2)[N+](=O)[O-])C(=O)N,0.9281179926938746
48413161,COC1=C2C3=C(C(CC3)O)C(=O)OC2=C4C5C=COC5OC4=C1,5.104577453960593
48413162,COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,4.991399828238082
48413174,C=CCN=C=S,0.014124642691606343
48413175,CC(C)CC(=O)OCC=C,0.06298389253518578
48413176,C=CCN(C(=O)N)N=O,2.578396073130169
48413179,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,0.9172146296835499
48413181,CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31.Cl,0.6345120151091003
48413183,C1=C(N=C(S1)N=C(N)N)CSCCNC2=NSN=C2N,-1.1789769472931695
48413184,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)N,0.6020599913279624
48413185,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,1.728158393463501
48413186,C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(S2)N,2.505845405981557
48413187,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)N,1.5575202309355514
48413189,C1=CC(=C(C=C1[N+](=O)[O-])N)O,-0.7355988996981799
48413190,C1=CC(=C(C=C1[N+](=O)[O-])O)N,0.14266750356873156
48413191,C1=CC(=C(C=C1N)[N+](=O)[O-])O,-0.3010299956639812
48413193,C1=C(SC(=N1)N)[N+](=O)[O-],0.5128616245228135
48413195,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,0.3448615651886179
48413196,CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,1.747146969020107
48413199,C1=CC=C(C=C1)C2=CC=C(C=C2)N.Cl,2.322393047279507
48413201,C1CCC(CC1)(CC(=O)O)CN,-1.534026106056135
48413203,C1=NNC(=N1)N,0.9281179926938746
48413204,C(CCCCCN)CCCCC(=O)O,-0.7371926427047373
48413211,CCCCCN(C(=O)N)N=O,2.4571745730408203
48413218,C1=CC=C(C=C1)N.Cl,-0.31806333496276157
48413219,COC1=CC=CC=C1N.Cl,0.7304870557820837
48413224,CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.5391021572434522
48413241,CCNC1=NC(=NC(=N1)Cl)NC(C)C,0.7695510786217261
48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,1.4412914294668342
48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,3.157390760389438
48413247,C(C(C(=O)O)N)OC(=C[N+]#N)[O-],2.339134521996131
48413252,C1=CC=C(C=C1)N=NC2=CC=CC=C2,0.8794260687941502
48413253,CN=[N+](C)[O-],3.201349354554731
48413254,CCCN=[N+](CCC)[O-],5.732828271596986
48413255,CC(C)N=[N+](C(C)C)[O-],4.686132779630847
48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],-1.6374897295125106
48413257,CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+],0.6536470255493614
48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,-0.2855573090077737
48413264,C1=CC=CC=C1,-0.3344537511509309
48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,2.027334407733889
48413269,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,2.421360790031928
48413271,C1=CC=C2C(=C1)C=CO2,-0.5550944485783191
48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],1.739928612014925
48413293,C(C(CO)(CBr)CBr)O,0.3726341434072674
48413302,C(OCCl)Cl,4.507239610973162
48413303,C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.C(C(CBr)Br)OP(=O)([O-])OCC(CBr)Br.[Mg+2],1.5030703519267852
48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,2.0599818449923366
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+],2.749579997691106
48413314,C1=CC(=CC=C1C2=CC=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],2.7328282715969863
48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C(=CC4=CC(=CC(=C4C3=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])OC)NN=C5C(=CC6=CC(=CC(=C6C5=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],1.5575202309355514
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],-0.15836249209524964
48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,0.23507701535011152
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],-0.43933269383026263
48413325,[O-]Br(=O)=O.[K+],1.2306226739238615
48413327,CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O.CS(=O)(=O)O,1.3477536589966768
48413328,C(Cl)(Cl)Br,0.3535962737769304
48413329,CCBr,-0.1367205671564068
