From 488ce9fe6d4b715680675861105b8c52a7535140 Mon Sep 17 00:00:00 2001 From: gebele Date: Tue, 23 Jul 2019 11:30:52 +0000 Subject: updated training data without Mutagenicity because xls2csv is not recognized on my system --- data/Maximum_Recommended_Daily_Dose-Human.csv | 94 +++++++++++++-------------- 1 file changed, 47 insertions(+), 47 deletions(-) (limited to 'data/Maximum_Recommended_Daily_Dose-Human.csv') diff --git a/data/Maximum_Recommended_Daily_Dose-Human.csv b/data/Maximum_Recommended_Daily_Dose-Human.csv index ffbfb80..6322783 100644 --- a/data/Maximum_Recommended_Daily_Dose-Human.csv +++ b/data/Maximum_Recommended_Daily_Dose-Human.csv @@ -13,13 +13,13 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415511,CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O,5.384416045654941 48415512,CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,3.3377333876046875 48415513,CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC,2.416879474122478 -48415514,CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O,2.4781221530935387 +48415514,CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O,2.4781221530935387 48415515,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC(=N3)C=CC(=O)O,2.8153994115154006 -48415516,C1=NC2=C(N1COCCO)NC(=NC2=O)N,1.2287256767496793 -48415517,C1=NC2=C(N1)C(=NC=N2)N,0.9546496341365898 -48415518,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O,2.125873765102146 -48415519,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,3.4041324718693393 -48415520,C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,3.018161920207789 +48415516,C1=NC2=C(N1COCCO)N=C(NC2=O)N,1.2287256767496793 +48415517,C1=NC2=NC=NC(=C2N1)N,0.9546496341365898 +48415518,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N,2.125873765102146 +48415519,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,3.4041324718693393 +48415520,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,3.018161920207789 48415521,CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,1.618282201093483 48415522,CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CF,2.4522474405044976 48415523,CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.299936950229121 @@ -32,7 +32,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415530,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,3.2304668581107725 48415531,C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2,2.307765753377392 48415532,C=CCC1(C(=O)NC(=O)NC1=O)CC=C,1.796064631732221 -48415533,C1=C2C(=NC=NC2=O)NN1,1.0100432081629034 +48415533,C1=NNC2=C1C(=O)NC=N2,1.0100432081629034 48415534,CC12CCC3C(C1CCC2(CC=C)O)CCC4=CCCCC34,3.0798730198047273 48415535,CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2,2.718269138672369 48415536,CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C,2.692456898239945 @@ -42,7 +42,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415540,C1C2CC3CC1CC(C2)(C3)N,1.3555722434094448 48415541,C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N,3.1525538228661625 48415542,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-],2.561522523358407 -48415543,C1CC(CCC1NCC2=CC(=CC(=C2N)Br)Br)O,2.276579631219544 +48415543,C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O,2.276579631219544 48415544,CC1(C(N2C(S1)C(C2=O)N=CN3CCCCCC3)C(=O)O)C,1.3363612557119373 48415545,C(CN)CNCCSP(=O)(O)O,0.9399295071801034 48415546,C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N,1.5915124217181165 @@ -73,7 +73,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415571,COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O,1.7028853940231952 48415572,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-],2.161183010476032 48415573,C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3,1.7248545615115318 -48415574,CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O,2.2043187612948656 +48415574,CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,2.2043187612948656 48415575,CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3,1.8095422346341539 48415576,CC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1.89618260069309 48415577,CN1CCC=C(C1)C(=O)OC,3.6684309987970236 @@ -145,7 +145,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415643,CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,4.096016286597812 48415644,CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3,4.357615618935033 48415645,CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-],1.9184042863080966 -48415646,CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2,2.672248844940689 +48415646,CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2,2.672248844940689 48415647,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,2.5932554937650973 48415648,CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br,2.1261326593347807 48415649,C(Br)(Br)Br,1.004717648458577 @@ -191,7 +191,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415689,CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2,1.7625467493002913 48415690,C[N+](C)(C)CCOC(=O)N.[Cl-],3.4374906371983367 48415691,C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,0.9468946541518367 -48415692,CN1C(CC2=CC(=NNC(=O)N)C(=O)C=C21)S(=O)(=O)[O-].[Na+],2.031102568114233 +48415692,CN1C(CC2=CC(=C(C=C21)O)N=NC(=O)N)S(=O)(=O)[O-].