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authorChristoph Helma <helma@in-silico.ch>2019-08-19 15:28:44 +0200
committerChristoph Helma <helma@in-silico.ch>2019-08-19 15:28:44 +0200
commit15f093eee66597b0b4a4defa7d8645a3e13372a0 (patch)
tree19da2771f88bbb3c77d2c6905a0c4b1694bf5620
parenta43af9e1d26d564fdbcf089977908a19299acd5a (diff)
parent488ce9fe6d4b715680675861105b8c52a7535140 (diff)
Merge branch 'development' of ssh://git.in-silico.ch:2222/home/ist/public/lazar into developmentdevelopment
-rw-r--r--data/Acute_toxicity-Fathead_minnow.csv10
-rw-r--r--data/Carcinogenicity-Mouse.csv86
-rw-r--r--data/Carcinogenicity-Mouse_(TD50).csv38
-rw-r--r--data/Carcinogenicity-Mouse_(TD50).json2
-rw-r--r--data/Carcinogenicity-Rat.csv120
-rw-r--r--data/Carcinogenicity-Rat_(TD50).csv50
-rw-r--r--data/Carcinogenicity-Rat_(TD50).json2
-rw-r--r--data/Carcinogenicity-Rodents.csv104
-rw-r--r--data/Maximum_Recommended_Daily_Dose-Human.csv94
-rw-r--r--data/parts/efsa.csv694
-rw-r--r--data/parts/efsa.tsv18425
-rw-r--r--lib/validation-statistics.rb14
-rw-r--r--test/classification-validation.rb28
-rw-r--r--test/regression-validation.rb17
14 files changed, 307 insertions, 19377 deletions
diff --git a/data/Acute_toxicity-Fathead_minnow.csv b/data/Acute_toxicity-Fathead_minnow.csv
index 8506757..97f32de 100644
--- a/data/Acute_toxicity-Fathead_minnow.csv
+++ b/data/Acute_toxicity-Fathead_minnow.csv
@@ -90,11 +90,11 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l])
48414980,C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-],1.3555614105321614
48414981,C1=CC=C(C(=C1)C(=O)N)N,-0.4623979978989561
48414982,C1=CC=C(C(=C1)[N+](=O)[O-])O,-0.06069784035361165
-48414983,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],2.6516951369518393
+48414983,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,2.6516951369518393
48414984,C1=CC=C(C(=C1)C=O)O,1.7258421507363202
48414985,C1=CC=C2C(=C1)C=CC=C2O,1.4934949675951281
48414986,C1=CC=C(C=C1)C2=CC=CC=C2O,1.442492798094342
-48414988,C1=C(C=C(C(=C1Br)O)C=O)Br,2.517126416391246
+48414988,C1=C(C=C(C(=C1C=O)O)Br)Br,2.517126416391246
48414989,C1=CC=C2C=CC=CC2=C1,1.3196644865854368
48414990,C1=CC=C2C(=C1)C=CC=N2,0.22040350874217546
48414991,CCN(CC)C1CCCCC1,0.8601209135987634
@@ -286,7 +286,7 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l])
48415184,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Na+],-1.9138138523837167
48415185,C1=CC=C2C(=C1)C3=CC=CC=C3O2,2.049635145623877
48415186,C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O,1.6819366650372385
-48415187,CCN(CC)C(=O)C1=CC(=CC=C1)C,0.24033215531036953
+48415187,CCN(CC)C(=O)C1=CC=CC(=C1)C,0.24033215531036953
48415188,CCC(=O)[O-].[Na+],-1.69810054562339
48415189,C1CN(CCN1)CCN,-1.2304489213782739
48415190,CCCCOC(=O)CCC(=O)OCCCC,1.712198270069774
@@ -441,7 +441,7 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l])
48415349,CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,2.4190750243243806
48415350,CC(C)(C)OC,-0.8819549713396004
48415351,C=CCCCCCCC=C,2.677780705266081
-48415352,C1=CC=C(C=C1)NN=C2C=CC(=O)C=C2,2.221848749616356
+48415352,C1=CC=C(C=C1)N=NC2=CC=C(C=C2)O,2.221848749616356
48415353,C1=C(C=C(C(=C1I)O)I)C#N,1.7375489102695705
48415354,C1=C(C=C(C(=C1Br)O)Br)C#N,1.3419886033428876
48415355,CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C,2.1555228242543185
@@ -578,4 +578,4 @@ SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l])
48415496,C1=CC=C2C(=C1)C(=CC(=C2[O-])[N+](=O)[O-])[N+](=O)[O-].O.O.[Na+],1.8386319977650252
48415497,CC(C)(C)C1=CC=C(C=C1)C=C,2.51427857351842
48415498,CCOP(=O)(OCC)SCCSCC,1.2083093509798821
-48415499,C=CC1=CC(=CC=C1)CCl,2.692503962086787
+48415499,C=CC1=CC=CC(=C1)CCl,2.692503962086787
diff --git a/data/Carcinogenicity-Mouse.csv b/data/Carcinogenicity-Mouse.csv
index 197fb77..7bf6ea9 100644
--- a/data/Carcinogenicity-Mouse.csv
+++ b/data/Carcinogenicity-Mouse.csv
@@ -77,7 +77,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413256,CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)N=[N+]=[N-],carcinogenic
48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
-48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
48413263,C1=CC=C(C=C1)C=O,carcinogenic
48413264,C1=CC=CC=C1,carcinogenic
48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogenic
@@ -101,7 +101,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413286,C1=CC=C(C=C1)CNN.Cl.Cl,carcinogenic
48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic
48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic
-48413289,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,non-carcinogenic
+48413289,CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,non-carcinogenic
48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogenic
48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogenic
48413292,C1=CC=C(C=C1)C2=CC=CC=C2N.Cl,carcinogenic
@@ -117,12 +117,12 @@ SID,SMILES,Carcinogenicity-Mouse
48413307,C(CO)N(CCO)C(=S)[S-].[K+],carcinogenic
48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
-48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
-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+],carcinogenic
-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],carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+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+],carcinogenic
+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],carcinogenic
48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,non-carcinogenic
48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
@@ -138,7 +138,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413335,CC(C)(C)O,carcinogenic
48413336,CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,non-carcinogenic
48413337,CCCCCl,non-carcinogenic
-48413338,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413338,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
48413339,CCCCN(C=O)N,carcinogenic
48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogenic
48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic
@@ -174,7 +174,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic
48413394,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,non-carcinogenic
48413395,C(C(Cl)(Cl)Cl)(O)O,carcinogenic
-48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,carcinogenic
+48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,carcinogenic
48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic
48413400,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,non-carcinogenic
48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
@@ -246,7 +246,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic
48413488,CC1=C(C=CC(=C1)OC)N,non-carcinogenic
48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
-48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogenic
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,carcinogenic
48413498,C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,non-carcinogenic
@@ -258,7 +258,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic
48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogenic
48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],non-carcinogenic
-48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,non-carcinogenic
48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
@@ -327,7 +327,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
48413601,CCOP(=O)(CC1CO1)OCC,non-carcinogenic
-48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic
48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic
48413612,CCNC(=S)NCC,non-carcinogenic
@@ -364,7 +364,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413665,CN(C)N,carcinogenic
48413666,CNNC.Cl.Cl,carcinogenic
48413670,CC(=CCl)C,carcinogenic
-48413672,CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413672,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC,non-carcinogenic
48413673,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
48413674,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+],non-carcinogenic
48413678,C1CN(CCN1N=O)N=O,carcinogenic
@@ -386,7 +386,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogenic
48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
-48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogenic
@@ -410,7 +410,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413742,CCOC(=O)CBr,non-carcinogenic
48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic
48413745,CCN(C=O)N,carcinogenic
-48413747,CCN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48413747,CCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic
48413751,CCC1=CC=CC=C1,carcinogenic
48413752,C(CO)O,non-carcinogenic
@@ -426,7 +426,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413763,CCNN.Cl,carcinogenic
48413768,CCS(=O)(=O)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)N,carcinogenic
48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
-48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
48413771,CC1(C2CCC(O1)(CC2)C)C,non-carcinogenic
48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
@@ -520,7 +520,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
48413917,C1=CN=CC=C1C(=O)N,non-carcinogenic
48413918,C1=CN=CC=C1C(=O)O,non-carcinogenic
-48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,carcinogenic
+48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,carcinogenic
48413920,CC1=CC(=O)CC(C1)(C)C,non-carcinogenic
48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic
48413922,CC(=C)C=C,carcinogenic
@@ -552,7 +552,7 @@ SID,SMILES,Carcinogenicity-Mouse
48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic
48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
-48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogenic
48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
48413966,C1(=NC(=NC(=N1)N)N)N,non-carcinogenic
@@ -583,13 +583,13 @@ SID,SMILES,Carcinogenicity-Mouse
48414007,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O,non-carcinogenic
48414010,CC(=C)C(=O)OC,non-carcinogenic
48414011,COS(=O)(=O)C,carcinogenic
-48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
48414020,CCCCCCC(=O)C=CCCCCCCCCC(=O)OC,non-carcinogenic
48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
48414022,CN1CCCC1=O,carcinogenic
48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogenic
-48414024,CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O,non-carcinogenic
+48414024,CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,non-carcinogenic
48414025,CC(C1=CC=CC=C1)O,non-carcinogenic
48414026,CC(C)CC=NN(C)C=O,carcinogenic
48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic
@@ -658,7 +658,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,carcinogenic
48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
-48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
@@ -683,7 +683,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414235,C1CCN(C1)N=O,carcinogenic
48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic
48414240,CC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
-48414241,N#[N+][O-],non-carcinogenic
+48414241,[N-]=[N+]=O,non-carcinogenic
48414242,CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO,non-carcinogenic
48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogenic
48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic
@@ -693,7 +693,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414249,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,non-carcinogenic
48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,non-carcinogenic
48414256,C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
-48414257,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
48414261,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic
@@ -732,7 +732,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
-48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,non-carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,non-carcinogenic
48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
48414315,C1=CC(=CC(=C1)N)N,non-carcinogenic
48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic
@@ -794,28 +794,28 @@ SID,SMILES,Carcinogenicity-Mouse
48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
48414407,C1=CC(=CC=C1NO)N=O,non-carcinogenic
48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
-48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogenic
-48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-],non-carcinogenic
-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+],carcinogenic
-48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2],non-carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+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+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],non-carcinogenic
48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],non-carcinogenic
+48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],non-carcinogenic
48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic
48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
-48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
-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,carcinogenic
+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,carcinogenic
48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogenic
48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic
48414434,CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,non-carcinogenic
48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],non-carcinogenic
48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
-48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
48414443,CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C,non-carcinogenic
48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
48414446,[Se],non-carcinogenic
@@ -827,14 +827,14 @@ SID,SMILES,Carcinogenicity-Mouse
48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic
48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogenic
48414455,C(=O)(O)[O-].[Na+],non-carcinogenic
-48414456,C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+],non-carcinogenic
+48414456,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+],non-carcinogenic
48414457,[Na+].[Cl-],non-carcinogenic
48414458,[O-]Cl=O.[Na+],non-carcinogenic
48414460,CCN(CC)C(=S)[S-].O.O.O.[Na+],non-carcinogenic
48414461,[O-]Cl.[Na+],non-carcinogenic
48414463,CC=CC=CC(=O)O,non-carcinogenic
48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
-48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogenic
48414471,C=CC1=CC=CC=C1,carcinogenic
@@ -872,7 +872,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414512,C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl,carcinogenic
48414513,C(C(F)(F)F)F,non-carcinogenic
48414514,C(=C(F)F)(F)F,carcinogenic
-48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
48414517,C1CCOC1,carcinogenic
48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic
@@ -884,7 +884,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic
48414529,CC(=S)N,carcinogenic
48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic
-48414531,C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl,non-carcinogenic
+48414531,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,non-carcinogenic
48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic
48414535,C(=S)(N)NN,non-carcinogenic
48414536,C1=CNC(=S)NC1=O,carcinogenic
@@ -905,7 +905,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414555,CC1=CC=C(C=C1)NC(=O)N,carcinogenic
48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogenic
48414561,C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N,carcinogenic
-48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,carcinogenic
48414563,C(Br)(Br)Br,non-carcinogenic
48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic
@@ -938,7 +938,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414602,C(C(COCCl)OCCl)OCCl,carcinogenic
48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic
48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,carcinogenic
-48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
48414614,COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O,non-carcinogenic
@@ -952,7 +952,7 @@ SID,SMILES,Carcinogenicity-Mouse
48414625,C=COC(=O)N,carcinogenic
48414626,C=CCl,carcinogenic
48414627,C=CF,carcinogenic
-48414628,CC1=CC=CC(=C1)C=C,non-carcinogenic
+48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic
48414629,C=CC1CCC=CC1,carcinogenic
48414630,C=C(Cl)Cl,carcinogenic
48414633,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+],non-carcinogenic
@@ -962,16 +962,16 @@ SID,SMILES,Carcinogenicity-Mouse
48414640,CC1=CC(=CC=C1)C,non-carcinogenic
48414641,CC1=CC(=C(C=C1)N)C.Cl,carcinogenic
48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic
-48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogenic
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic
48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic
48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic
48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,carcinogenic
-48414648,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+],non-carcinogenic
-48414649,C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414648,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+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
48414650,CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,non-carcinogenic
48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
-48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,carcinogenic
48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogenic
48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic
48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],non-carcinogenic
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
diff --git a/data/Carcinogenicity-Mouse_(TD50).json b/data/Carcinogenicity-Mouse_(TD50).json
index 5ff9625..0dae472 100644
--- a/data/Carcinogenicity-Mouse_(TD50).json
+++ b/data/Carcinogenicity-Mouse_(TD50).json
@@ -1 +1 @@
-{"species":"Mouse (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 11074431/ SMILES CC1=CC(=O)[N-]S(=O)(=O)O1.[K+], because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 36868/ SMILES CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 122903/ SMILES CC1=CC(=O)C(C(=O)O1)C(=O)C, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14403/ SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 5971/ SMILES C=CCN=C=S, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 3613389/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)O, because PubChem activity is ''.","Ignoring CID 4984721/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])O)N, because PubChem activity is ''.","Ignoring CID 3417419/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 8486/ SMILES C1=C(SC(=N1)N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7340/ SMILES CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C, because PubChem activity is ''.","Ignoring CID 17083/ SMILES C(CCCCCN)CCCCC(=O)O, because PubChem activity is ''.","Ignoring CID 25517/ SMILES [NH4+].[Cl-], because PubChem activity is ''.","Ignoring CID 14923/ SMILES [NH4+].[OH-], because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 1549040/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7057995/ SMILES C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8870/ SMILES C1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 16682736/ SMILES C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+], because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 518605/ SMILES O1[As]2O[As]3O[As]1O[As](O2)O3, because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 2256/ SMILES CCNC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 2272/ SMILES C1=CC=C(C=C1)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 6109982/ SMILES C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 3706633/ SMILES C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 8447/ SMILES C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Could not retrieve SMILES for CID '11074431', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '36868', all entries are ignored.","Could not retrieve SMILES for CID '122903', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14403', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '5971', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '3613389', all entries are ignored.","Could not retrieve SMILES for CID '4984721', all entries are ignored.","Could not retrieve SMILES for CID '3417419', all entries are ignored.","Could not retrieve SMILES for CID '8486', all entries are ignored.","Could not retrieve SMILES for CID '7340', all entries are ignored.","Could not retrieve SMILES for CID '17083', all entries are ignored.","Could not retrieve SMILES for CID '25517', all entries are ignored.","Could not retrieve SMILES for CID '14923', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '1549040', all entries are ignored.","Could not retrieve SMILES for CID '7057995', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '8870', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '16682736', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '518605', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '2256', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '2272', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '6109982', all entries are ignored.","Could not retrieve SMILES for CID '3706633', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '8447', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5281872/ SMILES CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 7095/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 93038/ SMILES CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C, because PubChem activity is ''.","Ignoring CID 99518/ SMILES C(CCOCCl)COCCl, because PubChem activity is ''.","Ignoring CID 3085116/ SMILES C(CCCOCCl)CCOCCl, because PubChem activity is ''.","Ignoring CID 560564/ SMILES CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 5359750/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17190/ SMILES C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N, because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5284351/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 7628/ SMILES B(O)(O)O, because PubChem activity is ''.","Ignoring CID 105131/ SMILES C(C=O)Br, because PubChem activity is ''.","Ignoring CID 31100/ SMILES 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, because PubChem activity is ''.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6950/ SMILES CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7184/ SMILES CCCCOC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 16043/ SMILES CC(C)(C)C1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24633/ SMILES [Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284357/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24962/ SMILES [O-]S(=O)(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 5280793/ SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 6129/ SMILES CNC(=O)OC1=CC=CC2=CC=CC=C21, because PubChem activity is ''.","Ignoring CID 2566/ SMILES CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16724/ SMILES CC1=CCC(CC1=O)C(=C)C, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 10133/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C, because PubChem activity is ''.","Ignoring CID 8371/ SMILES C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61532/ SMILES [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5281872', all entries are ignored.","Could not retrieve SMILES for CID '7095', all entries are ignored.","Could not retrieve SMILES for CID '93038', all entries are ignored.","Could not retrieve SMILES for CID '99518', all entries are ignored.","Could not retrieve SMILES for CID '3085116', all entries are ignored.","Could not retrieve SMILES for CID '560564', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '5359750', all entries are ignored.","Could not retrieve SMILES for CID '17190', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '5284351', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '7628', all entries are ignored.","Could not retrieve SMILES for CID '105131', all entries are ignored.","Could not retrieve SMILES for CID '31100', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6950', all entries are ignored.","Could not retrieve SMILES for CID '7184', all entries are ignored.","Could not retrieve SMILES for CID '16043', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '24633', all entries are ignored.","Could not retrieve SMILES for CID '5284357', all entries are ignored.","Could not retrieve SMILES for CID '24962', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '5280793', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '6129', all entries are ignored.","Could not retrieve SMILES for CID '2566', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Could not retrieve SMILES for CID '16724', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '10133', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8371', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '61532', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 7964/ SMILES C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 6635/ SMILES C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8800/ SMILES CN(C)C(=O)NC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 15910/ SMILES C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6536776/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 2796/ SMILES CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 3033832/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 472181/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2], because PubChem activity is ''.","Ignoring CID 4403158/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu], because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 7610/ SMILES CC1=C(C=CC(=C1)OC)N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 7232/ SMILES C1CCC(CC1)NSC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 23665583/ SMILES COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+], because PubChem activity is ''.","Ignoring CID 2955/ SMILES C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 4211/ SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14410/ SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 12594/ SMILES CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 6321385/ SMILES CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO, because PubChem activity is ''.","Ignoring CID 72884/ SMILES CC(=O)NNC(=O)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 10855/ SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 69917/ SMILES C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '7964', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '6635', all entries are ignored.","Could not retrieve SMILES for CID '8800', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '15910', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6536776', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '2796', all entries are ignored.","Could not retrieve SMILES for CID '3033832', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '472181', all entries are ignored.","Could not retrieve SMILES for CID '4403158', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '7610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '7232', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '23665583', all entries are ignored.","Could not retrieve SMILES for CID '2955', all entries are ignored.","Could not retrieve SMILES for CID '4211', all entries are ignored.","Could