diff options
Diffstat (limited to 'data/Carcinogenicity-Mouse_(TD50).csv')
| -rw-r--r-- | data/Carcinogenicity-Mouse_(TD50).csv | 38 |
1 files changed, 19 insertions, 19 deletions
diff --git a/data/Carcinogenicity-Mouse_(TD50).csv b/data/Carcinogenicity-Mouse_(TD50).csv index 64cabb4..155f281 100644 --- a/data/Carcinogenicity-Mouse_(TD50).csv +++ b/data/Carcinogenicity-Mouse_(TD50).csv @@ -56,8 +56,8 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +48413313,C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O.[Na+].[Na+],1.0381045263321496 +48413316,C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)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 @@ -83,7 +83,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)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 @@ -117,12 +117,12 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +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 +48413510,CN(C)N=NC1=C(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 @@ -181,7 +181,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +48413747,CCN(C(=N)N[N+](=O)[O-])N=O,1.75448733218585 48413751,CCC1=CC=CC=C1,-1.1789769472931695 48413754,C1CN1,2.057991946977687 48413755,C1CO1,-0.16136800223497488 @@ -240,7 +240,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48413904,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,1.0048037084028205 48413910,CC(C)CON=O,-0.47856649559384334 48413916,C1=CN=CC=C1C(=O)NN,0.7033348097384688 -48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,0.9956786262173574 +48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,0.9956786262173574 48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,1.712198270069774 48413922,CC(=C)C=C,-0.60422605308447 48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,2.6989700043360187 @@ -250,7 +250,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48413948,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,-0.10380372095595687 48413951,CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O,1.489454989793388 48413957,C(=C[O-])C=O.[Na+],0.8239087409443188 -48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],1.0639892042847905 +48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],1.0639892042847905 48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,1.136677139879544 48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,0.9430951486635274 48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,3.3089185078770313 @@ -262,7 +262,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48414003,CN1C=C(C(=O)C2=C1N=C(C=C2)C=CC3=CC=C(O3)[N+](=O)[O-])C(=O)[O-].[K+],1.6736641390712486 48414006,CN(C=O)N,1.7328282715969863 48414011,COS(=O)(=O)C,0.5391021572434522 -48414012,CN(C(=N[N+](=O)[O-])N)N=O,1.8601209135987635 +48414012,CN(C(=N)N[N+](=O)[O-])N=O,1.8601209135987635 48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],2.2335871528876003 48414022,CN1CCCC1=O,-1.3159703454569178 48414026,CC(C)CC=NN(C)C=O,1.8041003475907664 @@ -300,7 +300,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48414126,CCC=C(CC)[N+](=O)[O-],2.571865205971211 48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,-0.6031443726201823 48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,-0.2600713879850748 -48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],0.638272163982407 +48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],0.638272163982407 48414133,COC1=CC=CC=C1[N+](=O)[O-],-0.06445798922691845 48414135,C1=CC=C(C=C1)[N+](=O)[O-],-0.38021124171160603 48414136,C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,-0.35793484700045375 @@ -353,19 +353,19 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48414392,CCCNN.Cl,0.38615817812393083 48414393,CCCC1=CC(=O)NC(=S)N1,-0.38021124171160603 48414400,C1=CC=NC=C1,0.5114492834995558 -48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],-2.0644579892269186 -48414413,CC1=CC(=C(C=C1)NN=C2C3=C(C=CC(=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],-0.17318626841227402 +48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],-2.0644579892269186 +48414413,CC1=CC(=C(C=C1)N=NC2=C3C=C(C=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],-0.17318626841227402 48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,2.083546051450075 48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,2.248720896016658 -48414430,CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C,1.38933983691012 +48414430,CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,1.38933983691012 48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,0.37161106994968846 48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,0.7986028756795485 48414440,C=CCC1=CC2=C(C=C1)OCO2,0.5003129173815961 -48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,-0.49692964807321494 +48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,-0.49692964807321494 48414447,CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,2.653647025549361 48414450,S=[Se],0.204815410317576 48414453,C1OC2=C(O1)C=C(C=C2)O,-1.5118833609788744 -48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,2.5528419686577806 +48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,2.5528419686577806 48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,2.987162775294828 48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,2.630784142589857 48414471,C=CC1=CC=CC=C1,-0.3053513694466238 @@ -397,7 +397,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 48414554,CC1=CC=C(C=C1)N.Cl,0.23582386760966928 48414555,CC1=CC=C(C=C1)NC(=O)N,-0.1367205671564068 48414561,C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N,1.2090115249111841 -48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,0.623423042943488 +48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,0.623423042943488 48414564,CCCCOP(=O)(OCCCC)OCCCC,-0.6242820958356683 48414568,C(=O)(C(Cl)(Cl)Cl)O,-0.5526682161121932 48414569,C1=C(C=C(C(=C1Cl)N)Cl)Cl,-0.1205739312058499 @@ -419,7 +419,7 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.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 @@ -431,6 +431,6 @@ SID,SMILES,-log10(Carcinogenicity-Mouse_(TD50) [mmol/kg-bw/day]) 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 +48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,-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 +48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,0.9100948885606021 |