[Na+],2.031102568114233 48415693,CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,2.0574810209878946 48415694,CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2,2.222020329826031 48415695,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,2.433903241448674 @@ -201,7 +201,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415699,CCCCCC(C)(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O,3.265416171650008 48415700,CCC(CC)(C(=O)NC(=O)N)Br,1.1522046986356156 48415701,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,1.2107909942488448 -48415702,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)C)O)N)O,2.8805890332407142 +48415702,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O,2.8805890332407142 48415703,C(CCl)NC(=O)N(CCCl)N=O,3.4098695733266533 48415704,C[N+](C)(C)CC(CC(=O)[O-])O,0.9846444366426963 48415705,CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO,1.8048617214890035 @@ -245,7 +245,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415743,CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O,0.5981757118767851 48415744,CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O,0.6268157282267771 48415745,CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O,0.7192031716384324 -48415746,CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC,4.9633631213567675 +48415746,CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=O)O)O)O,4.9633631213567675 48415747,C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,1.3645152478749507 48415748,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,2.2126876217681417 48415749,CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O,2.239381525104011 @@ -274,7 +274,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415772,C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O,2.609255600632462 48415773,C1=CC2=C(C=C1Cl)NC(=O)O2,0.7068916869462671 48415774,C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+],2.7065623066877134 -48415775,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NN=C3C=CC4=C(C3=O)C(=C(C=C4S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)NN=C5C=CC6=C(C5=O)C(=C(C=C6S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+].[Na+],3.4601914903009856 +48415775,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+],3.4601914903009856 48415776,C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+],2.268991756262707 48415777,CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O,1.7716612477205191 48415778,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,0.9403608616762751 @@ -287,7 +287,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415785,COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,2.5444836458153177 48415786,CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,2.5110701463920537 48415787,C(C(=O)O)C(CC(=O)O)(C(=O)O)O,0.28358010053365457 -48415788,C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O,3.501648086800635 +48415788,C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O,3.501648086800635 48415789,CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,1.9532278807923165 48415790,C1C2N(C1=O)C(C(=CCO)O2)C(=O)O,1.5033235336419637 48415791,COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N,4.174788161063182 @@ -314,7 +314,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415812,CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C,2.503546400325059 48415813,CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,1.116924263678349 48415814,C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl,3.242058408892466 -48415815,CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl,1.3382213781108918 +48415815,CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,1.3382213781108918 48415816,CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O,1.698048107730574 48415817,CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C,1.8578671813674708 48415818,CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C)O,1.9057735147779595 @@ -337,12 +337,12 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415835,C(CS)N,0.3648843530743753 48415836,C(C(C(=O)O)N)S,0.08335289916638804 48415837,C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,1.9546300729962378 -48415838,CN(C)NN=C1C(=NC=N1)C(=O)N,1.6072960136882632 +48415838,CN(C)N=NC1=C(NC=N1)C(=O)N,1.6072960136882632 48415839,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,4.922697516385166 48415840,CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5,1.4043649143247723 48415841,C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],1.6731543472347987 48415842,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,1.6960073866383336 -48415843,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O,2.6888142709805454 +48415843,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O,2.6888142709805454 48415844,CN(C)CCO,0.7739623351159263 48415845,C1CN(CC2=CC=CC=C21)C(=N)N,1.5446388651209195 48415846,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],4.001345790139604 @@ -386,7 +386,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415884,CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,1.449682350499919 48415885,C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O,1.827750368587493 48415886,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,2.366790178131502 -48415887,C1CC(OC1CO)N2C=NC3=C2NC=NC3=O,1.5492045172836348 +48415887,C1CC(OC1CO)N2C=NC3=C2N=CNC3=O,1.5492045172836348 48415888,CCN(CC)C(=O)N1CCN(CC1)C,1.5213411725379615 48415889,CCN(CC)C(C)C(=O)C1=CC=CC=C1,2.2154704308752553 48415890,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,1.4287023707135915 @@ -427,7 +427,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415925,CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31,1.7472197619049161 48415926,CC1C(C(C(O1)N2C=C(C(=O)NC2=O)F)O)O,1.0902445192232513 48415927,CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3,1.3014436409371586 -48415928,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O,2.3496089293669082 +48415928,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,2.3496089293669082 48415929,CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C,2.8118226938299906 48415930,CC1CC2(C(CCC3C2CCC4(C3CCC4O)C)CC1=O)C,2.26082336808927 48415931,CCC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(=O)C4)C)C)C,2.3342248861579895 @@ -445,7 +445,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48415943,CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O,1.2045524077347423 48415944,CC(C(C1=CC=CC=C1)O)NC,1.9953777342992174 48415945,CNCC(C1=CC(=C(C=C1)O)O)O,4.040219504597002 -48415946,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O,2.3496089293669082 +48415946,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,2.3496089293669082 48415947,CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O,7.54711617172698 48415948,CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=C(CC3=CC=CS3)C(=O)O,1.504039605118295 48415949,C(C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],2.2574484641095363 @@ -518,7 +518,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416016,C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O,2.613123086303676 48416017,COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F,2.273220646173725 48416018,C1=NC(=O)NC(=C1F)N,-0.06519117790088606 -48416019,C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(N=C2N)F,2.73259827381142 +48416019,C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N,2.73259827381142 48416020,CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F,5.357581978467192 48416021,CC(=O)OCC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)O,5.403097356525949 48416022,C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,1.4490614530325572 @@ -532,7 +532,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416030,CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F,2.8897268677028647 48416031,C1COC2(N1CC(=O)N(C3=C2C=C(C=C3)Cl)CCO)C4=CC=CC=C4F,3.2750911774602987 48416032,CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F,2.790208947696892 -48416033,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,4.520977806503817 +48416033,C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,4.520977806503817 48416034,CN(CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3,1.7010138185455717 48416035,CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C,2.468936415925343 48416036,CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O,2.110558225090636 @@ -568,7 +568,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416066,C(C(=O)O)N,-0.12455312911696477 48416067,COCCOC1=CN=C(N=C1)NS(=O)(=O)C2=CC=CC=C2,0.9679940345542195 48416068,C[N+]1(CCC(C1)OC(=O)CC(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-],3.7911530256939487 -48416069,CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C,3.1923499870578746 +48416069,CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O,3.1923499870578746 48416070,CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,4.494723823183621 48416071,CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,1.4505773678836282 48416072,COC1=CC=CC=C1O,1.0446836990108652 @@ -594,13 +594,13 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416092,CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4,2.8532984540280064 48416093,CC(CC1=CC=C(C=C1)O)N,1.5775086507900338 48416094,CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO,1.5261730265436444 -48416095,C1=CC(=C(N)N)C=CC1=CC=C2C=CC(=CC2=O)C(=N)N,1.827525508192088 +48416095,C1=CC(=CC=C1C=CC2=C(C=C(C=C2)C(=N)N)O)C(=N)N,1.827525508192088 48416096,C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,1.7497947581666522 48416097,CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C,1.487682561541807 48416098,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,0.7124065127031415 48416099,CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2,0.8712680289038361 48416100,CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,1.8084344184486436 -48416101,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O,2.265424173759399 +48416101,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O,2.265424173759399 48416102,CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O,0.6520477791924952 48416103,CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.O,1.5778666882456165 48416104,CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-])C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C.[Na+],3.190311026244941 @@ -608,7 +608,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416106,C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7,1.0847453056631924 48416107,CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I,1.098250793289424 48416108,CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O,0.9130780862665839 -48416109,CC(=O)NCC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,0.7979178318772691 +48416109,CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I,0.7979178318772691 48416110,C1C(OC(O1)CCI)CO,1.8096514907557826 48416111,CC(C1OCC(O1)CO)I,1.8096514907557826 48416112,C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,0.8340971619223457 @@ -662,7 +662,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416160,CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F,2.909251834342795 48416161,C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,3.835168494302233 48416162,CC(C)CC(C(=O)O)N,0.11784445601005739 -48416163,C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,1.9420677726193913 +48416163,C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,1.9420677726193913 48416164,C=CCN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O,3.628285797357382 48416165,C1CSC2=NC(CN21)C3=CC=CC=C3,2.3896049651890983 48416166,CCC(C(=O)N)N1CCCC1=O,0.45283102245575835 @@ -707,7 +707,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416205,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,3.484584525808487 48416206,CC1=C(C2=CC=CC=C2C(=C1)O)O,3.0183213496796 48416207,CC1=CC(=O)C2=CC=CC=C2C1=O,3.7135457758352546 -48416208,C1=C(C=C(C(=C1[N+](=O)[O-])O)C2=CC(=CC(=C2O)[N+](=O)[O-])Cl)Cl,2.2369045936676732 +48416208,C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl,2.2369045936676732 48416209,CC1CCC(C(C1)O)C(C)C,1.892837533908988 48416210,CCC(C)(C#C)O,0.7691501799866807 48416211,C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-],2.1011563906094084 @@ -798,8 +798,8 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416296,CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N2CCCC2C(=O)O,2.600447413394065 48416297,CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O,0.8922712227361114 48416298,CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C,1.7194603263568682 -48416299,CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)OCCN3CCOCC3)OC,0.5578025356897863 -48416300,CCCCCCC(C)(C)C1=CC2=C(C3CC(=O)CCC3C(O2)(C)C)C(=C1)O,3.5711738023582678 +48416299,CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O,0.5578025356897863 +48416300,CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O,3.5711738023582678 48416301,CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O,1.4611373353266155 48416302,CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O,0.6174984758277349 48416303,CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32,1.5837923388097694 @@ -846,10 +846,10 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416344,CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3,2.2184521312851606 48416345,CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O.[Na+],1.4045644072704757 48416346,CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,2.573171673040529 -48416347,CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C,3.0968161069795683 +48416347,CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C,3.0968161069795683 48416348,CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)O)OC)C)C)C)O)C)C)O)N(C)C,1.315055049180994 48416349,CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O,3.00571672978183 -48416350,C1=CC(=C(C=C1NN=C2C=CC(=O)C(=C2)C(=O)O)C(=O)O)O,1.2576339186635699 +48416350,C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O,1.2576339186635699 48416351,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,2.237311685383299 48416352,CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C,2.8653448577223513 48416353,C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO,1.8615299333060111 @@ -927,7 +927,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416425,CC(C(C1=CC=CC=C1)O)N,1.7024473873983337 48416426,CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2,1.8846990958757281 48416427,C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,1.7028919674865586 -48416428,CCOC(=O)C1=C(C=C2C(=NNC(=O)C2=C1C)CO)C,0.14033162242236621 +48416428,CCOC(=O)C1=C(C2=C(C=C1C)C(=NNC2=O)CO)C,0.14033162242236621 48416429,C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)C(=O)O,0.3047407812778507 48416430,CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,4.217162750244504 48416431,CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C,3.0337474776122035 @@ -953,7 +953,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416451,CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,4.558366125405984 48416452,CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO,1.38368100736739 48416453,CCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O,2.443786780052614 -48416454,CN1C=CC=CC1=C[NH+]=O.[Cl-],0.7146272491006949 +48416454,C[N+]1=CC=CC=C1C=NO.[Cl-],0.7146272491006949 48416455,CCCNC1CCC2=C(C1)SC(=N2)N,3.324955264044107 48416456,CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O,1.8329663787892065 48416457,CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)O,2.8037795860746964 @@ -1018,7 +1018,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416516,C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N,0.08672405242381244 48416517,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O,2.8766384412537036 48416518,CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O,2.9603202293912436 -48416519,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,1.6143383261125817 +48416519,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,1.6143383261125817 48416520,CC(C12CC3CC(C1)CC(C3)C2)N,1.7311413250058636 48416521,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,2.3047977277627942 48416522,C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O,3.531313048229095 @@ -1037,7 +1037,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416535,C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O,1.7131619499409871 48416536,CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,1.9636026836483034 48416537,CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C,3.048982247406636 -48416538,CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,2.4535893722429845 +48416538,CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,2.4535893722429845 48416539,COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,1.8383415668656047 48416540,CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,2.797637030677072 48416541,CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC,3.8306930204701817 @@ -1048,7 +1048,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416546,C1COC2=C(C13C(=O)NC(=O)N3)C=C(C=C2)F,1.7531421177927962 48416547,C(C(C(C(C(CO)O)O)O)O)O,-0.6601641617850629 48416548,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,1.7084224896554252 -48416549,CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)N)C(=O)C(=CN3C4CC4)C(=O)O)F,1.7696021750959192 +48416549,CC1CN(CC(N1)C)C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F,1.7696021750959192 48416550,C1CCN2CC3CC(C2C1)CN4C3CCCC4,1.3699211246676142 48416551,CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O,0.6974699390476506 48416552,C1CN(CCC12NC(=O)CS2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl.Cl,1.8084260366775982 @@ -1083,7 +1083,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416581,COC1=NN=C(C(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,0.7928532422710285 48416582,C1=CC(=CC=C1NCS(=O)[O-])S(=O)(=O)C2=CC=C(C=C2)NCS(=O)[O-].