not retrieve SMILES for CID '14410', all entries are ignored.","Could not retrieve SMILES for CID '12594', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '6321385', all entries are ignored.","Could not retrieve SMILES for CID '72884', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '10855', all entries are ignored.","Could not retrieve SMILES for CID '69917', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284382/ SMILES C1COC(C(O1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 2771871/ SMILES C(=O)C(=C(C(=O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16560/ SMILES CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8342/ SMILES C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7430/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 8427/ SMILES CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 97971/ SMILES CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 7206/ SMILES CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61286/ SMILES CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7173/ SMILES CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3120/ SMILES CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7327/ SMILES C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 98446/ SMILES CCOP(=O)(CC1CO1)OCC, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 2735009/ SMILES CCNC(=S)NCC, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 13232/ SMILES CC1CC(OC(O1)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Ignoring CID 7069/ SMILES COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, because PubChem activity is ''.","Ignoring CID 6327114/ SMILES CO[P+](=O)OC, because PubChem activity is ''.","Ignoring CID 12958/ SMILES COP(=O)(C)OC, because PubChem activity is ''.","Ignoring CID 11698/ SMILES COP(=O)(N1CCOCC1)OC, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 39371/ SMILES CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 22499/ SMILES CC1=CC(=CC(=C1N(C)C)C)O, because PubChem activity is ''.","Ignoring CID 6009/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C, because PubChem activity is ''.","Ignoring CID 7902/ SMILES CN(C)CCO, because PubChem activity is ''.","Ignoring CID 949/ SMILES CN(C)C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 2513/ SMILES C[As](=O)(C)O, because PubChem activity is ''.","Ignoring CID 221511/ SMILES CNC.CN(C)C(=S)S, because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5284389/ SMILES CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1493/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 70533/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 70414/ SMILES C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6837/ SMILES C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 7597/ SMILES C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 17110/ SMILES CCCCCCCCCCCCN=C(N)N.CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '5284382', all entries are ignored.","Could not retrieve SMILES for CID '2771871', all entries are ignored.","Could not retrieve SMILES for CID '16560', all entries are ignored.","Could not retrieve SMILES for CID '8342', all entries are ignored.","Could not retrieve SMILES for CID '7430', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '8427', all entries are ignored.","Could not retrieve SMILES for CID '97971', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '7206', all entries are ignored.","Could not retrieve SMILES for CID '61286', all entries are ignored.","Could not retrieve SMILES for CID '7173', all entries are ignored.","Could not retrieve SMILES for CID '3120', all entries are ignored.","Could not retrieve SMILES for CID '7327', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '98446', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '2735009', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '13232', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Could not retrieve SMILES for CID '7069', all entries are ignored.","Could not retrieve SMILES for CID '6327114', all entries are ignored.","Could not retrieve SMILES for CID '12958', all entries are ignored.","Could not retrieve SMILES for CID '11698', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '39371', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '22499', all entries are ignored.","Could not retrieve SMILES for CID '6009', all entries are ignored.","Could not retrieve SMILES for CID '7902', all entries are ignored.","Could not retrieve SMILES for CID '949', all entries are ignored.","Could not retrieve SMILES for CID '2513', all entries are ignored.","Could not retrieve SMILES for CID '221511', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5284389', all entries are ignored.","Could not retrieve SMILES for CID '1493', all entries are ignored.","Could not retrieve SMILES for CID '70533', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '70414', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '6837', all entries are ignored.","Could not retrieve SMILES for CID '7597', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '17110', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3226/ SMILES C(C(OC(F)F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 7835/ SMILES C1C(O1)CCl, because PubChem activity is ''.","Ignoring CID 65064/ SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7834/ SMILES CCC1CO1, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].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)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5757/ SMILES CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O, because PubChem activity is ''.","Ignoring CID 702/ SMILES CCO, because PubChem activity is ''.","Ignoring CID 7748/ SMILES CCOC(=O)CBr, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 174/ SMILES C(CO)O, because PubChem activity is ''.","Ignoring CID 14075/ SMILES C1COS(=O)(=O)O1, because PubChem activity is ''.","Ignoring CID 8453/ SMILES C1CNC(=O)N1, because PubChem activity is ''.","Ignoring CID 3032297/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 2758/ SMILES CC1(C2CCC(O1)(CC2)C)C, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5284396/ SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3], because PubChem activity is ''.","Ignoring CID 26710/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 3365/ SMILES C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 3463/ SMILES CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 6466/ SMILES CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O, because PubChem activity is ''.","Ignoring CID 33032/ SMILES C(CC(=O)O)C(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 439517/ SMILES C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 77342/ SMILES C1COS(=O)O1, because PubChem activity is ''.","Ignoring CID 5284399/ SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 20803/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+], because PubChem activity is ''.","Ignoring CID 21223/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 16556/ SMILES CN(C)C(=O)NC1CC2CC1C3C2CCC3, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '3226', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '7835', all entries are ignored.","Could not retrieve SMILES for CID '65064', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '7834', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '5757', all entries are ignored.","Could not retrieve SMILES for CID '702', all entries are ignored.","Could not retrieve SMILES for CID '7748', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '174', all entries are ignored.","Could not retrieve SMILES for CID '14075', all entries are ignored.","Could not retrieve SMILES for CID '8453', all entries are ignored.","Could not retrieve SMILES for CID '3032297', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '2758', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '5284396', all entries are ignored.","Could not retrieve SMILES for CID '26710', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '3365', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '3463', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6466', all entries are ignored.","Could not retrieve SMILES for CID '33032', all entries are ignored.","Could not retrieve SMILES for CID '439517', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '77342', all entries are ignored.","Could not retrieve SMILES for CID '5284399', all entries are ignored.","Could not retrieve SMILES for CID '20803', all entries are ignored.","Could not retrieve SMILES for CID '21223', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '16556', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 12089/ SMILES C1=CC(=CC=C1C(=O)O)NN, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 7638/ SMILES C1=CC=C(C=C1)COC2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 14130/ SMILES CCOC1=CC=C(C=C1)NC(=O)CC(C)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 798/ SMILES C1=CC=C2C(=C1)C=CN2, because PubChem activity is ''.","Ignoring CID 802/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(=O)O, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 8255/ SMILES CC(=C)C, because PubChem activity is ''.","Ignoring CID 20240/ SMILES CC(C)COC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3763/ SMILES C(C(F)(F)F)(OC(F)F)Cl, because PubChem activity is ''.","Ignoring CID 88735/ SMILES C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 15074/ SMILES C1=CN=CC=C1C(=O)N, because PubChem activity is ''.","Ignoring CID 5922/ SMILES C1=CN=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 6544/ SMILES CC1=CC(=O)CC(C1)(C)C, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 7574/ SMILES CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 8393/ SMILES CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C, because PubChem activity is ''.","Ignoring CID 24685/ SMILES CC(C)OC(=O)NC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 637796/ SMILES CC=CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 9317/ SMILES CC(=O)[O-].CC(=O)[O-].[Pb+2], because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 440917/ SMILES CC1=CCC(CC1)C(=C)C, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 6321389/ SMILES CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 643991/ SMILES O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-], because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 3032581/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Mn+2], because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 7955/ SMILES C1(=NC(=NC(=N1)N)N)N, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 697993/ SMILES C1=CC=C2C(=C1)NC(=S)S2, because PubChem activity is ''.","Ignoring CID 9071/ SMILES C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284416/ SMILES [Cl-].[Cl-].[Hg+2], because PubChem activity is ''.","Ignoring CID 171022/ SMILES [Cl-].[Hg+], because PubChem activity is ''.","Ignoring CID 6291/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3036177/ SMILES COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 107202/ SMILES COC(C1=CC=CC=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4114/ SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 11722/ SMILES COC(=O)N, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '12089', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '7638', all entries are ignored.","Could not retrieve SMILES for CID '14130', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '798', all entries are ignored.","Could not retrieve SMILES for CID '802', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '8255', all entries are ignored.","Could not retrieve SMILES for CID '20240', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3763', all entries are ignored.","Could not retrieve SMILES for CID '88735', all entries are ignored.","Could not retrieve SMILES for CID '15074', all entries are ignored.","Could not retrieve SMILES for CID '5922', all entries are ignored.","Could not retrieve SMILES for CID '6544', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '7574', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '8393', all entries are ignored.","Could not retrieve SMILES for CID '24685', all entries are ignored.","Could not retrieve SMILES for CID '637796', all entries are ignored.","Could not retrieve SMILES for CID '9317', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '440917', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6321389', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '643991', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '3032581', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '7955', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '697993', all entries are ignored.","Could not retrieve SMILES for CID '9071', all entries are ignored.","Could not retrieve SMILES for CID '5284416', all entries are ignored.","Could not retrieve SMILES for CID '171022', all entries are ignored.","Could not retrieve SMILES for CID '6291', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '3036177', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '107202', all entries are ignored.","Could not retrieve SMILES for CID '4114', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '11722', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Ignoring CID 5284419/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 5284424/ SMILES CCCCCCC(=O)C=CCCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 67955/ SMILES CNC1=NC=NC2=C1NC=N2, because PubChem activity is ''.","Ignoring CID 102175/ SMILES CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O, because PubChem activity is ''.","Ignoring CID 7409/ SMILES CC(C1=CC=CC=C1)O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 7002/ SMILES CC1=CC=CC2=CC=CC=C12, because PubChem activity is ''.","Ignoring CID 7055/ SMILES CC1=CC2=CC=CC=C2C=C1, because PubChem activity is ''.","Ignoring CID 12161/ SMILES CC1=CC=C(C=C1)C=C, because PubChem activity is ''.","Ignoring CID 667493/ SMILES CC1=CC(=O)NC(=S)N1, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23668622/ SMILES C(CC(=O)[O-])C(C(=O)O)N.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 4421/ SMILES CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O, because PubChem activity is ''.","Ignoring CID 6861/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)N, because PubChem activity is ''.","Ignoring CID 6862/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)O, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 7142/ SMILES C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4, because PubChem activity is ''.","Ignoring CID 736366/ SMILES C1=CC=C2C(=C1)C=CC=C2NC(=S)N, because PubChem activity is ''.","Ignoring CID 6670/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 9756/ SMILES CC(=O)[O-].CC(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 4523766/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 936/ SMILES C1=CC(=CN=C1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284430/ SMILES CN1CCCC1C2=CN=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 938/ SMILES C1=CC(=CN=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4682396/ SMILES [O-][Nb](=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 145068/ SMILES [N]=O, because PubChem activity is ''.","Ignoring CID 29194/ SMILES C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23668193/ SMILES N(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 6108/ SMILES C1=CC(=CC=C1C(=O)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 40094/ SMILES CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 6838/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O, because PubChem activity is ''.","Ignoring CID 41474/ SMILES COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284419', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '5284424', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Could not retrieve SMILES for CID '67955', all entries are ignored.","Could not retrieve SMILES for CID '102175', all entries are ignored.","Could not retrieve SMILES for CID '7409', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '7002', all entries are ignored.","Could not retrieve SMILES for CID '7055', all entries are ignored.","Could not retrieve SMILES for CID '12161', all entries are ignored.","Could not retrieve SMILES for CID '667493', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23668622', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '4421', all entries are ignored.","Could not retrieve SMILES for CID '6861', all entries are ignored.","Could not retrieve SMILES for CID '6862', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '7142', all entries are ignored.","Could not retrieve SMILES for CID '736366', all entries are ignored.","Could not retrieve SMILES for CID '6670', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '9756', all entries are ignored.","Could not retrieve SMILES for CID '4523766', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '936', all entries are ignored.","Could not retrieve SMILES for CID '5284430', all entries are ignored.","Could not retrieve SMILES for CID '938', all entries are ignored.","Could not retrieve SMILES for CID '4682396', all entries are ignored.","Could not retrieve SMILES for CID '145068', all entries are ignored.","Could not retrieve SMILES for CID '29194', all entries are ignored.","Could not retrieve SMILES for CID '23668193', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '6108', all entries are ignored.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '40094', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '6838', all entries are ignored.","Could not retrieve SMILES for CID '41474', all entries are ignored.","Ignoring CID 7473/ SMILES CC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 948/ SMILES N#[N+][O-], because PubChem activity is ''.","Ignoring CID 31829/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 4594/ SMILES CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 5284435/ SMILES C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 9566064/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4628/ SMILES CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 7619/ SMILES C1COCCN1SC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 7108/ SMILES C1=CC=C2C(=C1)NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 7673/ SMILES C1=CC=C(C=C1)N=C=S, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 5858445/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 7935/ SMILES C1=CC(=CC(=C1)N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7516/ SMILES C1=CC=C(C=C1)NN, because PubChem activity is ''.","Ignoring CID 5284445/ SMILES CC(CC1=CC=CC=C1)NN.Cl, because PubChem activity is ''.","Ignoring CID 16682730/ SMILES CC(=O)O[Hg]C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 7017/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2O, because PubChem activity is ''.","Ignoring CID 7103/ SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 23675735/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 151324/ SMILES CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 16059/ SMILES CC1(COC1=O)C, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5865/ SMILES CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C, because PubChem activity is ''.","Ignoring CID 176173/ SMILES CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Ignoring CID 4930/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O, because PubChem activity is ''.","Ignoring CID 60975/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl, because PubChem activity is ''.","Ignoring CID 4937/ SMILES CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '7473', all entries are ignored.","Could not retrieve SMILES for CID '948', all entries are ignored.","Could not retrieve SMILES for CID '31829', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '4594', all entries are ignored.","Could not retrieve SMILES for CID '5284435', all entries are ignored.","Could not retrieve SMILES for CID '9566064', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4628', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '7619', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '7108', all entries are ignored.","Could not retrieve SMILES for CID '7673', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '5858445', all entries are ignored.","Could not retrieve SMILES for CID '7935', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '7516', all entries are ignored.","Could not retrieve SMILES for CID '5284445', all entries are ignored.","Could not retrieve SMILES for CID '16682730', all entries are ignored.","Could not retrieve SMILES for CID '7017', all entries are ignored.","Could not retrieve SMILES for CID '7103', all entries are ignored.","Could not retrieve SMILES for CID '23675735', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '151324', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '16059', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '5865', all entries are ignored.","Could not retrieve SMILES for CID '176173', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Could not retrieve SMILES for CID '4930', all entries are ignored.","Could not retrieve SMILES for CID '60975', all entries are ignored.","Could not retrieve SMILES for CID '4937', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 14215/ SMILES CCCCN(CC)C(=O)SCCC, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 6750/ SMILES CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 31508/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284451/ SMILES CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5280343/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 7737/ SMILES C1=CC(=CC=C1NO)N=O, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 5359894/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6508074/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9570201/ SMILES CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9595288/ SMILES CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 656582/ SMILES C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 5284454/ SMILES CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C, because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 6326970/ SMILES [Se], because PubChem activity is ''.","Ignoring CID 8951/ SMILES CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 24007/ SMILES O=[Se]=O, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 5216/ SMILES CCNC1=NC(=NC(=N1)Cl)NCC, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 22882/ SMILES C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 71485/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O, because PubChem activity is ''.","Ignoring CID 5988/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 24436/ SMILES [O-]S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 28019/ SMILES [O-]S(=O)S(=O)(=O)[O-].[K+].[K+], because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Ignoring CID 9271/ SMILES C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5391/ SMILES CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 8305/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 13129/ SMILES C(C(F)(F)F)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '14215', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '6750', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '31508', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '5284451', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5280343', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '7737', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '5359894', all entries are ignored.","Could not retrieve SMILES for CID '6508074', all entries are ignored.","Could not retrieve SMILES for CID '9570201', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '9595288', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '656582', all entries are ignored.","Could not retrieve SMILES for CID '5284454', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '6326970', all entries are ignored.","Could not retrieve SMILES for CID '8951', all entries are ignored.","Could not retrieve SMILES for CID '24007', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '5216', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '22882', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '71485', all entries are ignored.","Could not retrieve SMILES for CID '5988', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '24436', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '28019', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Could not retrieve SMILES for CID '9271', all entries are ignored.","Could not retrieve SMILES for CID '5391', all entries are ignored.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '8305', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '13129', all entries are ignored.","Ignoring CID 16078/ SMILES CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7347/ SMILES CN(C)C(=S)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 2406/ SMILES C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 2723790/ SMILES C(=S)(N)N, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284467/ SMILES C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+], because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 1140/ SMILES CC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5558/ SMILES C(Br)(Br)Br, because PubChem activity is ''.","Ignoring CID 22875/ SMILES C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 7158/ SMILES CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 2779938/ SMILES CNC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 16682804/ SMILES CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5284477/ SMILES CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC=CC(=C1)C=C, because PubChem activity is ''.","Ignoring CID 5284479/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 146255/ SMILES CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl, because PubChem activity is ''.","Ignoring CID 7929/ SMILES CC1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359657/ SMILES 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+], because PubChem activity is ''.","Ignoring CID 5359810/ SMILES C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5281233/ SMILES CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7347', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '2406', all entries are ignored.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '2723790', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284467', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '1140', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5558', all entries are ignored.","Could not retrieve SMILES for CID '22875', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '7158', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '2779938', all entries are ignored.","Could not retrieve SMILES for CID '16682804', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5284477', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '5284479', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '146255', all entries are ignored.","Could not retrieve SMILES for CID '7929', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '5359657', all entries are ignored.","Could not retrieve SMILES for CID '5359810', all entries are ignored.","Could not retrieve SMILES for CID '5281233', all entries are ignored.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 5284483/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26633/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 8722/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26793/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4], because PubChem activity is ''.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '5284483', all entries are ignored.","Could not retrieve SMILES for CID '26633', all entries are ignored.","Could not retrieve SMILES for CID '8722', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '26793', all entries are ignored."]}