48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)[O-])C(=O)[O-])NN=C4C(=O)C=CC(=NNC5=C(C=CC(=C5)S(=O)(=O)[O-])[O-])C4=O.[Na+].[Na+].[Cu+2],2.5654310959658013
48413332,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,3.170053304058364
48413333,C=CC=C,-0.6839471307515121
48413335,CC(C)(C)O,0.059483515067432775
48413336,CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,-0.5224442335063199
48413341,CCCCN(CCCCO)N=O,2.5816987086802548
48413345,CCCCN(C(=O)N)N=O,2.4485500020271247
48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,-0.3521825181113625
48413355,CC1CC(=O)O1,0.7958800173440752
48413358,[Cl-].[Cl-].[Cd+2],4.129596094720973
48413361,[O-]S(=O)(=O)[O-].[Cd+2],3.9829666607012197
48413363,C1=CC(=C(C=C1C=CC(=O)O)O)O,-0.21748394421390624
48413369,CCCC(CCC)C(=O)[O-].CCCC(CCC)C(=O)[O-].[Ca+2],-0.5998830720736879
48413374,C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,0.6777807052660807
48413375,C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-0.8401060944567578
48413379,CNC(=O)OC1=CC=CC2=CC=CC=C21,1.1542819820333414
48413382,C(Cl)(Cl)(Cl)Cl,0.7423214251308154
48413383,C(C(=O)O)N(C(=O)N)N=O,1.5331323796458904
48413390,C1=CC=C(C(=C1)O)O,0.18775530319963077
48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,2.530177984021837
48413402,C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O,0.978810700930062
48413409,C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,0.7670038896078462
48413410,C1(C(=C(C(=O)O1)Cl)C(Cl)Cl)O,2.571865205971211
48413411,CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O)C,1.8356471442155629
48413414,CC(=C)CCl,-0.09691001300805642
48413417,C1=CC(=C(C=C1N)N)Cl,-0.3443922736851107
48413418,C1=CC(=C(C=C1Cl)N)N,-0.17609125905568124
48413424,C(C(F)(F)F)Cl,0.13253251214094852
48413425,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,1.869666231504994
48413426,CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)NCCO)Cl)C,1.7520267336381934
48413431,C1=CC(=CC=C1N)Cl.Cl,1.332547047110046
48413433,C1=CC=C(C=C1)Cl,-0.34044411484011833
48413439,CC(CNC(=O)N(C(C)Cl)N=O)O,3.2276782932770804
48413440,C(F)Cl,0.3957739469155299
48413441,C(Cl)(Cl)Cl,-0.34044411484011833
48413442,COCCl,1.1655792963184675
48413444,C1=CC(=CN=C1)CCl.Cl,-0.4216039268698311
48413446,CN(C)C(=O)NC1=CC=C(C=C1)Cl,0.1811145854059901
48413448,C#CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC(=O)N,1.5128616245228135
48413451,C=CC(=C)Cl,0.8507808873446201
48413451,C=CC(=C)Cl,0.8507808873446201
48413456,C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,-0.931457870689005
48413457,C(CCl)N(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,3.9208187539523753
48413465,C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,-0.008600171761917567
48413468,C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,-1.6794278966121188
48413469,CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,2.166852888087215
48413472,CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C,1.5243288116755704
48413473,CC1C=C(C(=O)OC2CC[N+]3(C2(C(=CC3)COC(=O)C1(C)OC(=O)C)[O-])C)C=C,2.910094888560602
48413475,CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,0.15739076038943792
48413479,O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],3.3124710387853655
48413487,C1=CC=C2C(=C1)C=CC(=O)O2,0.5718652059712112
48413488,CC1=C(C=CC(=C1)OC)N,-0.5352941200427705
48413489,CC1=CC(=C(C=C1)OC)N,0.14630178822382564
48413490,CC=CC=O,1.2225731776106885
48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],1.269217724333611
48413493,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,1.5800442515102422
48413503,C1CCC(=NO)C1,0.384049948343599
48413504,COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,2.393618634889395
48413505,C1CNP(=O)(OC1)N(CCCl)CCCl,2.0726296369609765
48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],2.0447934624580584
48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,2.408935392973501
48413511,CN(C)NC(=O)CCC(=O)O,-1.1931245983544616