[Na+].[Na+],1.95274071296639 48416583,CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,1.7278240921865486 -48416584,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,0.4764590264920041 +48416584,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,0.4764590264920041 48416585,C1CCS(=O)(=O)N(C1)C2=CC=C(C=C2)S(=O)(=O)N,1.462935596202554 48416586,CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC,1.2485422867922753 48416587,CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,3.169381181932068 @@ -1091,10 +1091,10 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416589,CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C,1.8282998680220945 48416590,CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N,4.487352952580085 48416591,C(C(C(=O)O)O)(C(=O)O)O,0.6992219682121121 -48416592,C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],1.8527752057358253 +48416592,C1=CC(=CC=C1N=NC2=C(NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],1.8527752057358253 48416593,CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3,1.0796021944820546 48416594,C1CC(OC1)N2C=C(C(=O)NC2=O)F.C1=CNC(=O)NC1=O,1.1934774756555417 -48416595,CCCC1=NC2=C(C=C(C=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C5=NC6=CC=CC=C6N5C)C,2.587631865482804 +48416595,CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,2.587631865482804 48416596,CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,3.080256847731343 48416597,COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O,1.972238721271502 48416598,COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC,3.0657520978322106 @@ -1154,7 +1154,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416652,COC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OC,1.816018781085408 48416653,C1C(C1N)C2=CC=CC=C2,2.1244728438488014 48416654,COC1=CC(=CC(=C1OC)OC)CC2C3=CC(=C(C=C3CCN2)O)O,3.061188174945826 -48416655,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,1.8811270923033492 +48416655,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,1.8811270923033492 48416656,CCOC1C(C(C(O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O,1.556100513952797 48416657,C(C(Br)(Br)Br)O,0.4514128294095947 48416658,C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl,3.756406409847606 @@ -1177,7 +1177,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416675,CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C,3.1356817837632907 48416676,CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2,1.407149553758066 48416677,CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3,3.221939237059522 -48416678,CC1=C(C(=C2CCC(OC2=C1C)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C)O,1.6449701436429534 +48416678,CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C,1.6449701436429534 48416679,C(CO)N(CCO)CCO,1.1737346680873328 48416680,CC1CC(C(C(O1)OC2C(CC3(CO3)C(=O)C(C(C(C(OC(=O)C(C(C2C)OC4CC(C(C(O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)N(C)C,1.3881630894692019 48416681,C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-],3.0270838010232346 @@ -1190,7 +1190,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416688,CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)[O-])I)I.[Na+],1.1225457198672057 48416689,C1=CC(=CC=C1CC(C(=O)O)N)O,0.2581309500338601 48416690,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,1.5939199043995078 -48416691,CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N,0.8120254811946291 +48416691,CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N,0.8120254811946291 48416692,CCCC(CCC)C(=O)O,0.5388632858452261 48416693,CCCC(CCC)C(=O)N,0.6335789107112998 48416694,CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O,1.9122789050576847 @@ -1199,7 +1199,7 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416697,CCC=C(C)C1(C(=O)NC(=O)NC1=O)CC,1.8282998680220945 48416698,CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O,3.8439053693605723 48416699,CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,2.8456612507022117 -48416700,C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N,1.0120018857591844 +48416700,C1C(N=C(NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N,1.0120018857591844 48416701,CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,3.266296486967569 48416702,CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O,1.2399961791375225 48416703,CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N,2.725867562327097 @@ -1208,10 +1208,10 @@ SID,SMILES,-log10(Maximum_Recommended_Daily_Dose-Human [mmol/kg-bw/day]) 48416706,C1CC(OC1CO)N2C=CC(=NC2=O)N,3.7506988921268314 48416707,CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,2.785805430638421 48416708,CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N,2.9990976056427674 -48416709,CC1CCCC(CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O,5.809419004305767 +48416709,CC1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O,5.809419004305767 48416710,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],1.4269031804591579 48416711,CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O,0.7713866530953991 48416712,C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54,2.1893710163628826 48416713,CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl,1.4649807246405138 -48416714,CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O.Cl,1.9887595256336668 +48416714,CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=NNC(=O)C6=CC=CC=C6)C)O)N)O.Cl,1.9887595256336668 48416715,CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl,1.64589348251385 -- cgit v1.2.3