+{"species":"Mouse (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1199","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 11074431/ SMILES CC1=CC(=O)[N-]S(=O)(=O)O1.[K+], because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 36868/ SMILES CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 122903/ SMILES CC1=CC(=O)C(C(=O)O1)C(=O)C, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 345512/ SMILES CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14403/ SMILES COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 5971/ SMILES C=CCN=C=S, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 3613389/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)O, because PubChem activity is ''.","Ignoring CID 4984721/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])O)N, because PubChem activity is ''.","Ignoring CID 3417419/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 8486/ SMILES C1=C(SC(=N1)N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7340/ SMILES CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C, because PubChem activity is ''.","Ignoring CID 17083/ SMILES C(CCCCCN)CCCCC(=O)O, because PubChem activity is ''.","Ignoring CID 25517/ SMILES [NH4+].[Cl-], because PubChem activity is ''.","Ignoring CID 14923/ SMILES [NH4+].[OH-], because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 1549040/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7057995/ SMILES C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8870/ SMILES C1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6780/ SMILES C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O, because PubChem activity is ''.","Ignoring CID 16682736/ SMILES C12C(O[Sb]3OC(C(O[Sb](O1)OC2=O)C(=O)[O-])C(=O)O3)C(=O)[O-].O.O.O.[K+].[K+], because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 518605/ SMILES O1[As]2O[As]3O[As]1O[As](O2)O3, because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 2256/ SMILES CCNC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 2272/ SMILES C1=CC=C(C=C1)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 127824/ SMILES C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3706633/ SMILES C1=CC=C(C=C1)S(=O)(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 8447/ SMILES C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Could not retrieve SMILES for CID '11074431', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '36868', all entries are ignored.","Could not retrieve SMILES for CID '122903', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '345512', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14403', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '5971', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '3613389', all entries are ignored.","Could not retrieve SMILES for CID '4984721', all entries are ignored.","Could not retrieve SMILES for CID '3417419', all entries are ignored.","Could not retrieve SMILES for CID '8486', all entries are ignored.","Could not retrieve SMILES for CID '7340', all entries are ignored.","Could not retrieve SMILES for CID '17083', all entries are ignored.","Could not retrieve SMILES for CID '25517', all entries are ignored.","Could not retrieve SMILES for CID '14923', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '1549040', all entries are ignored.","Could not retrieve SMILES for CID '7057995', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '8870', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '6780', all entries are ignored.","Could not retrieve SMILES for CID '16682736', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '518605', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '2256', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '2272', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '127824', all entries are ignored.","Could not retrieve SMILES for CID '3706633', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '8447', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5281872/ SMILES CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl, because PubChem activity is ''.","Ignoring CID 7095/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 93038/ SMILES CC1CC(CC(C1)(OOC(C)(C)C)OOC(C)(C)C)(C)C, because PubChem activity is ''.","Ignoring CID 99518/ SMILES C(CCOCCl)COCCl, because PubChem activity is ''.","Ignoring CID 3085116/ SMILES C(CCCOCCl)CCOCCl, because PubChem activity is ''.","Ignoring CID 560564/ SMILES CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 17293/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 17190/ SMILES C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N, because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2723854/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 7628/ SMILES B(O)(O)O, because PubChem activity is ''.","Ignoring CID 105131/ SMILES C(C=O)Br, because PubChem activity is ''.","Ignoring CID 31100/ SMILES 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, because PubChem activity is ''.","Ignoring CID 2347/ SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6950/ SMILES CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 7184/ SMILES CCCCOC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 16043/ SMILES CC(C)(C)C1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24633/ SMILES [Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284357/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Cd+2], because PubChem activity is ''.","Ignoring CID 24962/ SMILES [O-]S(=O)(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 5280793/ SMILES CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 6129/ SMILES CNC(=O)OC1=CC=CC2=CC=CC=C21, because PubChem activity is ''.","Ignoring CID 2566/ SMILES CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16724/ SMILES CC1=CCC(CC1=O)C(=C)C, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 10133/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C, because PubChem activity is ''.","Ignoring CID 8371/ SMILES C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61532/ SMILES [O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]P(=O)([O-])[O-].[O-]Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5281872', all entries are ignored.","Could not retrieve SMILES for CID '7095', all entries are ignored.","Could not retrieve SMILES for CID '93038', all entries are ignored.","Could not retrieve SMILES for CID '99518', all entries are ignored.","Could not retrieve SMILES for CID '3085116', all entries are ignored.","Could not retrieve SMILES for CID '560564', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '17293', all entries are ignored.","Could not retrieve SMILES for CID '17190', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '2723854', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '7628', all entries are ignored.","Could not retrieve SMILES for CID '105131', all entries are ignored.","Could not retrieve SMILES for CID '31100', all entries are ignored.","Could not retrieve SMILES for CID '2347', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6950', all entries are ignored.","Could not retrieve SMILES for CID '7184', all entries are ignored.","Could not retrieve SMILES for CID '16043', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '24633', all entries are ignored.","Could not retrieve SMILES for CID '5284357', all entries are ignored.","Could not retrieve SMILES for CID '24962', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '5280793', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '6129', all entries are ignored.","Could not retrieve SMILES for CID '2566', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Could not retrieve SMILES for CID '16724', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '10133', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8371', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '61532', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 7964/ SMILES C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 6635/ SMILES C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8800/ SMILES CN(C)C(=O)NC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 15910/ SMILES C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6536776/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O)CO.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 2796/ SMILES CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 3033832/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 472181/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2], because PubChem activity is ''.","Ignoring CID 4403158/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.[Cu], because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 7610/ SMILES CC1=C(C=CC(=C1)OC)N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 7232/ SMILES C1CCC(CC1)NSC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 23665583/ SMILES COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+], because PubChem activity is ''.","Ignoring CID 2955/ SMILES C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 4211/ SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14410/ SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 12594/ SMILES CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 6321385/ SMILES CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO, because PubChem activity is ''.","Ignoring CID 72884/ SMILES CC(=O)NNC(=O)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 10855/ SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 69917/ SMILES C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '7964', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '6635', all entries are ignored.","Could not retrieve SMILES for CID '8800', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '15910', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6536776', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '2796', all entries are ignored.","Could not retrieve SMILES for CID '3033832', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '472181', all entries are ignored.","Could not retrieve SMILES for CID '4403158', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '7610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '7232', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '23665583', all entries are ignored.","Could not retrieve SMILES for CID '2955', all entries are ignored.","Could not retrieve SMILES for CID '4211', all entries are ignored.","Could not retrieve SMILES for CID '14410', all entries are ignored.","Could not retrieve SMILES for CID '12594', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '6321385', all entries are ignored.","Could not retrieve SMILES for CID '72884', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '10855', all entries are ignored.","Could not retrieve SMILES for CID '69917', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284382/ SMILES C1COC(C(O1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 2771871/ SMILES C(=O)C(=C(C(=O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16560/ SMILES CC(=C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 8342/ SMILES C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7430/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 8427/ SMILES CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 97971/ SMILES CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 7206/ SMILES CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 61286/ SMILES CCCCC(CC)COC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7173/ SMILES CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3120/ SMILES CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 7327/ SMILES C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 98446/ SMILES CCOP(=O)(CC1CO1)OCC, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC=CC(=C1)C, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 2735009/ SMILES CCNC(=S)NCC, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 13232/ SMILES CC1CC(OC(O1)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Ignoring CID 7069/ SMILES COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O, because PubChem activity is ''.","Ignoring CID 6327114/ SMILES CO[P+](=O)OC, because PubChem activity is ''.","Ignoring CID 12958/ SMILES COP(=O)(C)OC, because PubChem activity is ''.","Ignoring CID 11698/ SMILES COP(=O)(N1CCOCC1)OC, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 39371/ SMILES CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 22499/ SMILES CC1=CC(=CC(=C1N(C)C)C)O, because PubChem activity is ''.","Ignoring CID 6009/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C, because PubChem activity is ''.","Ignoring CID 7902/ SMILES CN(C)CCO, because PubChem activity is ''.","Ignoring CID 949/ SMILES CN(C)C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 2513/ SMILES C[As](=O)(C)O, because PubChem activity is ''.","Ignoring CID 221511/ SMILES CNC.CN(C)C(=S)S, because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5284389/ SMILES CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC, because PubChem activity is ''.","Ignoring CID 1493/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 70533/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 70414/ SMILES C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6837/ SMILES C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 7597/ SMILES C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 17110/ SMILES CCCCCCCCCCCCN=C(N)N.CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '5284382', all entries are ignored.","Could not retrieve SMILES for CID '2771871', all entries are ignored.","Could not retrieve SMILES for CID '16560', all entries are ignored.","Could not retrieve SMILES for CID '8342', all entries are ignored.","Could not retrieve SMILES for CID '7430', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '8427', all entries are ignored.","Could not retrieve SMILES for CID '97971', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '7206', all entries are ignored.","Could not retrieve SMILES for CID '61286', all entries are ignored.","Could not retrieve SMILES for CID '7173', all entries are ignored.","Could not retrieve SMILES for CID '3120', all entries are ignored.","Could not retrieve SMILES for CID '7327', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '98446', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '2735009', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '13232', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Could not retrieve SMILES for CID '7069', all entries are ignored.","Could not retrieve SMILES for CID '6327114', all entries are ignored.","Could not retrieve SMILES for CID '12958', all entries are ignored.","Could not retrieve SMILES for CID '11698', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '39371', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '22499', all entries are ignored.","Could not retrieve SMILES for CID '6009', all entries are ignored.","Could not retrieve SMILES for CID '7902', all entries are ignored.","Could not retrieve SMILES for CID '949', all entries are ignored.","Could not retrieve SMILES for CID '2513', all entries are ignored.","Could not retrieve SMILES for CID '221511', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5284389', all entries are ignored.","Could not retrieve SMILES for CID '1493', all entries are ignored.","Could not retrieve SMILES for CID '70533', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '70414', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '6837', all entries are ignored.","Could not retrieve SMILES for CID '7597', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '17110', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3226/ SMILES C(C(OC(F)F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 7835/ SMILES C1C(O1)CCl, because PubChem activity is ''.","Ignoring CID 65064/ SMILES C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7834/ SMILES CCC1CO1, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].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)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5757/ SMILES CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O, because PubChem activity is ''.","Ignoring CID 702/ SMILES CCO, because PubChem activity is ''.","Ignoring CID 7748/ SMILES CCOC(=O)CBr, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 174/ SMILES C(CO)O, because PubChem activity is ''.","Ignoring CID 14075/ SMILES C1COS(=O)(=O)O1, because PubChem activity is ''.","Ignoring CID 8453/ SMILES C1CNC(=O)N1, because PubChem activity is ''.","Ignoring CID 3032297/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 2758/ SMILES CC1(C2CCC(O1)(CC2)C)C, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5284396/ SMILES C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Fe+3], because PubChem activity is ''.","Ignoring CID 26710/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 3365/ SMILES C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 3463/ SMILES CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 6466/ SMILES CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O, because PubChem activity is ''.","Ignoring CID 33032/ SMILES C(CC(=O)O)C(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 439517/ SMILES C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 77342/ SMILES C1COS(=O)O1, because PubChem activity is ''.","Ignoring CID 5284399/ SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)[O-])O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 20803/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+], because PubChem activity is ''.","Ignoring CID 21223/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 16556/ SMILES CN(C)C(=O)NC1CC2CC1C3C2CCC3, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '3226', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '7835', all entries are ignored.","Could not retrieve SMILES for CID '65064', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '7834', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '5757', all entries are ignored.","Could not retrieve SMILES for CID '702', all entries are ignored.","Could not retrieve SMILES for CID '7748', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '174', all entries are ignored.","Could not retrieve SMILES for CID '14075', all entries are ignored.","Could not retrieve SMILES for CID '8453', all entries are ignored.","Could not retrieve SMILES for CID '3032297', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '2758', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '5284396', all entries are ignored.","Could not retrieve SMILES for CID '26710', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '3365', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '3463', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6466', all entries are ignored.","Could not retrieve SMILES for CID '33032', all entries are ignored.","Could not retrieve SMILES for CID '439517', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '77342', all entries are ignored.","Could not retrieve SMILES for CID '5284399', all entries are ignored.","Could not retrieve SMILES for CID '20803', all entries are ignored.","Could not retrieve SMILES for CID '21223', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '16556', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 12089/ SMILES C1=CC(=CC=C1C(=O)O)NN, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 7638/ SMILES C1=CC=C(C=C1)COC2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 14130/ SMILES CCOC1=CC=C(C=C1)NC(=O)CC(C)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 798/ SMILES C1=CC=C2C(=C1)C=CN2, because PubChem activity is ''.","Ignoring CID 802/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(=O)O, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 8255/ SMILES CC(=C)C, because PubChem activity is ''.","Ignoring CID 20240/ SMILES CC(C)COC(=O)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3763/ SMILES C(C(F)(F)F)(OC(F)F)Cl, because PubChem activity is ''.","Ignoring CID 88735/ SMILES C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 15074/ SMILES C1=CN=CC=C1C(=O)N, because PubChem activity is ''.","Ignoring CID 5922/ SMILES C1=CN=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 6544/ SMILES CC1=CC(=O)CC(C1)(C)C, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 7574/ SMILES CC(C)OC1=CC=C(C=C1)NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 8393/ SMILES CC1=NN(C(=C1)OC(=O)N(C)C)C(C)C, because PubChem activity is ''.","Ignoring CID 24685/ SMILES CC(C)OC(=O)NC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 637796/ SMILES CC=CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 9317/ SMILES CC(=O)[O-].CC(=O)[O-].[Pb+2], because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 440917/ SMILES CC1=CCC(CC1)C(=C)C, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 6321389/ SMILES CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl, because PubChem activity is ''.","Ignoring CID 9324/ SMILES CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 643991/ SMILES O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-], because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 3032581/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Mn+2], because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 7955/ SMILES C1(=NC(=NC(=N1)N)N)N, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 697993/ SMILES C1=CC=C2C(=C1)NC(=S)S2, because PubChem activity is ''.","Ignoring CID 9071/ SMILES C1=CC=C2C(=C1)N=C(S2)[S-].C1=CC=C2C(=C1)N=C(S2)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284416/ SMILES [Cl-].[Cl-].[Hg+2], because PubChem activity is ''.","Ignoring CID 171022/ SMILES [Cl-].[Hg+], because PubChem activity is ''.","Ignoring CID 6291/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 3036177/ SMILES COC1=C(C=CC(=C1)N)N=NC2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 107202/ SMILES COC(C1=CC=CC=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4114/ SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 11722/ SMILES COC(=O)N, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '12089', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '7638', all entries are ignored.","Could not retrieve SMILES for CID '14130', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '798', all entries are ignored.","Could not retrieve SMILES for CID '802', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '8255', all entries are ignored.","Could not retrieve SMILES for CID '20240', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3763', all entries are ignored.","Could not retrieve SMILES for CID '88735', all entries are ignored.","Could not retrieve SMILES for CID '15074', all entries are ignored.","Could not retrieve SMILES for CID '5922', all entries are ignored.","Could not retrieve SMILES for CID '6544', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '7574', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '8393', all entries are ignored.","Could not retrieve SMILES for CID '24685', all entries are ignored.","Could not retrieve SMILES for CID '637796', all entries are ignored.","Could not retrieve SMILES for CID '9317', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '440917', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6321389', all entries are ignored.","Could not retrieve SMILES for CID '9324', all entries are ignored.","Could not retrieve SMILES for CID '643991', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '3032581', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '7955', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '697993', all entries are ignored.","Could not retrieve SMILES for CID '9071', all entries are ignored.","Could not retrieve SMILES for CID '5284416', all entries are ignored.","Could not retrieve SMILES for CID '171022', all entries are ignored.","Could not retrieve SMILES for CID '6291', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '3036177', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '107202', all entries are ignored.","Could not retrieve SMILES for CID '4114', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '11722', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Ignoring CID 5284419/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 5284424/ SMILES CCCCCCC(=O)C=CCCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 67955/ SMILES CNC1=NC=NC2=C1NC=N2, because PubChem activity is ''.","Ignoring CID 102175/ SMILES CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O, because PubChem activity is ''.","Ignoring CID 7409/ SMILES CC(C1=CC=CC=C1)O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 7002/ SMILES CC1=CC=CC2=CC=CC=C12, because PubChem activity is ''.","Ignoring CID 7055/ SMILES CC1=CC2=CC=CC=C2C=C1, because PubChem activity is ''.","Ignoring CID 12161/ SMILES CC1=CC=C(C=C1)C=C, because PubChem activity is ''.","Ignoring CID 667493/ SMILES CC1=CC(=O)NC(=S)N1, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23668622/ SMILES C(CC(=O)[O-])C(C(=O)O)N.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 4421/ SMILES CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O, because PubChem activity is ''.","Ignoring CID 6861/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)N, because PubChem activity is ''.","Ignoring CID 6862/ SMILES C1=CC=C2C(=C1)C=CC=C2CC(=O)O, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 7142/ SMILES C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4, because PubChem activity is ''.","Ignoring CID 736366/ SMILES C1=CC=C2C(=C1)C=CC=C2NC(=S)N, because PubChem activity is ''.","Ignoring CID 6670/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 9756/ SMILES CC(=O)[O-].CC(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 4523766/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Ni+2], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 936/ SMILES C1=CC(=CN=C1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284430/ SMILES CN1CCCC1C2=CN=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 938/ SMILES C1=CC(=CN=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 4682396/ SMILES [O-][Nb](=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 145068/ SMILES [N]=O, because PubChem activity is ''.","Ignoring CID 29194/ SMILES C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23668193/ SMILES N(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 6108/ SMILES C1=CC(=CC=C1C(=O)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 40094/ SMILES CN(C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 6838/ SMILES C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O, because PubChem activity is ''.","Ignoring CID 41474/ SMILES COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284419', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '5284424', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Could not retrieve SMILES for CID '67955', all entries are ignored.","Could not retrieve SMILES for CID '102175', all entries are ignored.","Could not retrieve SMILES for CID '7409', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '7002', all entries are ignored.","Could not retrieve SMILES for CID '7055', all entries are ignored.","Could not retrieve SMILES for CID '12161', all entries are ignored.","Could not retrieve SMILES for CID '667493', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23668622', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '4421', all entries are ignored.","Could not retrieve SMILES for CID '6861', all entries are ignored.","Could not retrieve SMILES for CID '6862', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '7142', all entries are ignored.","Could not retrieve SMILES for CID '736366', all entries are ignored.","Could not retrieve SMILES for CID '6670', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '9756', all entries are ignored.","Could not retrieve SMILES for CID '4523766', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '936', all entries are ignored.","Could not retrieve SMILES for CID '5284430', all entries are ignored.","Could not retrieve SMILES for CID '938', all entries are ignored.","Could not retrieve SMILES for CID '4682396', all entries are ignored.","Could not retrieve SMILES for CID '145068', all entries are ignored.","Could not retrieve SMILES for CID '29194', all entries are ignored.","Could not retrieve SMILES for CID '23668193', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '6108', all entries are ignored.