48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,1.0447934624580584
48413516,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,0.6216020990518624
48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,-0.541579243946581
48413517,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,-0.541579243946581
48413520,CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C,0.5376020021010439
48413521,CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C,0.8239087409443188
48413531,CC(=O)N(C1=CC=CC2=C1CC3=CC=CC=C32)C(=O)C,1.1450869776921444
48413537,C=CCN(CC=C)N=O,0.5702477199975919
48413538,C1=C(OC(=C1)[N+](=O)[O-])C2=NC(=NC(=N2)N)N,2.113509274827518
48413540,COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,0.1106982974936897
48413544,CC1=C(C=C(C=C1)N)N,1.6946486305533763
48413545,CC1=C(C=C(C=C1)N)N.Cl.Cl,1.6439741428068773
48413550,C1=CC(=C(C=C1CCN)[N+]#N)[O-].Cl,0.7258421507363202
48413553,C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N,1.869666231504994
48413555,C(C(CBr)Br)Cl,2.958607314841775
48413556,C(C(C(C(C(CBr)O)O)O)O)Br,1.5654310959658013
48413557,C(CBr)Br,2.0920514783877278
48413558,C(C(C(C(C(CBr)O)O)O)O)Br,1.0476919903378747
48413560,CCCCNC(=O)N(CCCC)N=O,1.6716203965612624
48413564,CC(F)(Cl)Cl,-1.6532125137753437
48413570,C(C(=O)O)(Cl)Cl,-0.09691001300805642
48413571,C(#CCl)Cl,1.4236586497942072
48413573,C1=CC(=CC=C1Cl)Cl,-0.6414741105040995
48413574,C1=CC(=C(C=C1C2=CC(=C(C=C2)N)Cl)Cl)N,0.9546770212133425
48413576,C(C=CCCl)Cl,2.623423042943488
48413582,C(CCl)Cl,0.8297382846050426
48413593,COP(=O)(OC)OC=C(Cl)Cl,1.7258421507363202
48413594,[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+],1.7520267336381934
48413602,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],2.219682687859849
48413605,CCN(CC)C(=O)C,1.114638779968488
48413608,C(COCCO)O,-1.1931245983544616
48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,3.080398976215889
48413612,CCNC(=S)NCC,0.7399286120149252
48413616,C1C(O1)COC2=CC(=CC=C2)OCC3CO3,1.7695510786217261
48413618,C1=CC=C2C(=C1)C(=O)NC(N2)C3=CC=C(S3)[N+](=O)[O-],2.2549252084179425
48413619,C1C=CCON1N=O,0.10017949757290372
48413620,C1CC(=O)OC2=CC=CC=C21,-1.3010299956639813
48413621,CCCC1=CC2=C(C=C1)OCO2,0.0599818449923368
48413628,CC1CC(OC(O1)C)OC(=O)C,-0.6138418218760693
48413628,CC1CC(OC(O1)C)OC(=O)C,-0.6138418218760693
48413630,COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N,2.549750891680639
48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,-0.7403626894942439
48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,2.484126156288321
48413637,COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC,3.0236500209967265
48413639,CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,1.832682665251824
48413641,CO[P+](=O)OC,-0.10037054511756291
48413642,COP(=O)(C)OC,-0.7512791039833423
48413643,COP(=O)(N1CCOCC1)OC,-0.49831055378960054
48413644,CC1=CC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])C,2.197910742118267
48413645,CC1=NC=C(N1C)[N+](=O)[O-],0.9208187539523752
48413648,CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl,0.7594507517174003
48413650,CN(C)CNC1=NN=C(O1)C=CC2=CC=C(O2)[N+](=O)[O-],1.0958256317158366
48413654,CC[NH2+]C(=O)N(CCN(C)C)N=O.N(=O)[O-],2.5243288116755704
48413656,CN(C)C1=CC=CC=C1,-0.012837224705172217
48413657,C[As](=O)(C)O,1.0830199526796178
48413660,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)C)N.Cl.Cl,2.6556077263148894
48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],2.7931741239681505
48413668,CN(C)[N+](=O)[O-],2.2168113089247425
48413670,CC(=CCl)C,0.4546928835341759
48413675,CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O,3.0920514783877278
48413676,C1CN(CCN(C1)N=O)N=O,3.4100503986742923
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48414528,C1CN1P(=S)(N2CC2)N3CC3,3.0619809025237896
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48414632,C=CN1CCCC1=O,0.9665762445130504
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