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '40094', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '6838', all entries are ignored.","Could not retrieve SMILES for CID '41474', all entries are ignored.","Ignoring CID 7473/ SMILES CC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 948/ SMILES [N-]=[N+]=O, because PubChem activity is ''.","Ignoring CID 31829/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO, because PubChem activity is ''.","Ignoring CID 6231/ SMILES CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 4594/ SMILES CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 5284435/ SMILES C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 16015/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4628/ SMILES CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 7619/ SMILES C1COCCN1SC2=NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 992/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 7108/ SMILES C1=CC=C2C(=C1)NC3=CC=CC=C3S2, because PubChem activity is ''.","Ignoring CID 7673/ SMILES C1=CC=C(C=C1)N=C=S, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 13297/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O, because PubChem activity is ''.","Ignoring CID 7935/ SMILES C1=CC(=CC(=C1)N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 7516/ SMILES C1=CC=C(C=C1)NN, because PubChem activity is ''.","Ignoring CID 5284445/ SMILES CC(CC1=CC=CC=C1)NN.Cl, because PubChem activity is ''.","Ignoring CID 16682730/ SMILES CC(=O)O[Hg]C1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 7017/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2O, because PubChem activity is ''.","Ignoring CID 7103/ SMILES C1=CC=C(C=C1)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 23675735/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 151324/ SMILES CC(CN(C)C1=NN=C(C=C1)NN)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 16059/ SMILES CC1(COC1=O)C, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 5865/ SMILES CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C, because PubChem activity is ''.","Ignoring CID 176173/ SMILES CC1=CC=CC=C1OCC(CNCCN2C=C(C(=O)NC2=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Ignoring CID 4930/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O, because PubChem activity is ''.","Ignoring CID 60975/ SMILES CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O.Cl, because PubChem activity is ''.","Ignoring CID 4937/ SMILES CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '7473', all entries are ignored.","Could not retrieve SMILES for CID '948', all entries are ignored.","Could not retrieve SMILES for CID '31829', all entries are ignored.","Could not retrieve SMILES for CID '6231', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '4594', all entries are ignored.","Could not retrieve SMILES for CID '5284435', all entries are ignored.","Could not retrieve SMILES for CID '16015', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4628', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '7619', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '992', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '7108', all entries are ignored.","Could not retrieve SMILES for CID '7673', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '13297', all entries are ignored.","Could not retrieve SMILES for CID '7935', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '7516', all entries are ignored.","Could not retrieve SMILES for CID '5284445', all entries are ignored.","Could not retrieve SMILES for CID '16682730', all entries are ignored.","Could not retrieve SMILES for CID '7017', all entries are ignored.","Could not retrieve SMILES for CID '7103', all entries are ignored.","Could not retrieve SMILES for CID '23675735', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '151324', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '16059', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '5865', all entries are ignored.","Could not retrieve SMILES for CID '176173', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Could not retrieve SMILES for CID '4930', all entries are ignored.","Could not retrieve SMILES for CID '60975', all entries are ignored.","Could not retrieve SMILES for CID '4937', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 14215/ SMILES CCCCN(CC)C(=O)SCCC, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 6750/ SMILES CCCOC(=O)C1C(CC2=CC3=C(C=C2C1C(=O)OCCC)OCO3)C, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 31508/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 5284451/ SMILES CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5280343/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 7737/ SMILES C1=CC(=CC=C1NO)N=O, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 19118/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 22979/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 21238/ SMILES CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62542/ SMILES CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 656582/ SMILES C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 5284454/ SMILES CC1=CCCC(=CC=C(C(CC(=CCC1)C)O)C(C)C)C, because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 6326970/ SMILES [Se], because PubChem activity is ''.","Ignoring CID 8951/ SMILES CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 24007/ SMILES O=[Se]=O, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 5216/ SMILES CCNC1=NC(=NC(=N1)Cl)NCC, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 22882/ SMILES C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 71485/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O, because PubChem activity is ''.","Ignoring CID 5988/ SMILES C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 24436/ SMILES [O-]S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 28019/ SMILES [O-]S(=O)S(=O)(=O)[O-].[K+].[K+], because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Ignoring CID 9271/ SMILES C12C(C(OC1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5391/ SMILES CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 8305/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 13129/ SMILES C(C(F)(F)F)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '14215', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '6750', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '31508', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '5284451', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5280343', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '7737', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '19118', all entries are ignored.","Could not retrieve SMILES for CID '22979', all entries are ignored.","Could not retrieve SMILES for CID '21238', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62542', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '656582', all entries are ignored.","Could not retrieve SMILES for CID '5284454', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '6326970', all entries are ignored.","Could not retrieve SMILES for CID '8951', all entries are ignored.","Could not retrieve SMILES for CID '24007', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '5216', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '22882', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '71485', all entries are ignored.","Could not retrieve SMILES for CID '5988', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '24436', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '28019', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Could not retrieve SMILES for CID '9271', all entries are ignored.","Could not retrieve SMILES for CID '5391', all entries are ignored.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '8305', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '13129', all entries are ignored.","Ignoring CID 16078/ SMILES CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7347/ SMILES CN(C)C(=S)SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 2406/ SMILES C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3000603/ SMILES C1C(C(OC1N2C=NC3=C2NC(=NC3=S)N)CO)O, because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 2723790/ SMILES C(=S)(N)N, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284467/ SMILES C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+], because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 1140/ SMILES CC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5558/ SMILES C(Br)(Br)Br, because PubChem activity is ''.","Ignoring CID 22875/ SMILES C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 7158/ SMILES CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 2779938/ SMILES CNC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 16682804/ SMILES CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5284477/ SMILES CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC.CC(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC(=CC=C1)C=C, because PubChem activity is ''.","Ignoring CID 5284479/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 146255/ SMILES CC1=C(C(=CC=C1)OCC(CNC(C)(C)C)O)C.Cl, because PubChem activity is ''.","Ignoring CID 7929/ SMILES CC1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16013/ SMILES 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+], because PubChem activity is ''.","Ignoring CID 17730/ SMILES C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5281233/ SMILES CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7347', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '2406', all entries are ignored.","Could not retrieve SMILES for CID '3000603', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '2723790', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284467', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '1140', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5558', all entries are ignored.","Could not retrieve SMILES for CID '22875', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '7158', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '2779938', all entries are ignored.","Could not retrieve SMILES for CID '16682804', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5284477', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '5284479', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '146255', all entries are ignored.","Could not retrieve SMILES for CID '7929', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '16013', all entries are ignored.","Could not retrieve SMILES for CID '17730', all entries are ignored.","Could not retrieve SMILES for CID '5281233', all entries are ignored.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 5284483/ SMILES CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26633/ SMILES CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 8722/ SMILES CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 26793/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Zr+4], because PubChem activity is ''.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '5284483', all entries are ignored.","Could not retrieve SMILES for CID '26633', all entries are ignored.","Could not retrieve SMILES for CID '8722', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '26793', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rat.csv b/data/Carcinogenicity-Rat.csv
index 1004509..376e50b 100644
--- a/data/Carcinogenicity-Rat.csv
+++ b/data/Carcinogenicity-Rat.csv
@@ -93,7 +93,7 @@ SID,SMILES,Carcinogenicity-Rat
48413243,CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,carcinogenic
48413245,C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N,carcinogenic
48413246,C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,non-carcinogenic
-48413247,C(C(C(=O)O)N)OC(=C[N+]#N)[O-],carcinogenic
+48413247,C(C(C(=O)O)N)OC(=O)C=[N+]=[N-],carcinogenic
48413248,CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],non-carcinogenic
48413249,CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,non-carcinogenic
48413250,[N-]=[N+]=[N-].[Na+],non-carcinogenic
@@ -108,7 +108,7 @@ SID,SMILES,Carcinogenicity-Rat
48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogenic
-48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
48413263,C1=CC=C(C=C1)C=O,non-carcinogenic
48413264,C1=CC=CC=C1,carcinogenic
48413267,C1=CC(=CC=C1C2=CC=C(C=C2)N)N,carcinogenic
@@ -139,21 +139,21 @@ SID,SMILES,Carcinogenicity-Rat
48413308,CC(CNCC(C)O)O,non-carcinogenic
48413310,O=[Bi].Cl,non-carcinogenic
48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
-48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
-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+],carcinogenic
-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+],carcinogenic
-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+],carcinogenic
-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],carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+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+],carcinogenic
+48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+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],carcinogenic
48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogenic
48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
48413325,[O-]Br(=O)=O.[K+],carcinogenic
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,carcinogenic
48413328,C(Cl)(Cl)Br,carcinogenic
48413329,CCBr,carcinogenic
-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],carcinogenic
+48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3[O-])N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])[O-])O)N=NC5=CC(=C(C=C5)O)C(=O)[O-].[Na+].[Na+].[Cu+2],carcinogenic
48413332,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C,carcinogenic
48413333,C=CC=C,carcinogenic
48413334,CCCCOCCO,non-carcinogenic
@@ -162,7 +162,7 @@ SID,SMILES,Carcinogenicity-Rat
48413341,CCCCN(CCCCO)N=O,carcinogenic
48413342,CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,non-carcinogenic
48413343,CC1=CC(=C(C=C1)O)C(C)(C)C,non-carcinogenic
-48413344,CCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic
+48413344,CCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
48413345,CCCCN(C(=O)N)N=O,carcinogenic
48413346,CC(C)(C)C1=C(C=CC(=C1)OC)O,carcinogenic
48413347,CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,non-carcinogenic
@@ -198,7 +198,7 @@ SID,SMILES,Carcinogenicity-Rat
48413392,CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C,non-carcinogenic
48413393,CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl,non-carcinogenic
48413395,C(C(Cl)(Cl)Cl)(O)O,non-carcinogenic
-48413396,C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl,non-carcinogenic
+48413396,C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,non-carcinogenic
48413397,C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,carcinogenic
48413399,C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],non-carcinogenic
48413401,C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
@@ -276,7 +276,7 @@ SID,SMILES,Carcinogenicity-Rat
48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic
48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
48413490,CC=CC=O,carcinogenic
-48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
48413493,CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,carcinogenic
48413494,C(#N)N=C(N)N,non-carcinogenic
48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],non-carcinogenic
@@ -291,7 +291,7 @@ SID,SMILES,Carcinogenicity-Rat
48413506,CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,non-carcinogenic
48413508,C(C(C(=O)O)N)S.Cl,non-carcinogenic
48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogenic
-48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogenic
48413514,C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
@@ -326,7 +326,7 @@ SID,SMILES,Carcinogenicity-Rat
48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
48413557,C(CBr)Br,carcinogenic
48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
-48413559,C1=CC2=C(C=C(C=C2N=C1)Br)Br,non-carcinogenic
+48413559,C1=CC2=C(C=C(C=C2Br)Br)N=C1,non-carcinogenic
48413560,CCCCNC(=O)N(CCCC)N=O,carcinogenic
48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic
48413564,CC(F)(Cl)Cl,carcinogenic
@@ -354,7 +354,7 @@ SID,SMILES,Carcinogenicity-Rat
48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
48413600,C1C(O1)C2CO2,non-carcinogenic
48413602,CCN(CC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],carcinogenic
-48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
48413605,CCN(CC)C(=O)C,carcinogenic
48413606,CCC(CC)C(=O)NC(=O)N,non-carcinogenic
@@ -382,9 +382,9 @@ SID,SMILES,Carcinogenicity-Rat
48413631,COC1=CC(=C(C=C1)N)OC.Cl,non-carcinogenic
48413632,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,carcinogenic
48413633,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N.Cl.Cl,carcinogenic
-48413634,COC1=CC(=C2C3=C(CCC3)C(=O)OC2=C1)OC,non-carcinogenic
-48413635,COC1=CC(=C2C(=C1)OC(=O)C3=C2C(=O)CC3)OC,non-carcinogenic
-48413636,COC1=CC(=C2C3=C(C(=O)CC3)C(=O)OC2=C1)OC,non-carcinogenic
+48413634,COC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC,non-carcinogenic
+48413635,COC1=CC2=C(C(=C1)OC)C3=C(CCC3=O)C(=O)O2,non-carcinogenic
+48413636,COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC,non-carcinogenic
48413637,COC1=C(C2=C(C(=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC)OC,carcinogenic
48413638,CC(=O)NCCSP(=S)(OC)OC,non-carcinogenic
48413639,CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,carcinogenic
@@ -412,7 +412,7 @@ SID,SMILES,Carcinogenicity-Rat
48413668,CN(C)[N+](=O)[O-],carcinogenic
48413669,CNC(=S)NC,non-carcinogenic
48413670,CC(=CCl)C,carcinogenic
-48413671,CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413671,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C,non-carcinogenic
48413675,CN1C=NC(=C1C(=O)N(C)N=O)N(C)N=O,carcinogenic
48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic
48413677,C1N2CN(CN1CN(C2)N=O)N=O,non-carcinogenic
@@ -430,7 +430,7 @@ SID,SMILES,Carcinogenicity-Rat
48413693,CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-],non-carcinogenic
48413694,CCC(O)OC(CC)O,non-carcinogenic
48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],non-carcinogenic
-48413696,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
+48413696,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
48413697,C(=S)(N)NNC(=S)N,non-carcinogenic
48413698,C(=S)(C(=S)N)N,non-carcinogenic
48413699,CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O,non-carcinogenic
@@ -441,7 +441,7 @@ SID,SMILES,Carcinogenicity-Rat
48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
48413710,C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,non-carcinogenic
-48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413720,CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O,non-carcinogenic
@@ -479,7 +479,7 @@ SID,SMILES,Carcinogenicity-Rat
48413766,CCN(C#N)N=O,carcinogenic
48413767,CCC(C1=CC=CC=C1)C(=O)NC(=O)N,non-carcinogenic
48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
-48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogenic
48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
@@ -588,7 +588,7 @@ SID,SMILES,Carcinogenicity-Rat
48413907,CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C,carcinogenic
48413908,CC(=C)C,carcinogenic
48413910,CC(C)CON=O,carcinogenic
-48413911,CC(C)CN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic
+48413911,CC(C)CN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
48413912,CC(C)C=O,non-carcinogenic
48413915,COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,carcinogenic
48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
@@ -602,7 +602,7 @@ SID,SMILES,Carcinogenicity-Rat
48413931,C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,non-carcinogenic
48413932,C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,non-carcinogenic
48413933,C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
-48413934,CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogenic
+48413934,CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,non-carcinogenic
48413936,CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O,carcinogenic
48413937,CC(=O)[O-].CC(=O)[O-].[Pb+2],carcinogenic
48413938,CC(=O)O[Pb]OC(=O)C.O.O.O.O.[Pb].[Pb],carcinogenic
@@ -625,7 +625,7 @@ SID,SMILES,Carcinogenicity-Rat
48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
48413962,C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O,non-carcinogenic
-48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
48413966,C1(=NC(=NC(=N1)N)N)N,carcinogenic
48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic
@@ -662,7 +662,7 @@ SID,SMILES,Carcinogenicity-Rat
48414008,CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO,non-carcinogenic
48414009,CCCCCC=CCC=CCCCCCCCC(=O)OC,non-carcinogenic
48414010,CC(=C)C(=O)OC,non-carcinogenic
-48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
48414014,CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],carcinogenic
48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic
@@ -687,7 +687,7 @@ SID,SMILES,Carcinogenicity-Rat
48414038,CCC(=NO)C,carcinogenic
48414039,COC1=C(C=C(C=C1)CC=C)OC,carcinogenic
48414040,CN=C(N)N,non-carcinogenic
-48414041,CN1C=NC2=C1C(=O)N=C(N2)N,non-carcinogenic
+48414041,CN1C=NC2=C1C(=O)NC(=N2)N,non-carcinogenic
48414044,CC1=C(C=CC(=C1)O)O,non-carcinogenic
48414045,CC1=NC=CN1,carcinogenic
48414048,CN[N+](=O)[O-],carcinogenic
@@ -697,7 +697,7 @@ SID,SMILES,Carcinogenicity-Rat
48414054,C=CC(=O)NCO,non-carcinogenic
48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,non-carcinogenic
48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogenic
-48414057,CC1=CC=CC2=C1N=CC=C2,non-carcinogenic
+48414057,CC1=C2C(=CC=C1)C=CC=N2,non-carcinogenic
48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogenic
48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
48414062,CC1=NC=C(N1CCO)[N+](=O)[O-],carcinogenic
@@ -751,7 +751,7 @@ SID,SMILES,Carcinogenicity-Rat
48414128,C1=CC(=C(C=C1N)[N+](=O)[O-])N,non-carcinogenic
48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,non-carcinogenic
-48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
@@ -867,7 +867,7 @@ SID,SMILES,Carcinogenicity-Rat
48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogenic
48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogenic
48414256,C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-].[Na+],carcinogenic
-48414257,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48414258,C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+],non-carcinogenic
48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,non-carcinogenic
@@ -895,7 +895,7 @@ SID,SMILES,Carcinogenicity-Rat
48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
48414283,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,carcinogenic
48414286,C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],non-carcinogenic
-48414288,CCCCCN(C(=N[N+](=O)[O-])N)N=O,non-carcinogenic
+48414288,CCCCCN(C(=N)N[N+](=O)[O-])N=O,non-carcinogenic
48414291,C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O,non-carcinogenic
48414292,CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C,carcinogenic
48414293,CCOC1=CC=C(C=C1)NC(=O)C,carcinogenic
@@ -916,7 +916,7 @@ SID,SMILES,Carcinogenicity-Rat
48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
-48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,carcinogenic
48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
48414316,C1=CC(=CC=C1N)N,non-carcinogenic
48414317,C1=CC(=CC(=C1)N)N.Cl.Cl,non-carcinogenic
@@ -967,7 +967,7 @@ SID,SMILES,Carcinogenicity-Rat
48414380,C1COC1=O,carcinogenic
48414381,CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl,non-carcinogenic
48414384,CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,non-carcinogenic
-48414386,CCCN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48414386,CCCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48414387,CCCN(C(=O)N)N=O,carcinogenic
48414388,CC=C,non-carcinogenic
48414389,CC(CO)O,non-carcinogenic
@@ -976,7 +976,7 @@ SID,SMILES,Carcinogenicity-Rat
48414393,CCCC1=CC(=O)NC(=S)N1,carcinogenic
48414395,CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO,non-carcinogenic
48414396,C1=CC(=C(C=C1C(=O)O)O)O,non-carcinogenic
-48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic
+48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+],carcinogenic
48414398,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,carcinogenic
48414399,C1=CN=C(C=N1)C(=O)N,non-carcinogenic
48414400,C1=CC=NC=C1,carcinogenic
@@ -987,18 +987,18 @@ SID,SMILES,Carcinogenicity-Rat
48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
48414407,C1=CC(=CC=C1NO)N=O,carcinogenic
48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
-48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NN=C5C(=O)C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+],carcinogenic
-48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogenic
-48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-],non-carcinogenic
-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+],carcinogenic
-48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2],carcinogenic
-48414415,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+],non-carcinogenic
-48414416,CC1=CC(=C(C=C1C)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
-48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic
+48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+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+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],carcinogenic
+48414415,C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+],non-carcinogenic
+48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],carcinogenic
48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
-48414420,CCN(CC)C1=C(C=C2C(=C1)OC3=CC(=[N+](CC)CC)C(=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+],non-carcinogenic
+48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414420,CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
@@ -1006,9 +1006,9 @@ SID,SMILES,Carcinogenicity-Rat
48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogenic
48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
48414427,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,carcinogenic
-48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
-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,non-carcinogenic
+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,non-carcinogenic
48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,non-carcinogenic
48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic
48414433,C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,carcinogenic
@@ -1016,11 +1016,11 @@ SID,SMILES,Carcinogenicity-Rat
48414435,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O,non-carcinogenic
48414436,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,non-carcinogenic
48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
-48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2],non-carcinogenic
+48414438,C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2],non-carcinogenic
48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],carcinogenic
48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
48414441,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,carcinogenic
-48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
48414450,S=[Se],carcinogenic
48414451,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C,carcinogenic
@@ -1035,7 +1035,7 @@ SID,SMILES,Carcinogenicity-Rat
48414462,[O-]P(=O)=O.[Na+],non-carcinogenic
48414463,CC=CC=CC(=O)O,non-carcinogenic
48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
-48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
48414467,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,non-carcinogenic
48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
48414471,C=CC1=CC=CC=C1,carcinogenic
@@ -1071,7 +1071,7 @@ SID,SMILES,Carcinogenicity-Rat
48414513,C(C(F)(F)F)F,carcinogenic
48414514,C(=C(F)F)(F)F,carcinogenic
48414515,C1CCON(C1)N=O,carcinogenic
-48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
48414517,C1CCOC1,carcinogenic
48414518,C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,non-carcinogenic
48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
@@ -1096,8 +1096,8 @@ SID,SMILES,Carcinogenicity-Rat
48414540,[Cl-].[Cl-].[Sn+2],non-carcinogenic
48414541,O=[Ti]=O,non-carcinogenic
48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic
-48414544,CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O,non-carcinogenic
-48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,non-carcinogenic
+48414544,CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,non-carcinogenic
+48414545,CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,non-carcinogenic
48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic
48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic
48414549,CC1=CC=CC=C1,carcinogenic
@@ -1111,7 +1111,7 @@ SID,SMILES,Carcinogenicity-Rat
48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,non-carcinogenic
48414559,C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)N4CC4,carcinogenic
48414560,CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,carcinogenic
-48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,non-carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,non-carcinogenic
48414563,C(Br)(Br)Br,carcinogenic
48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
48414565,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,carcinogenic
@@ -1152,7 +1152,7 @@ SID,SMILES,Carcinogenicity-Rat
48414605,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,non-carcinogenic
48414606,CC(CN(CC(C)O)CC(C)O)O,non-carcinogenic
48414607,CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC,non-carcinogenic
-48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
48414610,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
@@ -1169,7 +1169,7 @@ SID,SMILES,Carcinogenicity-Rat
48414624,C=CBr,carcinogenic
48414626,C=CCl,carcinogenic
48414627,C=CF,carcinogenic
-48414628,CC1=CC=CC(=C1)C=C,non-carcinogenic
+48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic
48414630,C=C(Cl)Cl,non-carcinogenic
48414631,C=C(F)F,non-carcinogenic
48414632,C=CN1CCCC1=O,carcinogenic
@@ -1181,16 +1181,16 @@ SID,SMILES,Carcinogenicity-Rat
48414639,CC1=CC(=CC=C1)C,carcinogenic
48414641,CC1=CC(=C(C=C1)N)C.Cl,non-carcinogenic
48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic
-48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogenic
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic
48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic
48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic
48414647,C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O,non-carcinogenic
-48414648,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+],non-carcinogenic
-48414649,C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414648,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+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogenic
-48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,non-carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,non-carcinogenic
48414654,CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2],non-carcinogenic
48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic
48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],carcinogenic
diff --git a/data/Carcinogenicity-Rat_(TD50).csv b/data/Carcinogenicity-Rat_(TD50).csv
index 2e5460f..cdab2ed 100644
--- a/data/Carcinogenicity-Rat_(TD50).csv
+++ b/data/Carcinogenicity-Rat_(TD50).csv
@@ -41,7 +41,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
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
+48413247,C(C(C(=O)O)N)OC(=O)C=[N+]=[N-],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
@@ -58,17 +58,17 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
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
+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+],2.749579997691106
+48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],2.7328282715969863
+48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],1.5575202309355514
+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],-0.15836249209524964
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
+48413331,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC(=C3[O-])N=NC4=C(C=CC(=C4)S(=O)(=O)[O-])[O-])O)N=NC5=CC(=C(C=C5)O)C(=O)[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
@@ -122,13 +122,13 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
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
+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
+48413510,CN(C)N=NC1=C(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
@@ -284,7 +284,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48413950,CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C.Cl.Cl.Cl,-0.8082109729242221
48413957,C(=C[O-])C=O.[Na+],-0.11394335230683678
48413958,C(CNC(=S)[S-])NC(=S)[S-].[Mn+2],0.22767829327708025
-48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],1.585026652029182
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],1.585026652029182
48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,2.109020403010311
48413966,C1(=NC(=NC(=N1)N)N)N,-0.7656685547590141
48413968,C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl,3.5128616245228135
@@ -303,7 +303,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414002,CC(C)(C(=O)OC)OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl,1.8041003475907664
48414004,CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C,1.8632794328435933
48414005,CN(C1=CC=C(C=C1)N=O)N=O,2.1040252676409352
-48414012,CN(C(=N[N+](=O)[O-])N)N=O,2.2628073572952627
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,2.2628073572952627
48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],0.49894073778224846
48414014,CC1CN(C(=O)N1)N=CC2=CC=C(O2)[N+](=O)[O-],1.6497519816658373
48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,2.616184634019569
@@ -355,7 +355,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414124,C1=C(OC(=C1)[N+](=O)[O-])C2=CSC(=N2)NC=O,1.749579997691106
48414125,CC(=O)NC1=NC(=NC(=N1)C2=CC=C(O2)[N+](=O)[O-])NC(=O)C,1.337242168318426
48414126,CCC=C(CC)[N+](=O)[O-],1.1739251972991736
-48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],1.3615107430453628
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],1.3615107430453628
48414133,COC1=CC=CC=C1[N+](=O)[O-],0.9913998282380825
48414135,C1=CC=C(C=C1)[N+](=O)[O-],0.6840296545430823
48414137,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],-0.23552844690754893
@@ -459,7 +459,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414304,CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2.Cl,2.494850021680094
48414305,CN(C)N=NC1=CC=CC=C1,1.8096683018297086
48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,-0.6608654780038692
-48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,0.9281179926938746
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,0.9281179926938746
48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,-0.5751878449276611
48414318,C1=CC=C(C(=C1)N)N.Cl.Cl,-0.1367205671564068
48414323,C1C(O1)COC2=CC=CC=C2,0.5331323796458906
@@ -477,23 +477,23 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414373,CC(C)NC(=O)C1=CC=C(C=C1)CNNC.Cl,2.8664610916297826
48414378,C1COS(=O)(=O)C1,1.5030703519267852
48414380,C1COC1=O,1.692503962086787
-48414386,CCCN(C(=N[N+](=O)[O-])N)N=O,2.1260984021355385
+48414386,CCCN(C(=N)N[N+](=O)[O-])N=O,2.1260984021355385
48414387,CCCN(C(=O)N)N=O,1.5421181032660076
48414391,CC1CO1,-0.10720996964786837
48414393,CCCC1=CC(=O)NC(=S)N1,1.0942041196321315
-48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],-1.6074550232146685
+48414397,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+],-1.6074550232146685
48414398,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,-0.42324587393680785
48414400,C1=CC=NC=C1,0.07007043991541213
48414401,CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2.C(=CC(=O)O)C(=O)O,0.1567672219019906
48414403,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,1.4762535331884354
48414407,C1=CC(=CC=C1NO)N=O,0.11520463605101904
-48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NN=C5C(=O)C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+],2.329754146925876
-48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],-0.5809249756756193
-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+],0.06348625752110672
-48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2],0.785156151952302
-48414416,CC1=CC(=C(C=C1C)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],-0.021189299069938092
-48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+],-0.38560627359831223
-48414419,CC1=CC(=C(C=C1NN=C2C=C(C3=CC=CC=C3C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],-1.2278867046136734
+48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],2.329754146925876
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],-0.5809249756756193
+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+],0.06348625752110672
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],0.785156151952302
+48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],-0.021189299069938092
+48414417,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+],-0.38560627359831223
+48414419,CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+],-1.2278867046136734
48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,3.2984320149440727
48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,0.4190750243243807
48414427,CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C,2.6108339156354674
@@ -502,11 +502,11 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414439,C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.[Na+],-1.0170333392987803
48414440,C=CCC1=CC2=C(C=C1)OCO2,-0.43456890403419873
48414441,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,0.7772835288524167
-48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,-0.6009728956867483
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,-0.6009728956867483
48414450,S=[Se],1.142064735280571
48414451,CC=C1CC(C(C(=O)OCC2=CCN(CCC(C2=O)OC1=O)C)(C)O)C,2.332547047110046
48414453,C1OC2=C(O1)C=C(C=C2)O,-0.989894563718773
-48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,3.3288271572849166
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,3.3288271572849166
48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,2.4400933749638876
48414471,C=CC1=CC=CC=C1,0.6497519816658371
48414473,C1C(O1)C2=CC=CC=C2,0.33629907461035186
@@ -555,7 +555,7 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414601,C(CCl)OP(=O)(OCCCl)OCCCl,0.5171264163912462
48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,2.260427655549908
48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,0.9665762445130504
-48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,2.673664139071249
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,2.673664139071249
48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,1.586700235918748
48414616,C1=CNC(=O)NC1=O,-0.7774268223893114
48414619,CCOC(=O)N,0.3334820194451191
@@ -568,6 +568,6 @@ SID,SMILES,-log10(Carcinogenicity-Rat_(TD50) [mmol/kg-bw/day])
48414639,CC1=CC(=CC=C1)C,-1.4668676203541096
48414639,CC1=CC(=CC=C1)C,-1.4668676203541096
48414642,CC1=CC(=C(C=C1)C)N.Cl,0.015922966097169238
-48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,-0.14921911265537988
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,-0.14921911265537988
48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],0.8761483590329142
48414658,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],0.03385826726096737
diff --git a/data/Carcinogenicity-Rat_(TD50).json b/data/Carcinogenicity-Rat_(TD50).json
index 482eb2f..79692af 100644
--- a/data/Carcinogenicity-Rat_(TD50).json
+++ b/data/Carcinogenicity-Rat_(TD50).json
@@ -1 +1 @@
-{"species":"Rat (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 5324279/ SMILES CC=NO, because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 34209/ SMILES CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 34210/ SMILES CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 12035/ SMILES CC(=O)NC(CS)C(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 62477/ SMILES CCOC(C=C)OCC, because PubChem activity is ''.","Ignoring CID 9577004/ SMILES C=CC=NO, because PubChem activity is ''.","Ignoring CID 6581/ SMILES C=CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284337/ SMILES CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)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)C)N)C)C(C)C)C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 30951/ SMILES C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 24860538/ SMILES C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23691965/ SMILES CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 62452/ SMILES CCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 204/ SMILES C1(C(=O)NC(=O)N1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 7858/ SMILES C=CCO, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 7838/ SMILES C=CCOCC1CO1, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 28207/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)N, because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 84048/ SMILES C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2], because PubChem activity is ''.","Ignoring CID 564/ SMILES C(CCC(=O)O)CCN, because PubChem activity is ''.","Ignoring CID 93296/ SMILES C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284342/ SMILES C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+], because PubChem activity is ''.","Ignoring CID 2164/ SMILES CCC1(C(=O)NC(=O)NC1=O)CCC(C)C, because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 637563/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6115/ SMILES C1=CC=C(C=C1)N, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 154914/ SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 38037/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 63103/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 38018/ SMILES C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23677060/ SMILES O[As](=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 23424000/ SMILES C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 134601/ SMILES COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 119274/ SMILES CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 174174/ SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 65114/ SMILES C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 2265/ SMILES CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5324279', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '34209', all entries are ignored.","Could not retrieve SMILES for CID '34210', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '12035', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '62477', all entries are ignored.","Could not retrieve SMILES for CID '9577004', all entries are ignored.","Could not retrieve SMILES for CID '6581', all entries are ignored.","Could not retrieve SMILES for CID '5284337', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30951', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '24860538', all entries are ignored.","Could not retrieve SMILES for CID '23691965', all entries are ignored.","Could not retrieve SMILES for CID '62452', all entries are ignored.","Could not retrieve SMILES for CID '204', all entries are ignored.","Could not retrieve SMILES for CID '7858', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '7838', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '28207', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '84048', all entries are ignored.","Could not retrieve SMILES for CID '564', all entries are ignored.","Could not retrieve SMILES for CID '93296', all entries are ignored.","Could not retrieve SMILES for CID '5284342', all entries are ignored.","Could not retrieve SMILES for CID '2164', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '637563', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '6115', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '154914', all entries are ignored.","Could not retrieve SMILES for CID '38037', all entries are ignored.","Could not retrieve SMILES for CID '63103', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '38018', all entries are ignored.","Could not retrieve SMILES for CID '23677060', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '23424000', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '134601', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '119274', all entries are ignored.","Could not retrieve SMILES for CID '174174', all entries are ignored.","Could not retrieve SMILES for CID '65114', all entries are ignored.","Could not retrieve SMILES for CID '2265', all entries are ignored.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 33557/ SMILES [N-]=[N+]=[N-].[Na+], because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 6211/ SMILES C1C(=O)NC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 6109982/ SMILES C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 240/ SMILES C1=CC=C(C=C1)C=O, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 243/ SMILES C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Ignoring CID 8785/ SMILES CC(=O)OCC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 7503/ SMILES C1=CC=C(C=C1)CCl, because PubChem activity is ''.","Ignoring CID 8425/ SMILES C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 2346/ SMILES C1=CC=C(C=C1)CN=C=S, because PubChem activity is ''.","Ignoring CID 18170/ SMILES C1=CC=C(C=C1)CSC#N, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5284347/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2N.Cl, because PubChem activity is ''.","Ignoring CID 16682746/ SMILES CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC, because PubChem activity is ''.","Ignoring CID 7944/ SMILES CC(CCl)OC(C)CCl, because PubChem activity is ''.","Ignoring CID 5382/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl, because PubChem activity is ''.","Ignoring CID 42648/ SMILES C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8086/ SMILES CC(CNCC(C)O)O, because PubChem activity is ''.","Ignoring CID 6328152/ SMILES O=[Bi].Cl, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 5359750/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 5284351/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 8133/ SMILES CCCCOCCO, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6929/ SMILES CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO, because PubChem activity is ''.","Ignoring CID 17004/ SMILES CC1=CC(=C(C=C1)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 9570281/ SMILES CCCCN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 31404/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 12902/ SMILES CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 7393/ SMILES CC(C)(C)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284356/ SMILES O.[Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 6116/ SMILES CC(=O)[O-].CC(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 5284359/ SMILES [Cl-].[Cl-].[Ca+2], because PubChem activity is ''.","Ignoring CID 13144/ SMILES CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2], because PubChem activity is ''.","Ignoring CID 5284360/ SMILES CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2540/ SMILES CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 8480/ SMILES C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '33557', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '6211', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '6109982', all entries are ignored.","Could not retrieve SMILES for CID '240', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '243', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Could not retrieve SMILES for CID '8785', all entries are ignored.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '7503', all entries are ignored.","Could not retrieve SMILES for CID '8425', all entries are ignored.","Could not retrieve SMILES for CID '2346', all entries are ignored.","Could not retrieve SMILES for CID '18170', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5284347', all entries are ignored.","Could not retrieve SMILES for CID '16682746', all entries are ignored.","Could not retrieve SMILES for CID '7944', all entries are ignored.","Could not retrieve SMILES for CID '5382', all entries are ignored.","Could not retrieve SMILES for CID '42648', all entries are ignored.","Could not retrieve SMILES for CID '8086', all entries are ignored.","Could not retrieve SMILES for CID '6328152', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '5359750', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '5284351', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8133', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6929', all entries are ignored.","Could not retrieve SMILES for CID '17004', all entries are ignored.","Could not retrieve SMILES for CID '9570281', all entries are ignored.","Could not retrieve SMILES for CID '31404', all entries are ignored.","Could not retrieve SMILES for CID '12902', all entries are ignored.","Could not retrieve SMILES for CID '7393', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '5284356', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '6116', all entries are ignored.","Could not retrieve SMILES for CID '5284359', all entries are ignored.","Could not retrieve SMILES for CID '13144', all entries are ignored.","Could not retrieve SMILES for CID '5284360', all entries are ignored.","Could not retrieve SMILES for CID '2540', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '8480', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Ignoring CID 2662/ SMILES CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 83927/ SMILES CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 2707/ SMILES C(C(Cl)(Cl)Cl)(O)O, because PubChem activity is ''.","Ignoring CID 8630/ SMILES C1=C(C=C(C(=C1N)Cl)C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 5959/ SMILES C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 24860539/ SMILES C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284362/ SMILES CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 6945/ SMILES C1=CC=C(C(=C1)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 7474/ SMILES C1=CC(=CC=C1[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 7260/ SMILES CC1=C(C=C(C=C1)Cl)N, because PubChem activity is ''.","Ignoring CID 18487/ SMILES CC1=C(C=CC(=C1)Cl)N.Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 10522/ SMILES CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 31296/ SMILES C(Cl)(Br)Br, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6337/ SMILES CCCl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 119175/ SMILES CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C, because PubChem activity is ''.","Ignoring CID 16685/ SMILES C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 17822/ SMILES C(C(F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 517277/ SMILES O=[Cr]O[Cr]=O, because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 311/ SMILES C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 71697/ SMILES CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 16307/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 220401/ SMILES CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 10005/ SMILES C(#N)N=C(N)N, because PubChem activity is ''.","Ignoring CID 23665706/ SMILES C1CCC(CC1)NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 25051/ SMILES C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2662', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '83927', all entries are ignored.","Could not retrieve SMILES for CID '2707', all entries are ignored.","Could not retrieve SMILES for CID '8630', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5959', all entries are ignored.","Could not retrieve SMILES for CID '24860539', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '5284362', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '6945', all entries are ignored.","Could not retrieve SMILES for CID '7474', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '7260', all entries are ignored.","Could not retrieve SMILES for CID '18487', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '10522', all entries are ignored.","Could not retrieve SMILES for CID '31296', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '6337', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '119175', all entries are ignored.","Could not retrieve SMILES for CID '16685', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '17822', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '517277', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '311', all entries are ignored.","Could not retrieve SMILES for CID '71697', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '16307', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '220401', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '10005', all entries are ignored.","Could not retrieve SMILES for CID '23665706', all entries are ignored.","Could not retrieve SMILES for CID '25051', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 60960/ SMILES C(C(C(=O)O)N)S.Cl, because PubChem activity is ''.","Ignoring CID 6294/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3035/ SMILES C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 189821/ SMILES CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 8550/ SMILES COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 5743/ SMILES CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 8715/ SMILES C1=CC(=C(C=C1N)N)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 3036234/ SMILES CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl, because PubChem activity is ''.","Ignoring CID 154903/ SMILES C1=CC2=C(C=C(C=C2N=C1)Br)Br, because PubChem activity is ''.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 11860/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)N, because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6564/ SMILES CC(CCl)Cl, because PubChem activity is ''.","Ignoring CID 8268/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 969491/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 11254/ SMILES C1C(O1)C2CO2, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC(=CC=C1)C, because PubChem activity is ''.","Ignoring CID 2730/ SMILES CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16768/ SMILES CCC(CC)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 12051/ SMILES CCN(CC)C=O, because PubChem activity is ''.","Ignoring CID 5271566/ SMILES CCOC(=O)C=CC(=O)OCC, because PubChem activity is ''.","Ignoring CID 3009/ SMILES C(CC(C(F)F)(C(=O)O)N)CN, because PubChem activity is ''.","Ignoring CID 99681/ SMILES C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N, because PubChem activity is ''.","Ignoring CID 5283748/ SMILES CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 636407/ SMILES CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 3081/ SMILES CC1(C(=O)NC(=O)O1)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '60960', all entries are ignored.","Could not retrieve SMILES for CID '6294', all entries are ignored.","Could not retrieve SMILES for CID '3035', all entries are ignored.","Could not retrieve SMILES for CID '189821', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '8550', all entries are ignored.","Could not retrieve SMILES for CID '5743', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '8715', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Could not retrieve SMILES for CID '3036234', all entries are ignored.","Could not retrieve SMILES for CID '154903', all entries are ignored.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '11860', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '6564', all entries are ignored.","Could not retrieve SMILES for CID '8268', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '969491', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '11254', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '2730', all entries are ignored.","Could not retrieve SMILES for CID '16768', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '12051', all entries are ignored.","Could not retrieve SMILES for CID '5271566', all entries are ignored.","Could not retrieve SMILES for CID '3009', all entries are ignored.","Could not retrieve SMILES for CID '99681', all entries are ignored.","Could not retrieve SMILES for CID '5283748', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '636407', all entries are ignored.","Could not retrieve SMILES for CID '3081', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Ignoring CID 164788/ SMILES COC1=CC(=C2C3=C(CCC3)C(=O)OC2=C1)OC, because PubChem activity is ''.","Ignoring CID 4180030/ SMILES COC1=CC(=C2C(=C1)OC(=O)C3=C2C(=O)CC3)OC, because PubChem activity is ''.","Ignoring CID 135957/ SMILES COC1=CC(=C2C3=C(C(=O)CC3)C(=O)OC2=C1)OC, because PubChem activity is ''.","Ignoring CID 25815/ SMILES CC(=O)NCCSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 77459/ SMILES CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6896/ SMILES CC1=C(C(=CC=C1)C)N, because PubChem activity is ''.","Ignoring CID 90509/ SMILES CC1(C(=O)NC(=O)NC1=O)C, because PubChem activity is ''.","Ignoring CID 15433/ SMILES CCCCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5976/ SMILES CN(C)N, because PubChem activity is ''.","Ignoring CID 2723631/ SMILES CNC(=S)NC, because PubChem activity is ''.","Ignoring CID 147300/ SMILES CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7549/ SMILES C1N2CN(CN1CN(C2)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1775/ SMILES C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5101732/ SMILES CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-], because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 522325/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 20819/ SMILES C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 2777982/ SMILES C(=S)(C(=S)N)N, because PubChem activity is ''.","Ignoring CID 5284391/ SMILES CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 836/ SMILES C1=CC(=C(C=C1CC(C(=O)O)N)O)O, because PubChem activity is ''.","Ignoring CID 65340/ SMILES C1=CC(=C(C=C1CCN)O)O.Cl, because PubChem activity is ''.","Ignoring CID 38668/ SMILES C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 5281855/ SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O, because PubChem activity is ''.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].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)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 31586/ SMILES 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, because PubChem activity is ''.","Ignoring CID 2761171/ SMILES CCC1=NC=CC(=C1)C(=S)N, because PubChem activity is ''.","Ignoring CID 3293/ SMILES CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C, because PubChem activity is ''.","Ignoring CID 92185/ SMILES CCSCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6501/ SMILES CCOC(=O)C1C(O1)(C)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 150736/ SMILES CCOC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7833/ SMILES C1CC2C(O2)CC1C3CO3, because PubChem activity is ''.","Ignoring CID 7720/ SMILES CCCCC(CC)CO, because PubChem activity is ''.","Ignoring CID 7641/ SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, because PubChem activity is ''.","Could not retrieve SMILES for CID '164788', all entries are ignored.","Could not retrieve SMILES for CID '4180030', all entries are ignored.","Could not retrieve SMILES for CID '135957', all entries are ignored.","Could not retrieve SMILES for CID '25815', all entries are ignored.","Could not retrieve SMILES for CID '77459', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '6896', all entries are ignored.","Could not retrieve SMILES for CID '90509', all entries are ignored.","Could not retrieve SMILES for CID '15433', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5976', all entries are ignored.","Could not retrieve SMILES for CID '2723631', all entries are ignored.","Could not retrieve SMILES for CID '147300', all entries are ignored.","Could not retrieve SMILES for CID '7549', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '1775', all entries are ignored.","Could not retrieve SMILES for CID '5101732', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '522325', all entries are ignored.","Could not retrieve SMILES for CID '20819', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '2777982', all entries are ignored.","Could not retrieve SMILES for CID '5284391', all entries are ignored.","Could not retrieve SMILES for CID '836', all entries are ignored.","Could not retrieve SMILES for CID '65340', all entries are ignored.","Could not retrieve SMILES for CID '38668', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '5281855', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '31586', all entries are ignored.","Could not retrieve SMILES for CID '2761171', all entries are ignored.","Could not retrieve SMILES for CID '3293', all entries are ignored.","Could not retrieve SMILES for CID '92185', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '6501', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '150736', all entries are ignored.","Could not retrieve SMILES for CID '7833', all entries are ignored.","Could not retrieve SMILES for CID '7720', all entries are ignored.","Could not retrieve SMILES for CID '7641', all entries are ignored.","Ignoring CID 72060/ SMILES CCC(C1=CC=CC=C1)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 59694/ SMILES C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 166033/ SMILES [Cl-].[Cl-].[Cl-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 3385/ SMILES C1=C(C(=O)NC(=O)N1)F, because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 35961/ SMILES C1=COC(=C1)C2=CSC(=N2)NNC=O, because PubChem activity is ''.","Ignoring CID 2775486/ SMILES C(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 9570107/ SMILES C1=COC(=C1)C=NNC(=O)N, because PubChem activity is ''.","Ignoring CID 3440/ SMILES C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5284397/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO, because PubChem activity is ''.","Ignoring CID 370/ SMILES C1=C(C=C(C(=C1O)O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 37147/ SMILES CC(C)(CCCCCCC(C)(C)CO)CO, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7290/ SMILES C(C(CCl)O)O, because PubChem activity is ''.","Ignoring CID 13002/ SMILES C1C(O1)C=O, because PubChem activity is ''.","Ignoring CID 10114/ SMILES CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3589/ SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14276/ SMILES C1CCCNCCC1, because PubChem activity is ''.","Ignoring CID 8127/ SMILES CCCCCCCN, because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Ignoring CID 12332/ SMILES CCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 8058/ SMILES CCCCCC, because PubChem activity is ''.","Ignoring CID 119193/ SMILES CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C, because PubChem activity is ''.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 66091/ SMILES C1=C(NC=N1)CC(C(=O)O)N.Cl, because PubChem activity is ''.","Ignoring CID 98613/ SMILES C1=CC=C(C=C1)C2=CSC(=N2)NN, because PubChem activity is ''.","Ignoring CID 313/ SMILES Cl, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5754/ SMILES CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O, because PubChem activity is ''.","Ignoring CID 3014728/ SMILES CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 20376/ SMILES C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 3672/ SMILES CC(C)CC1=CC=C(C=C1)C(C)C(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '72060', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '59694', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '166033', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '3385', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '35961', all entries are ignored.","Could not retrieve SMILES for CID '2775486', all entries are ignored.","Could not retrieve SMILES for CID '9570107', all entries are ignored.","Could not retrieve SMILES for CID '3440', all entries are ignored.","Could not retrieve SMILES for CID '5284397', all entries are ignored.","Could not retrieve SMILES for CID '370', all entries are ignored.","Could not retrieve SMILES for CID '37147', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '7290', all entries are ignored.","Could not retrieve SMILES for CID '13002', all entries are ignored.","Could not retrieve SMILES for CID '10114', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3589', all entries are ignored.","Could not retrieve SMILES for CID '14276', all entries are ignored.","Could not retrieve SMILES for CID '8127', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Could not retrieve SMILES for CID '12332', all entries are ignored.","Could not retrieve SMILES for CID '8058', all entries are ignored.","Could not retrieve SMILES for CID '119193', all entries are ignored.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '66091', all entries are ignored.","Could not retrieve SMILES for CID '98613', all entries are ignored.","Could not retrieve SMILES for CID '313', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '5754', all entries are ignored.","Could not retrieve SMILES for CID '3014728', all entries are ignored.","Could not retrieve SMILES for CID '20376', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '3672', all entries are ignored.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 23681167/ SMILES C(C(=O)O)NCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3727/ SMILES C(C(=O)N)I, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 5284403/ SMILES CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5282435/ SMILES C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 9570205/ SMILES CC(C)CN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 6321424/ SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C, because PubChem activity is ''.","Ignoring CID 5284579/ SMILES CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O, because PubChem activity is ''.","Ignoring CID 5280863/ SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O, because PubChem activity is ''.","Ignoring CID 36400/ SMILES C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3825/ SMILES CC(C1=CC=CC(=C1)C(=O)C2=CC=CC=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 30667/ SMILES CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 39562/ SMILES C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O, because PubChem activity is ''.","Ignoring CID 54690031/ SMILES CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 53232/ SMILES CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C, because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 3033867/ SMILES C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54677470/ SMILES CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 6222/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O, because PubChem activity is ''.","Ignoring CID 23662354/ SMILES C(CS(=O)(=O)[O-])S.[Na+], because PubChem activity is ''.","Ignoring CID 667490/ SMILES C1=NC2=C(N1)C(=S)N=CN2, because PubChem activity is ''.","Ignoring CID 409301/ SMILES C[Hg]Cl, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 21563/ SMILES CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 10306/ SMILES CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 80519/ SMILES COC(=O)NN, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5284420/ SMILES CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO, because PubChem activity is ''.","Ignoring CID 5284421/ SMILES CCCCCC=CCC=CCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '23681167', all entries are ignored.","Could not retrieve SMILES for CID '3727', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '5284403', all entries are ignored.","Could not retrieve SMILES for CID '5282435', all entries are ignored.","Could not retrieve SMILES for CID '9570205', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '6321424', all entries are ignored.","Could not retrieve SMILES for CID '5284579', all entries are ignored.","Could not retrieve SMILES for CID '5280863', all entries are ignored.","Could not retrieve SMILES for CID '36400', all entries are ignored.","Could not retrieve SMILES for CID '3825', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30667', all entries are ignored.","Could not retrieve SMILES for CID '39562', all entries are ignored.","Could not retrieve SMILES for CID '54690031', all entries are ignored.","Could not retrieve SMILES for CID '53232', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '3033867', all entries are ignored.","Could not retrieve SMILES for CID '54677470', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '6222', all entries are ignored.","Could not retrieve SMILES for CID '23662354', all entries are ignored.","Could not retrieve SMILES for CID '667490', all entries are ignored.","Could not retrieve SMILES for CID '409301', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '21563', all entries are ignored.","Could not retrieve SMILES for CID '10306', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '80519', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Could not retrieve SMILES for CID '5284420', all entries are ignored.","Could not retrieve SMILES for CID '5284421', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Ignoring CID 13387/ SMILES CN1CCCC1=O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 156320/ SMILES CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl, because PubChem activity is ''.","Ignoring CID 5284426/ SMILES C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 8398/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 10111/ SMILES CN=C(N)N, because PubChem activity is ''.","Ignoring CID 11361/ SMILES CN1C=NC2=C1C(=O)N=C(N2)N, because PubChem activity is ''.","Ignoring CID 7253/ SMILES CC1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 13543/ SMILES C=CC(=O)NCO, because PubChem activity is ''.","Ignoring CID 9280/ SMILES COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 7059/ SMILES CC1=CC2=C(C=C1)N=CC=C2, because PubChem activity is ''.","Ignoring CID 11910/ SMILES CC1=CC=CC2=C1N=CC=C2, because PubChem activity is ''.","Ignoring CID 22047/ SMILES CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 14802/ SMILES O=[Mo](=O)=O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23672344/ SMILES C(C(C(=O)[O-])N)C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 23690498/ SMILES C(CC(=O)[O-])C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 2478/ SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 935/ SMILES [Ni], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 89594/ SMILES CN1CCCC1C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 24268/ SMILES [N+](=O)([O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 15685/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9566269/ SMILES C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N, because PubChem activity is ''.","Ignoring CID 7097/ SMILES CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C, because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 4338370/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7444/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 7195/ SMILES C1=CC2=C(C=C1[N+](=O)[O-])NC=N2, because PubChem activity is ''.","Ignoring CID 12302/ SMILES CCCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6587/ SMILES CC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 3032552/ SMILES N(=O)[O], because PubChem activity is ''.","Could not retrieve SMILES for CID '13387', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '156320', all entries are ignored.","Could not retrieve SMILES for CID '5284426', all entries are ignored.","Could not retrieve SMILES for CID '8398', all entries are ignored.","Could not retrieve SMILES for CID '10111', all entries are ignored.","Could not retrieve SMILES for CID '11361', all entries are ignored.","Could not retrieve SMILES for CID '7253', all entries are ignored.","Could not retrieve SMILES for CID '13543', all entries are ignored.","Could not retrieve SMILES for CID '9280', all entries are ignored.","Could not retrieve SMILES for CID '7059', all entries are ignored.","Could not retrieve SMILES for CID '11910', all entries are ignored.","Could not retrieve SMILES for CID '22047', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '14802', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23672344', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '23690498', all entries are ignored.","Could not retrieve SMILES for CID '2478', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '935', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '89594', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24268', all entries are ignored.","Could not retrieve SMILES for CID '15685', all entries are ignored.","Could not retrieve SMILES for CID '9566269', all entries are ignored.","Could not retrieve SMILES for CID '7097', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '4338370', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7444', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '7195', all entries are ignored.","Could not retrieve SMILES for CID '12302', all entries are ignored.","Could not retrieve SMILES for CID '6587', all entries are ignored.","Could not retrieve SMILES for CID '3032552', all entries are ignored.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7903/ SMILES CCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 398/ SMILES CC(C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 11945/ SMILES C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1, because PubChem activity is ''.","Ignoring CID 124937/ SMILES CC1CN(C(=O)NC1=O)N=O, because PubChem activity is ''.","Ignoring CID 107887/ SMILES C1COC(CN1N=O)O, because PubChem activity is ''.","Ignoring CID 13671/ SMILES CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 88617/ SMILES CC1=CC(N(C2=CC=CC=C12)N=O)(C)C, because PubChem activity is ''.","Ignoring CID 12267/ SMILES C(C(F)(F)F)N(CC(F)(F)F)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 130741/ SMILES C1N(CSCS1)N=O, because PubChem activity is ''.","Ignoring CID 62103/ SMILES COC(=O)C1=CCCN(C1)N=O, because PubChem activity is ''.","Ignoring CID 61873/ SMILES C1C(CN(C1C(=O)O)N=O)O, because PubChem activity is ''.","Ignoring CID 32784/ SMILES C(C(=O)O)N(CC(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 125780/ SMILES CN(C1=CN=CC=C1)N=O, because PubChem activity is ''.","Ignoring CID 146271/ SMILES CN(C1=CC=NC=C1)N=O, because PubChem activity is ''.","Ignoring CID 20614/ SMILES C1CCN(C(C1)C(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 10419304/ SMILES C1CC(N(C1)N=O)C(=O)O, because PubChem activity is ''.","Ignoring CID 64961/ SMILES C1=CC=C2C(=C1)C3=C(N2)C=NC=C3, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23665730/ SMILES CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 47318/ SMILES CC1=C(SSC1=S)C2=NC=CN=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '7903', all entries are ignored.","Could not retrieve SMILES for CID '398', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '11945', all entries are ignored.","Could not retrieve SMILES for CID '124937', all entries are ignored.","Could not retrieve SMILES for CID '107887', all entries are ignored.","Could not retrieve SMILES for CID '13671', all entries are ignored.","Could not retrieve SMILES for CID '88617', all entries are ignored.","Could not retrieve SMILES for CID '12267', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '130741', all entries are ignored.","Could not retrieve SMILES for CID '62103', all entries are ignored.","Could not retrieve SMILES for CID '61873', all entries are ignored.","Could not retrieve SMILES for CID '32784', all entries are ignored.","Could not retrieve SMILES for CID '125780', all entries are ignored.","Could not retrieve SMILES for CID '146271', all entries are ignored.","Could not retrieve SMILES for CID '20614', all entries are ignored.","Could not retrieve SMILES for CID '10419304', all entries are ignored.","Could not retrieve SMILES for CID '64961', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '23665730', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '47318', all entries are ignored.","Ignoring CID 9566064/ SMILES C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23683036/ SMILES C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 132303/ SMILES CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4616/ SMILES C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O, because PubChem activity is ''.","Ignoring CID 135720/ SMILES CC(=O)CN(C(=O)NCCCl)N=O, because PubChem activity is ''.","Ignoring CID 119557/ SMILES CC(=O)CN(C(=O)N)N=O, because PubChem activity is ''.","Ignoring CID 160188/ SMILES C=CC(=O)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 24823/ SMILES [O-][O+]=O, because PubChem activity is ''.","Ignoring CID 119153/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 4696/ SMILES C1C=C2C(=CC(=O)O2)C(O1)O, because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 6419/ SMILES C(C(Cl)(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6720/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9570282/ SMILES CCCCCN(C(=N[N+](=O)[O-])N)N=O, because PubChem activity is ''.","Ignoring CID 5284439/ SMILES C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 16741/ SMILES C1=CC=C(C=C1)CCN=C=S, because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 4763/ SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 7814/ SMILES C1=CC(=CC=C1N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 5284444/ SMILES COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 114757/ SMILES C1=CC=C(C=C1)CCCCCCN=C=S, because PubChem activity is ''.","Ignoring CID 75815/ SMILES C1=CC=C(C=C1)CCCN=C=S, because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 24404/ SMILES P, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 5910/ SMILES CCC1C(COC1=O)CC2=CN=CN2C, because PubChem activity is ''.","Ignoring CID 5284447/ SMILES CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O, because PubChem activity is ''.","Ignoring CID 4837/ SMILES C1CNCCN1, because PubChem activity is ''.","Ignoring CID 8082/ SMILES C1CCNCC1, because PubChem activity is ''.","Ignoring CID 8442/ SMILES CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 54676228/ SMILES CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 158629/ SMILES C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4873/ SMILES [Cl-].[K+], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 11979774/ SMILES C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 4891/ SMILES C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2, because PubChem activity is ''.","Ignoring CID 23676225/ SMILES CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+], because PubChem activity is ''.","Ignoring CID 4909/ SMILES CCC1(C(=O)NCNC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4911/ SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '9566064', all entries are ignored.","Could not retrieve SMILES for CID '23683036', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '132303', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4616', all entries are ignored.","Could not retrieve SMILES for CID '135720', all entries are ignored.","Could not retrieve SMILES for CID '119557', all entries are ignored.","Could not retrieve SMILES for CID '160188', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '24823', all entries are ignored.","Could not retrieve SMILES for CID '119153', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '4696', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '6419', all entries are ignored.","Could not retrieve SMILES for CID '6720', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '9570282', all entries are ignored.","Could not retrieve SMILES for CID '5284439', all entries are ignored.","Could not retrieve SMILES for CID '16741', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '4763', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '7814', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '5284444', all entries are ignored.","Could not retrieve SMILES for CID '114757', all entries are ignored.","Could not retrieve SMILES for CID '75815', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '24404', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '5910', all entries are ignored.","Could not retrieve SMILES for CID '5284447', all entries are ignored.","Could not retrieve SMILES for CID '4837', all entries are ignored.","Could not retrieve SMILES for CID '8082', all entries are ignored.","Could not retrieve SMILES for CID '8442', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '54676228', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '158629', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4873', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '11979774', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '4891', all entries are ignored.","Could not retrieve SMILES for CID '23676225', all entries are ignored.","Could not retrieve SMILES for CID '4909', all entries are ignored.","Could not retrieve SMILES for CID '4911', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 1030/ SMILES CC(CO)O, because PubChem activity is ''.","Ignoring CID 92629/ SMILES CC(COC(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 251643/ SMILES CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO, because PubChem activity is ''.","Ignoring CID 72/ SMILES C1=CC(=C(C=C1C(=O)O)O)O, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284452/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 5359894/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 6508074/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 23690499/ SMILES C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62500/ SMILES CCN(CC)C1=C(C=C2C(=C1)OC3=CC(=[N+](CC)CC)C(=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl, because PubChem activity is ''.","Ignoring CID 5458213/ SMILES 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, because PubChem activity is ''.","Ignoring CID 33474/ SMILES CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 12447/ SMILES CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5284453/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5280805/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 62610/ SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 9875143/ SMILES CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 16133893/ SMILES [O-]P(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 442089/ SMILES CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 5472495/ SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O, because PubChem activity is ''.","Ignoring CID 5362/ SMILES CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O, because PubChem activity is ''.","Ignoring CID 11289/ SMILES COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 1123/ SMILES C(CS(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '1030', all entries are ignored.","Could not retrieve SMILES for CID '92629', all entries are ignored.","Could not retrieve SMILES for CID '251643', all entries are ignored.","Could not retrieve SMILES for CID '72', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5284452', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '5359894', all entries are ignored.","Could not retrieve SMILES for CID '6508074', all entries are ignored.","Could not retrieve SMILES for CID '23690499', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62500', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '5458213', all entries are ignored.","Could not retrieve SMILES for CID '33474', all entries are ignored.","Could not retrieve SMILES for CID '12447', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5284453', all entries are ignored.","Could not retrieve SMILES for CID '5280805', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '62610', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '9875143', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '16133893', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '442089', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '5472495', all entries are ignored.","Could not retrieve SMILES for CID '5362', all entries are ignored.","Could not retrieve SMILES for CID '11289', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '1123', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 12418/ SMILES C(C(Cl)(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6591/ SMILES C(C(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 149026/ SMILES C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 16078/ SMILES CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O, because PubChem activity is ''.","Ignoring CID 94312/ SMILES C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7066/ SMILES CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 27200/ SMILES CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 516871/ SMILES C(#N)[S-].[Na+], because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284468/ SMILES C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4], because PubChem activity is ''.","Ignoring CID 2116/ SMILES CC1=C(C(=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O, because PubChem activity is ''.","Ignoring CID 2117/ SMILES CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C, because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 522105/ SMILES CC1=CC(=CC=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 10891/ SMILES CC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 12148/ SMILES CC1=CC=C(C=C1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 3005572/ SMILES CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5546/ SMILES C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N, because PubChem activity is ''.","Ignoring CID 6428/ SMILES C(C(F)(Cl)Cl)(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6421/ SMILES C(=O)(C(Cl)(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 12471/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6574/ SMILES C(C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8607/ SMILES C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5853/ SMILES COP(=O)(C(C(Cl)(Cl)Cl)O)OC, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 7618/ SMILES C(CO)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8172/ SMILES C(COCCOCCO)O, because PubChem activity is ''.","Ignoring CID 5569/ SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 5576/ SMILES CC1(C(=O)N(C(=O)O1)C)C, because PubChem activity is ''.","Ignoring CID 2449/ SMILES CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C, because PubChem activity is ''.","Ignoring CID 10541/ SMILES COP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 7434/ SMILES C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6537/ SMILES CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 24730/ SMILES CC(CN(CC(C)O)CC(C)O)O, because PubChem activity is ''.","Ignoring CID 154874/ SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC, because PubChem activity is ''.","Ignoring CID 1148/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '12418', all entries are ignored.","Could not retrieve SMILES for CID '6591', all entries are ignored.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '149026', all entries are ignored.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '94312', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7066', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '27200', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '516871', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284468', all entries are ignored.","Could not retrieve SMILES for CID '2116', all entries are ignored.","Could not retrieve SMILES for CID '2117', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '522105', all entries are ignored.","Could not retrieve SMILES for CID '10891', all entries are ignored.","Could not retrieve SMILES for CID '12148', all entries are ignored.","Could not retrieve SMILES for CID '3005572', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '5546', all entries are ignored.","Could not retrieve SMILES for CID '6428', all entries are ignored.","Could not retrieve SMILES for CID '6421', all entries are ignored.","Could not retrieve SMILES for CID '12471', all entries are ignored.","Could not retrieve SMILES for CID '6574', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '8607', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '5853', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '7618', all entries are ignored.","Could not retrieve SMILES for CID '8172', all entries are ignored.","Could not retrieve SMILES for CID '5569', all entries are ignored.","Could not retrieve SMILES for CID '5576', all entries are ignored.","Could not retrieve SMILES for CID '2449', all entries are ignored.","Could not retrieve SMILES for CID '10541', all entries are ignored.","Could not retrieve SMILES for CID '7434', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6537', all entries are ignored.","Could not retrieve SMILES for CID '24730', all entries are ignored.","Could not retrieve SMILES for CID '154874', all entries are ignored.","Could not retrieve SMILES for CID '1148', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Ignoring CID 26052/ SMILES [O-][W](=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5639/ SMILES CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 241903/ SMILES CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC=CC(=C1)C=C, because PubChem activity is ''.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is ''.","Ignoring CID 6366/ SMILES C=C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6369/ SMILES C=C(F)F, because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 68554/ SMILES CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl, because PubChem activity is ''.","Ignoring CID 88898/ SMILES CC1=CC(=C(C=C1)N)C.Cl, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 31412/ SMILES C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O, because PubChem activity is ''.","Ignoring CID 5359657/ SMILES 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+], because PubChem activity is ''.","Ignoring CID 5359810/ SMILES C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 24860542/ SMILES CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5281576/ SMILES CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O, because PubChem activity is ''.","Ignoring CID 2724192/ SMILES CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2], because PubChem activity is ''.","Could not retrieve SMILES for CID '26052', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5639', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '241903', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '6366', all entries are ignored.","Could not retrieve SMILES for CID '6369', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '68554', all entries are ignored.","Could not retrieve SMILES for CID '88898', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '31412', all entries are ignored.","Could not retrieve SMILES for CID '5359657', all entries are ignored.","Could not retrieve SMILES for CID '5359810', all entries are ignored.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '24860542', all entries are ignored.","Could not retrieve SMILES for CID '5281576', all entries are ignored.","Could not retrieve SMILES for CID '2724192', all entries are ignored."]}
+{"species":"Rat (TD50)","endpoint":"Carcinogenicity","source":"https://pubchem.ncbi.nlm.nih.gov/bioassay/1208","unit":"mmol/kg-bw/day","qmrf":{"group":"QMRF 4.12. Carcinogenicity","name":"OECD 451 Carcinogenicity Studies"},"warnings":["Ignoring CID 5324279/ SMILES CC=NO, because PubChem activity is ''.","Ignoring CID 1989/ SMILES CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6342/ SMILES CC#N, because PubChem activity is ''.","Ignoring CID 34209/ SMILES CC(=O)NC1=CC=CC2=C1CC3=CC=CC=C32, because PubChem activity is ''.","Ignoring CID 34210/ SMILES CC(=O)NC1=CC=CC2=C1C3=CC=CC=C3C2, because PubChem activity is ''.","Ignoring CID 2018/ SMILES CC(=O)NC1=CC=C(C=C1)CC(=O)O, because PubChem activity is ''.","Ignoring CID 12035/ SMILES CC(=O)NC(CS)C(=O)O, because PubChem activity is ''.","Ignoring CID 7847/ SMILES C=CC=O, because PubChem activity is ''.","Ignoring CID 62477/ SMILES CCOC(C=C)OCC, because PubChem activity is ''.","Ignoring CID 9577004/ SMILES C=CC=NO, because PubChem activity is ''.","Ignoring CID 6581/ SMILES C=CC(=O)O, because PubChem activity is ''.","Ignoring CID 5284337/ SMILES CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)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)C)N)C)C(C)C)C)C, because PubChem activity is ''.","Ignoring CID 12364/ SMILES C(CCC(=O)N)CC(=O)N, because PubChem activity is ''.","Ignoring CID 14421/ SMILES COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1, because PubChem activity is ''.","Ignoring CID 30951/ SMILES C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 9570071/ SMILES CC(C)(C=NOC(=O)NC)SC, because PubChem activity is ''.","Ignoring CID 24860538/ SMILES C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23691965/ SMILES CCCCCCCCCCC(C)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 62452/ SMILES CCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 204/ SMILES C1(C(=O)NC(=O)N1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 7858/ SMILES C=CCO, because PubChem activity is ''.","Ignoring CID 7850/ SMILES C=CCCl, because PubChem activity is ''.","Ignoring CID 7838/ SMILES C=CCOCC1CO1, because PubChem activity is ''.","Ignoring CID 24856/ SMILES [O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+], because PubChem activity is ''.","Ignoring CID 28207/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)N, because PubChem activity is ''.","Ignoring CID 8588/ SMILES CCN1C2=C(C=C(C=C2)N)C3=CC=CC=C31, because PubChem activity is ''.","Ignoring CID 84048/ SMILES C1=CC=C(C=C1)C2C(=O)N=C(O2)N.[OH-].[OH-].[Mg+2], because PubChem activity is ''.","Ignoring CID 564/ SMILES C(CCC(=O)O)CCN, because PubChem activity is ''.","Ignoring CID 93296/ SMILES C1=CC(=CC=C1N)N(CCO)CCO.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5284342/ SMILES C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+], because PubChem activity is ''.","Ignoring CID 2164/ SMILES CCC1(C(=O)NC(=O)NC1=O)CCC(C)C, because PubChem activity is ''.","Ignoring CID 6055/ SMILES CC(CC1=CC=CC=C1)N.CC(CC1=CC=CC=C1)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 23565/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C.O.O.O, because PubChem activity is ''.","Ignoring CID 637563/ SMILES CC=CC1=CC=C(C=C1)OC, because PubChem activity is ''.","Ignoring CID 7541/ SMILES C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6115/ SMILES C1=CC=C(C=C1)N, because PubChem activity is ''.","Ignoring CID 2734956/ SMILES COC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 227/ SMILES C1=CC=C(C(=C1)C(=O)O)N, because PubChem activity is ''.","Ignoring CID 154914/ SMILES COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 38037/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 63103/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 40470/ SMILES C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 38018/ SMILES C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23677060/ SMILES O[As](=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 443495/ SMILES [O-][As]=O.[Na+], because PubChem activity is ''.","Ignoring CID 23424000/ SMILES C(C(C1C(=C(C(=O)O1)O)[O-])O)O.[Na+], because PubChem activity is ''.","Ignoring CID 54670067/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)O, because PubChem activity is ''.","Ignoring CID 134601/ SMILES COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N, because PubChem activity is ''.","Ignoring CID 2244/ SMILES CC(=O)OC1=CC=CC=C1C(=O)O, because PubChem activity is ''.","Ignoring CID 2247/ SMILES COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F, because PubChem activity is ''.","Ignoring CID 119274/ SMILES CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 174174/ SMILES CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 65114/ SMILES C1=NN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 2265/ SMILES CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5324279', all entries are ignored.","Could not retrieve SMILES for CID '1989', all entries are ignored.","Could not retrieve SMILES for CID '6342', all entries are ignored.","Could not retrieve SMILES for CID '34209', all entries are ignored.","Could not retrieve SMILES for CID '34210', all entries are ignored.","Could not retrieve SMILES for CID '2018', all entries are ignored.","Could not retrieve SMILES for CID '12035', all entries are ignored.","Could not retrieve SMILES for CID '7847', all entries are ignored.","Could not retrieve SMILES for CID '62477', all entries are ignored.","Could not retrieve SMILES for CID '9577004', all entries are ignored.","Could not retrieve SMILES for CID '6581', all entries are ignored.","Could not retrieve SMILES for CID '5284337', all entries are ignored.","Could not retrieve SMILES for CID '12364', all entries are ignored.","Could not retrieve SMILES for CID '14421', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30951', all entries are ignored.","Could not retrieve SMILES for CID '9570071', all entries are ignored.","Could not retrieve SMILES for CID '24860538', all entries are ignored.","Could not retrieve SMILES for CID '23691965', all entries are ignored.","Could not retrieve SMILES for CID '62452', all entries are ignored.","Could not retrieve SMILES for CID '204', all entries are ignored.","Could not retrieve SMILES for CID '7858', all entries are ignored.","Could not retrieve SMILES for CID '7850', all entries are ignored.","Could not retrieve SMILES for CID '7838', all entries are ignored.","Could not retrieve SMILES for CID '24856', all entries are ignored.","Could not retrieve SMILES for CID '28207', all entries are ignored.","Could not retrieve SMILES for CID '8588', all entries are ignored.","Could not retrieve SMILES for CID '84048', all entries are ignored.","Could not retrieve SMILES for CID '564', all entries are ignored.","Could not retrieve SMILES for CID '93296', all entries are ignored.","Could not retrieve SMILES for CID '5284342', all entries are ignored.","Could not retrieve SMILES for CID '2164', all entries are ignored.","Could not retrieve SMILES for CID '6055', all entries are ignored.","Could not retrieve SMILES for CID '23565', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '637563', all entries are ignored.","Could not retrieve SMILES for CID '7541', all entries are ignored.","Could not retrieve SMILES for CID '6115', all entries are ignored.","Could not retrieve SMILES for CID '2734956', all entries are ignored.","Could not retrieve SMILES for CID '227', all entries are ignored.","Could not retrieve SMILES for CID '154914', all entries are ignored.","Could not retrieve SMILES for CID '38037', all entries are ignored.","Could not retrieve SMILES for CID '63103', all entries are ignored.","Could not retrieve SMILES for CID '40470', all entries are ignored.","Could not retrieve SMILES for CID '38018', all entries are ignored.","Could not retrieve SMILES for CID '23677060', all entries are ignored.","Could not retrieve SMILES for CID '443495', all entries are ignored.","Could not retrieve SMILES for CID '23424000', all entries are ignored.","Could not retrieve SMILES for CID '54670067', all entries are ignored.","Could not retrieve SMILES for CID '134601', all entries are ignored.","Could not retrieve SMILES for CID '2244', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2247', all entries are ignored.","Could not retrieve SMILES for CID '119274', all entries are ignored.","Could not retrieve SMILES for CID '174174', all entries are ignored.","Could not retrieve SMILES for CID '65114', all entries are ignored.","Could not retrieve SMILES for CID '2265', all entries are ignored.","Ignoring CID 65948/ SMILES CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C, because PubChem activity is ''.","Ignoring CID 33557/ SMILES [N-]=[N+]=[N-].[Na+], because PubChem activity is ''.","Ignoring CID 2268/ SMILES COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1, because PubChem activity is ''.","Ignoring CID 6211/ SMILES C1C(=O)NC(=O)NC1=O, because PubChem activity is ''.","Ignoring CID 10980/ SMILES CC(=O)[O-].CC(=O)[O-].[Ba+2], because PubChem activity is ''.","Ignoring CID 5284346/ SMILES O.O.[Cl-].[Cl-].[Ba+2], because PubChem activity is ''.","Ignoring CID 127824/ SMILES C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 240/ SMILES C1=CC=C(C=C1)C=O, because PubChem activity is ''.","Ignoring CID 517055/ SMILES C1=CC=C(C=C1)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 7064/ SMILES C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N, because PubChem activity is ''.","Ignoring CID 243/ SMILES C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 8400/ SMILES C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 7220/ SMILES C1=CC2=NNN=C2C=C1, because PubChem activity is ''.","Ignoring CID 8785/ SMILES CC(=O)OCC1=CC=CC=C1, because PubChem activity is ''.","Ignoring CID 244/ SMILES C1=CC=C(C=C1)CO, because PubChem activity is ''.","Ignoring CID 7503/ SMILES C1=CC=C(C=C1)CCl, because PubChem activity is ''.","Ignoring CID 8425/ SMILES C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 2346/ SMILES C1=CC=C(C=C1)CN=C=S, because PubChem activity is ''.","Ignoring CID 18170/ SMILES C1=CC=C(C=C1)CSC#N, because PubChem activity is ''.","Ignoring CID 26077/ SMILES [Be+2].[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5284347/ SMILES C1=CC=C(C=C1)C2=CC=CC=C2N.Cl, because PubChem activity is ''.","Ignoring CID 16682746/ SMILES CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC, because PubChem activity is ''.","Ignoring CID 7944/ SMILES CC(CCl)OC(C)CCl, because PubChem activity is ''.","Ignoring CID 5382/ SMILES C1=CC(=CC=C1OC2=C(C=C(C=N2)Cl)Cl)OC3=C(C=C(C=N3)Cl)Cl, because PubChem activity is ''.","Ignoring CID 42648/ SMILES C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CS3)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8086/ SMILES CC(CNCC(C)O)O, because PubChem activity is ''.","Ignoring CID 6328152/ SMILES O=[Bi].Cl, because PubChem activity is ''.","Ignoring CID 6623/ SMILES CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O, because PubChem activity is ''.","Ignoring CID 17293/ SMILES CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 19700/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2723854/ SMILES C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 36383/ SMILES C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 8133/ SMILES CCCCOCCO, because PubChem activity is ''.","Ignoring CID 8005/ SMILES CCCCCl, because PubChem activity is ''.","Ignoring CID 6929/ SMILES CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO, because PubChem activity is ''.","Ignoring CID 17004/ SMILES CC1=CC(=C(C=C1)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 135464373/ SMILES CCCCN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 31404/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 12902/ SMILES CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, because PubChem activity is ''.","Ignoring CID 7393/ SMILES CC(C)(C)C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 11595/ SMILES CCCCNC(=O)N, because PubChem activity is ''.","Ignoring CID 7302/ SMILES C1CC(=O)OC1, because PubChem activity is ''.","Ignoring CID 10986/ SMILES CC(=O)[O-].CC(=O)[O-].[Cd+2], because PubChem activity is ''.","Ignoring CID 5284356/ SMILES O.[Cl-].[Cl-].[Cd+2], because PubChem activity is ''.","Ignoring CID 16211218/ SMILES O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cd+2].[Cd+2].[Cd+2], because PubChem activity is ''.","Ignoring CID 2519/ SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C, because PubChem activity is ''.","Ignoring CID 6116/ SMILES CC(=O)[O-].CC(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 5284359/ SMILES [Cl-].[Cl-].[Ca+2], because PubChem activity is ''.","Ignoring CID 13144/ SMILES CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2], because PubChem activity is ''.","Ignoring CID 5284360/ SMILES CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 2540/ SMILES CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6, because PubChem activity is ''.","Ignoring CID 7768/ SMILES C1CCC(=O)NCC1, because PubChem activity is ''.","Ignoring CID 8480/ SMILES C1=CC(=CC=C1NC(=O)N)[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 6488/ SMILES CCC(CC)(C(=O)NC(=O)N)Br, because PubChem activity is ''.","Ignoring CID 5280489/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C, because PubChem activity is ''.","Could not retrieve SMILES for CID '65948', all entries are ignored.","Could not retrieve SMILES for CID '33557', all entries are ignored.","Could not retrieve SMILES for CID '2268', all entries are ignored.","Could not retrieve SMILES for CID '6211', all entries are ignored.","Could not retrieve SMILES for CID '10980', all entries are ignored.","Could not retrieve SMILES for CID '5284346', all entries are ignored.","Could not retrieve SMILES for CID '127824', all entries are ignored.","Could not retrieve SMILES for CID '240', all entries are ignored.","Could not retrieve SMILES for CID '517055', all entries are ignored.","Could not retrieve SMILES for CID '7064', all entries are ignored.","Could not retrieve SMILES for CID '243', all entries are ignored.","Could not retrieve SMILES for CID '8400', all entries are ignored.","Could not retrieve SMILES for CID '7220', all entries are ignored.","Could not retrieve SMILES for CID '8785', all entries are ignored.","Could not retrieve SMILES for CID '244', all entries are ignored.","Could not retrieve SMILES for CID '7503', all entries are ignored.","Could not retrieve SMILES for CID '8425', all entries are ignored.","Could not retrieve SMILES for CID '2346', all entries are ignored.","Could not retrieve SMILES for CID '18170', all entries are ignored.","Could not retrieve SMILES for CID '26077', all entries are ignored.","Could not retrieve SMILES for CID '5284347', all entries are ignored.","Could not retrieve SMILES for CID '16682746', all entries are ignored.","Could not retrieve SMILES for CID '7944', all entries are ignored.","Could not retrieve SMILES for CID '5382', all entries are ignored.","Could not retrieve SMILES for CID '42648', all entries are ignored.","Could not retrieve SMILES for CID '8086', all entries are ignored.","Could not retrieve SMILES for CID '6328152', all entries are ignored.","Could not retrieve SMILES for CID '6623', all entries are ignored.","Could not retrieve SMILES for CID '17293', all entries are ignored.","Could not retrieve SMILES for CID '19700', all entries are ignored.","Could not retrieve SMILES for CID '2723854', all entries are ignored.","Could not retrieve SMILES for CID '36383', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8133', all entries are ignored.","Could not retrieve SMILES for CID '8005', all entries are ignored.","Could not retrieve SMILES for CID '6929', all entries are ignored.","Could not retrieve SMILES for CID '17004', all entries are ignored.","Could not retrieve SMILES for CID '135464373', all entries are ignored.","Could not retrieve SMILES for CID '31404', all entries are ignored.","Could not retrieve SMILES for CID '12902', all entries are ignored.","Could not retrieve SMILES for CID '7393', all entries are ignored.","Could not retrieve SMILES for CID '11595', all entries are ignored.","Could not retrieve SMILES for CID '7302', all entries are ignored.","Could not retrieve SMILES for CID '10986', all entries are ignored.","Could not retrieve SMILES for CID '5284356', all entries are ignored.","Could not retrieve SMILES for CID '16211218', all entries are ignored.","Could not retrieve SMILES for CID '2519', all entries are ignored.","Could not retrieve SMILES for CID '6116', all entries are ignored.","Could not retrieve SMILES for CID '5284359', all entries are ignored.","Could not retrieve SMILES for CID '13144', all entries are ignored.","Could not retrieve SMILES for CID '5284360', all entries are ignored.","Could not retrieve SMILES for CID '2540', all entries are ignored.","Could not retrieve SMILES for CID '7768', all entries are ignored.","Could not retrieve SMILES for CID '8480', all entries are ignored.","Could not retrieve SMILES for CID '6488', all entries are ignored.","Could not retrieve SMILES for CID '5280489', all entries are ignored.","Ignoring CID 2662/ SMILES CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 2663/ SMILES CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C, because PubChem activity is ''.","Ignoring CID 83927/ SMILES CC1OC2(CN3CCC2CC3)CS1.CC1OC2(CN3CCC2CC3)CS1.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 2707/ SMILES C(C(Cl)(Cl)Cl)(O)O, because PubChem activity is ''.","Ignoring CID 8630/ SMILES C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 5959/ SMILES C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 24860539/ SMILES C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284361/ SMILES CCC(CCC(C(CC(C(C(CCl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284362/ SMILES CCCC(CCC(CCC(CCC(CCC(CCC(CCC(C)Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 24526/ SMILES ClCl, because PubChem activity is ''.","Ignoring CID 6/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 6945/ SMILES C1=CC=C(C(=C1)[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 7474/ SMILES C1=CC(=CC=C1[N+](=O)[O-])Cl, because PubChem activity is ''.","Ignoring CID 22584/ SMILES C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 31370/ SMILES CC(CCl)O, because PubChem activity is ''.","Ignoring CID 7255/ SMILES CC1=C(C=C(C=C1)N)Cl, because PubChem activity is ''.","Ignoring CID 7260/ SMILES CC1=C(C=C(C=C1)Cl)N, because PubChem activity is ''.","Ignoring CID 18487/ SMILES CC1=C(C=CC(=C1)Cl)N.Cl, because PubChem activity is ''.","Ignoring CID 10757/ SMILES C1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 8805/ SMILES CC(=O)NC1=CC=C(C=C1)C(=O)CCl, because PubChem activity is ''.","Ignoring CID 7812/ SMILES C1=CC(=CC=C1N)Cl, because PubChem activity is ''.","Ignoring CID 17604/ SMILES C1=CC=C(C(=C1)C=C(C#N)C#N)Cl, because PubChem activity is ''.","Ignoring CID 10522/ SMILES CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O, because PubChem activity is ''.","Ignoring CID 31296/ SMILES C(Cl)(Br)Br, because PubChem activity is ''.","Ignoring CID 6372/ SMILES C(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6337/ SMILES CCCl, because PubChem activity is ''.","Ignoring CID 13836/ SMILES C[N+](C)(C)CCCl.[Cl-], because PubChem activity is ''.","Ignoring CID 23392/ SMILES C1=CC=NC(=C1)CCl.Cl, because PubChem activity is ''.","Ignoring CID 119175/ SMILES CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C, because PubChem activity is ''.","Ignoring CID 16685/ SMILES C1=CC(=CC=C1SC2=CC(=C(C=C2Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6423/ SMILES C([N+](=O)[O-])(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 17822/ SMILES C(C(F)(F)F)(F)Cl, because PubChem activity is ''.","Ignoring CID 5284366/ SMILES C[NH+](C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=CC(=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 2727/ SMILES CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl, because PubChem activity is ''.","Ignoring CID 6209/ SMILES C[N+](C)(C)CCO.[Cl-], because PubChem activity is ''.","Ignoring CID 517277/ SMILES O=[Cr]O[Cr]=O, because PubChem activity is ''.","Ignoring CID 14012/ SMILES CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cr+3], because PubChem activity is ''.","Ignoring CID 2756/ SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N, because PubChem activity is ''.","Ignoring CID 637511/ SMILES C1=CC=C(C=C1)C=CC=O, because PubChem activity is ''.","Ignoring CID 638011/ SMILES CC(=CCCC(=CC=O)C)C, because PubChem activity is ''.","Ignoring CID 311/ SMILES C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 71697/ SMILES CC(C)(C(=O)O)OCC1=CC=C(C=C1)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 14992/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O.C(CO)N, because PubChem activity is ''.","Ignoring CID 16307/ SMILES C1=CC(=CC(=C1)Cl)C2=CC(=CC=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284371/ SMILES CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O, because PubChem activity is ''.","Ignoring CID 220401/ SMILES CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 63257/ SMILES CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC(=CC=C3)O, because PubChem activity is ''.","Ignoring CID 2871/ SMILES CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C, because PubChem activity is ''.","Ignoring CID 10005/ SMILES C(#N)N=C(N)N, because PubChem activity is ''.","Ignoring CID 23665706/ SMILES C1CCC(CC1)NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 25051/ SMILES C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N, because PubChem activity is ''.","Ignoring CID 444041/ SMILES C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 7967/ SMILES C1CCC(=O)CC1, because PubChem activity is ''.","Ignoring CID 2723770/ SMILES C1CCC(CC1)N.Cl, because PubChem activity is ''.","Ignoring CID 88275/ SMILES C1CCC(CC1)N.OS(=O)(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '2662', all entries are ignored.","Could not retrieve SMILES for CID '2663', all entries are ignored.","Could not retrieve SMILES for CID '83927', all entries are ignored.","Could not retrieve SMILES for CID '2707', all entries are ignored.","Could not retrieve SMILES for CID '8630', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5959', all entries are ignored.","Could not retrieve SMILES for CID '24860539', all entries are ignored.","Could not retrieve SMILES for CID '5284361', all entries are ignored.","Could not retrieve SMILES for CID '5284362', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24526', all entries are ignored.","Could not retrieve SMILES for CID '6', all entries are ignored.","Could not retrieve SMILES for CID '6945', all entries are ignored.","Could not retrieve SMILES for CID '7474', all entries are ignored.","Could not retrieve SMILES for CID '22584', all entries are ignored.","Could not retrieve SMILES for CID '31370', all entries are ignored.","Could not retrieve SMILES for CID '7255', all entries are ignored.","Could not retrieve SMILES for CID '7260', all entries are ignored.","Could not retrieve SMILES for CID '18487', all entries are ignored.","Could not retrieve SMILES for CID '10757', all entries are ignored.","Could not retrieve SMILES for CID '8805', all entries are ignored.","Could not retrieve SMILES for CID '7812', all entries are ignored.","Could not retrieve SMILES for CID '17604', all entries are ignored.","Could not retrieve SMILES for CID '10522', all entries are ignored.","Could not retrieve SMILES for CID '31296', all entries are ignored.","Could not retrieve SMILES for CID '6372', all entries are ignored.","Could not retrieve SMILES for CID '6337', all entries are ignored.","Could not retrieve SMILES for CID '13836', all entries are ignored.","Could not retrieve SMILES for CID '23392', all entries are ignored.","Could not retrieve SMILES for CID '119175', all entries are ignored.","Could not retrieve SMILES for CID '16685', all entries are ignored.","Could not retrieve SMILES for CID '6423', all entries are ignored.","Could not retrieve SMILES for CID '17822', all entries are ignored.","Could not retrieve SMILES for CID '5284366', all entries are ignored.","Could not retrieve SMILES for CID '2727', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '6209', all entries are ignored.","Could not retrieve SMILES for CID '517277', all entries are ignored.","Could not retrieve SMILES for CID '14012', all entries are ignored.","Could not retrieve SMILES for CID '2756', all entries are ignored.","Could not retrieve SMILES for CID '637511', all entries are ignored.","Could not retrieve SMILES for CID '638011', all entries are ignored.","Could not retrieve SMILES for CID '311', all entries are ignored.","Could not retrieve SMILES for CID '71697', all entries are ignored.","Could not retrieve SMILES for CID '14992', all entries are ignored.","Could not retrieve SMILES for CID '16307', all entries are ignored.","Could not retrieve SMILES for CID '5284371', all entries are ignored.","Could not retrieve SMILES for CID '220401', all entries are ignored.","Could not retrieve SMILES for CID '63257', all entries are ignored.","Could not retrieve SMILES for CID '2871', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '10005', all entries are ignored.","Could not retrieve SMILES for CID '23665706', all entries are ignored.","Could not retrieve SMILES for CID '25051', all entries are ignored.","Could not retrieve SMILES for CID '444041', all entries are ignored.","Could not retrieve SMILES for CID '7967', all entries are ignored.","Could not retrieve SMILES for CID '2723770', all entries are ignored.","Could not retrieve SMILES for CID '88275', all entries are ignored.","Ignoring CID 5284373/ SMILES CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C, because PubChem activity is ''.","Ignoring CID 60960/ SMILES C(C(C(=O)O)N)S.Cl, because PubChem activity is ''.","Ignoring CID 6294/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3035/ SMILES C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 189821/ SMILES CC1=NC2(C(O1)CC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)C(=O)COC(=O)C, because PubChem activity is ''.","Ignoring CID 40585/ SMILES CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C, because PubChem activity is ''.","Ignoring CID 8550/ SMILES COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC, because PubChem activity is ''.","Ignoring CID 5743/ SMILES CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C, because PubChem activity is ''.","Ignoring CID 8560/ SMILES C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C, because PubChem activity is ''.","Ignoring CID 5284377/ SMILES C1=CC(=C(C=C1N)S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)N)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 8715/ SMILES C1=CC(=C(C=C1N)N)O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 27324/ SMILES CC1=C(C=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 22856/ SMILES CC1=C(C=CC(=C1)N)N.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 3016/ SMILES CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 3017/ SMILES CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C, because PubChem activity is ''.","Ignoring CID 9216/ SMILES C1=CC=C2C(=C1)OC3=CC=CC=C3O2, because PubChem activity is ''.","Ignoring CID 3036234/ SMILES CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C.Cl, because PubChem activity is ''.","Ignoring CID 154903/ SMILES C1=CC2=C(C=C(C=C2Br)Br)N=C1, because PubChem activity is ''.","Ignoring CID 16682740/ SMILES CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C, because PubChem activity is ''.","Ignoring CID 11860/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)N, because PubChem activity is ''.","Ignoring CID 7239/ SMILES C1=CC=C(C(=C1)Cl)Cl, because PubChem activity is ''.","Ignoring CID 36613/ SMILES C1=CC2=C(C=C1Cl)OC3=C(O2)C=C(C=C3)Cl, because PubChem activity is ''.","Ignoring CID 6391/ SMILES C(F)(F)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6625/ SMILES C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6365/ SMILES CC(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8449/ SMILES C1=CC(=C(C=C1Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 1486/ SMILES C1=CC(=C(C=C1Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 6564/ SMILES CC(CCl)Cl, because PubChem activity is ''.","Ignoring CID 8268/ SMILES C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl, because PubChem activity is ''.","Ignoring CID 727200/ SMILES C1CCC(CC1)NC(=S)NC2CCCCC2, because PubChem activity is ''.","Ignoring CID 6673/ SMILES C1C2C3CC4C(C3C1C5C2O5)O4, because PubChem activity is ''.","Ignoring CID 969491/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 557083/ SMILES C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6, because PubChem activity is ''.","Ignoring CID 11254/ SMILES C1C(O1)C2CO2, because PubChem activity is ''.","Ignoring CID 4284/ SMILES CCN(CC)C(=O)C1=CC=CC(=C1)C, because PubChem activity is ''.","Ignoring CID 2730/ SMILES CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 16768/ SMILES CCC(CC)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 636417/ SMILES CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl, because PubChem activity is ''.","Ignoring CID 12051/ SMILES CCN(CC)C=O, because PubChem activity is ''.","Ignoring CID 5271566/ SMILES CCOC(=O)C=CC(=O)OCC, because PubChem activity is ''.","Ignoring CID 3009/ SMILES C(CC(C(F)F)(C(=O)O)N)CN, because PubChem activity is ''.","Ignoring CID 99681/ SMILES C1N=C(NC(=O)N1C2C(C(C(O2)CO)O)O)N, because PubChem activity is ''.","Ignoring CID 5283748/ SMILES CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C, because PubChem activity is ''.","Ignoring CID 590836/ SMILES CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C, because PubChem activity is ''.","Ignoring CID 636407/ SMILES CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl, because PubChem activity is ''.","Ignoring CID 3081/ SMILES CC1(C(=O)NC(=O)O1)C, because PubChem activity is ''.","Ignoring CID 3082/ SMILES CNC(=O)CSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 5284385/ SMILES COC1=CC(=C(C=C1)N)OC.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '5284373', all entries are ignored.","Could not retrieve SMILES for CID '60960', all entries are ignored.","Could not retrieve SMILES for CID '6294', all entries are ignored.","Could not retrieve SMILES for CID '3035', all entries are ignored.","Could not retrieve SMILES for CID '189821', all entries are ignored.","Could not retrieve SMILES for CID '40585', all entries are ignored.","Could not retrieve SMILES for CID '8550', all entries are ignored.","Could not retrieve SMILES for CID '5743', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '8560', all entries are ignored.","Could not retrieve SMILES for CID '5284377', all entries are ignored.","Could not retrieve SMILES for CID '8715', all entries are ignored.","Could not retrieve SMILES for CID '27324', all entries are ignored.","Could not retrieve SMILES for CID '22856', all entries are ignored.","Could not retrieve SMILES for CID '3016', all entries are ignored.","Could not retrieve SMILES for CID '3017', all entries are ignored.","Could not retrieve SMILES for CID '9216', all entries are ignored.","Could not retrieve SMILES for CID '3036234', all entries are ignored.","Could not retrieve SMILES for CID '154903', all entries are ignored.","Could not retrieve SMILES for CID '16682740', all entries are ignored.","Could not retrieve SMILES for CID '11860', all entries are ignored.","Could not retrieve SMILES for CID '7239', all entries are ignored.","Could not retrieve SMILES for CID '36613', all entries are ignored.","Could not retrieve SMILES for CID '6391', all entries are ignored.","Could not retrieve SMILES for CID '6625', all entries are ignored.","Could not retrieve SMILES for CID '6365', all entries are ignored.","Could not retrieve SMILES for CID '8449', all entries are ignored.","Could not retrieve SMILES for CID '1486', all entries are ignored.","Could not retrieve SMILES for CID '6564', all entries are ignored.","Could not retrieve SMILES for CID '8268', all entries are ignored.","Could not retrieve SMILES for CID '727200', all entries are ignored.","Could not retrieve SMILES for CID '6673', all entries are ignored.","Could not retrieve SMILES for CID '969491', all entries are ignored.","Could not retrieve SMILES for CID '557083', all entries are ignored.","Could not retrieve SMILES for CID '11254', all entries are ignored.","Could not retrieve SMILES for CID '4284', all entries are ignored.","Could not retrieve SMILES for CID '2730', all entries are ignored.","Could not retrieve SMILES for CID '16768', all entries are ignored.","Could not retrieve SMILES for CID '636417', all entries are ignored.","Could not retrieve SMILES for CID '12051', all entries are ignored.","Could not retrieve SMILES for CID '5271566', all entries are ignored.","Could not retrieve SMILES for CID '3009', all entries are ignored.","Could not retrieve SMILES for CID '99681', all entries are ignored.","Could not retrieve SMILES for CID '5283748', all entries are ignored.","Could not retrieve SMILES for CID '590836', all entries are ignored.","Could not retrieve SMILES for CID '636407', all entries are ignored.","Could not retrieve SMILES for CID '3081', all entries are ignored.","Could not retrieve SMILES for CID '3082', all entries are ignored.","Could not retrieve SMILES for CID '5284385', all entries are ignored.","Ignoring CID 164788/ SMILES COC1=CC2=C(C3=C(CCC3)C(=O)O2)C(=C1)OC, because PubChem activity is ''.","Ignoring CID 4180030/ SMILES COC1=CC2=C(C(=C1)OC)C3=C(CCC3=O)C(=O)O2, because PubChem activity is ''.","Ignoring CID 135957/ SMILES COC1=CC2=C(C3=C(C(=O)CC3)C(=O)O2)C(=C1)OC, because PubChem activity is ''.","Ignoring CID 25815/ SMILES CC(=O)NCCSP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 77459/ SMILES CN(C(=O)C1=CC=CC=C1C(=O)N(C)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8441/ SMILES COC(=O)C1=CC=C(C=C1)C(=O)OC, because PubChem activity is ''.","Ignoring CID 31374/ SMILES CC(=O)N(C)C, because PubChem activity is ''.","Ignoring CID 14184/ SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6896/ SMILES CC1=C(C(=CC=C1)C)N, because PubChem activity is ''.","Ignoring CID 90509/ SMILES CC1(C(=O)NC(=O)NC1=O)C, because PubChem activity is ''.","Ignoring CID 15433/ SMILES CCCCCCCCCCCC[N+](C)(C)[O-], because PubChem activity is ''.","Ignoring CID 6228/ SMILES CN(C)C=O, because PubChem activity is ''.","Ignoring CID 5976/ SMILES CN(C)N, because PubChem activity is ''.","Ignoring CID 2723631/ SMILES CNC(=S)NC, because PubChem activity is ''.","Ignoring CID 147300/ SMILES CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 7549/ SMILES C1N2CN(CN1CN(C2)N=O)N=O, because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 8461/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6531/ SMILES CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC, because PubChem activity is ''.","Ignoring CID 8980/ SMILES CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 6319/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 1775/ SMILES C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 5101732/ SMILES CCCN(CCC)C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)[O-], because PubChem activity is ''.","Ignoring CID 6537503/ SMILES CCC(O)OC(CC)O, because PubChem activity is ''.","Ignoring CID 522325/ SMILES CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 135414245/ SMILES C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 2724564/ SMILES C(=S)(N)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 2777982/ SMILES C(=S)(C(=S)N)N, because PubChem activity is ''.","Ignoring CID 5284391/ SMILES CCCCCCCCCCCCC(=O)COC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 836/ SMILES C1=CC(=C(C=C1CC(C(=O)O)N)O)O, because PubChem activity is ''.","Ignoring CID 65340/ SMILES C1=CC(=C(C=C1CCN)O)O.Cl, because PubChem activity is ''.","Ignoring CID 38668/ SMILES C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F, because PubChem activity is ''.","Ignoring CID 5284392/ SMILES C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 163838/ SMILES CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl, because PubChem activity is ''.","Ignoring CID 5281855/ SMILES C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O, because PubChem activity is ''.","Ignoring CID 3068143/ SMILES CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 3220/ SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O, because PubChem activity is ''.","Ignoring CID 3224/ SMILES C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 12358480/ SMILES C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 5359318/ SMILES CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 441411/ SMILES CNCC(C1=CC(=C(C=C1)O)O)O.Cl, because PubChem activity is ''.","Ignoring CID 54680695/ SMILES C(C(C1C(=C(C(=O)O1)O)O)O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5284394/ SMILES CCCCCCCCCCCCCCCCCC(=O)[O-].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)[NH+](C)C)O)(C)O)C)C)O)(C)O, because PubChem activity is ''.","Ignoring CID 3261/ SMILES C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 31586/ SMILES 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, because PubChem activity is ''.","Ignoring CID 2761171/ SMILES CCC1=NC=CC(=C1)C(=S)N, because PubChem activity is ''.","Ignoring CID 3293/ SMILES CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C, because PubChem activity is ''.","Ignoring CID 92185/ SMILES CCSCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6295/ SMILES CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6501/ SMILES CCOC(=O)C1C(O1)(C)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 519829/ SMILES CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 150736/ SMILES CCOC1=C(C(=O)OC1C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7833/ SMILES C1CC2C(O2)CC1C3CO3, because PubChem activity is ''.","Ignoring CID 7720/ SMILES CCCCC(CC)CO, because PubChem activity is ''.","Ignoring CID 7641/ SMILES CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC, because PubChem activity is ''.","Could not retrieve SMILES for CID '164788', all entries are ignored.","Could not retrieve SMILES for CID '4180030', all entries are ignored.","Could not retrieve SMILES for CID '135957', all entries are ignored.","Could not retrieve SMILES for CID '25815', all entries are ignored.","Could not retrieve SMILES for CID '77459', all entries are ignored.","Could not retrieve SMILES for CID '8441', all entries are ignored.","Could not retrieve SMILES for CID '31374', all entries are ignored.","Could not retrieve SMILES for CID '14184', all entries are ignored.","Could not retrieve SMILES for CID '6896', all entries are ignored.","Could not retrieve SMILES for CID '90509', all entries are ignored.","Could not retrieve SMILES for CID '15433', all entries are ignored.","Could not retrieve SMILES for CID '6228', all entries are ignored.","Could not retrieve SMILES for CID '5976', all entries are ignored.","Could not retrieve SMILES for CID '2723631', all entries are ignored.","Could not retrieve SMILES for CID '147300', all entries are ignored.","Could not retrieve SMILES for CID '7549', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '8461', all entries are ignored.","Could not retrieve SMILES for CID '6531', all entries are ignored.","Could not retrieve SMILES for CID '8980', all entries are ignored.","Could not retrieve SMILES for CID '6319', all entries are ignored.","Could not retrieve SMILES for CID '1775', all entries are ignored.","Could not retrieve SMILES for CID '5101732', all entries are ignored.","Could not retrieve SMILES for CID '6537503', all entries are ignored.","Could not retrieve SMILES for CID '522325', all entries are ignored.","Could not retrieve SMILES for CID '135414245', all entries are ignored.","Could not retrieve SMILES for CID '2724564', all entries are ignored.","Could not retrieve SMILES for CID '2777982', all entries are ignored.","Could not retrieve SMILES for CID '5284391', all entries are ignored.","Could not retrieve SMILES for CID '836', all entries are ignored.","Could not retrieve SMILES for CID '65340', all entries are ignored.","Could not retrieve SMILES for CID '38668', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284392', all entries are ignored.","Could not retrieve SMILES for CID '163838', all entries are ignored.","Could not retrieve SMILES for CID '5281855', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3068143', all entries are ignored.","Could not retrieve SMILES for CID '3220', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3224', all entries are ignored.","Could not retrieve SMILES for CID '12358480', all entries are ignored.","Could not retrieve SMILES for CID '5359318', all entries are ignored.","Could not retrieve SMILES for CID '441411', all entries are ignored.","Could not retrieve SMILES for CID '54680695', all entries are ignored.","Could not retrieve SMILES for CID '5284394', all entries are ignored.","Could not retrieve SMILES for CID '3261', all entries are ignored.","Could not retrieve SMILES for CID '31586', all entries are ignored.","Could not retrieve SMILES for CID '2761171', all entries are ignored.","Could not retrieve SMILES for CID '3293', all entries are ignored.","Could not retrieve SMILES for CID '92185', all entries are ignored.","Could not retrieve SMILES for CID '6295', all entries are ignored.","Could not retrieve SMILES for CID '6501', all entries are ignored.","Could not retrieve SMILES for CID '519829', all entries are ignored.","Could not retrieve SMILES for CID '150736', all entries are ignored.","Could not retrieve SMILES for CID '7833', all entries are ignored.","Could not retrieve SMILES for CID '7720', all entries are ignored.","Could not retrieve SMILES for CID '7641', all entries are ignored.","Ignoring CID 72060/ SMILES CCC(C1=CC=CC=C1)C(=O)NC(=O)N, because PubChem activity is ''.","Ignoring CID 9270/ SMILES CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 3308/ SMILES CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O, because PubChem activity is ''.","Ignoring CID 3314/ SMILES COC1=C(C=CC(=C1)CC=C)O, because PubChem activity is ''.","Ignoring CID 59694/ SMILES C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl, because PubChem activity is ''.","Ignoring CID 23668198/ SMILES CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3346/ SMILES CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC, because PubChem activity is ''.","Ignoring CID 3347/ SMILES CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 166033/ SMILES [Cl-].[Cl-].[Cl-].[Fe+3], because PubChem activity is ''.","Ignoring CID 41022/ SMILES CC(=O)O.C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F, because PubChem activity is ''.","Ignoring CID 16562/ SMILES CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F, because PubChem activity is ''.","Ignoring CID 5235/ SMILES [F-].[Na+], because PubChem activity is ''.","Ignoring CID 3385/ SMILES C1=C(C(=O)NC(=O)N1)F, because PubChem activity is ''.","Ignoring CID 62857/ SMILES CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F.Cl, because PubChem activity is ''.","Ignoring CID 35961/ SMILES C1=COC(=C1)C2=CSC(=N2)NNC=O, because PubChem activity is ''.","Ignoring CID 2775486/ SMILES C(=O)NNC(=S)N, because PubChem activity is ''.","Ignoring CID 9570107/ SMILES C1=COC(=C1)C=NNC(=O)N, because PubChem activity is ''.","Ignoring CID 3440/ SMILES C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5284397/ SMILES CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO, because PubChem activity is ''.","Ignoring CID 370/ SMILES C1=C(C=C(C(=C1O)O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 37147/ SMILES CC(C)(CCCCCCC(C)(C)CO)CO, because PubChem activity is ''.","Ignoring CID 1549026/ SMILES CC(=CCCC(=CCOC(=O)C)C)C, because PubChem activity is ''.","Ignoring CID 3485/ SMILES C(CC=O)CC=O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 753/ SMILES C(C(CO)O)O, because PubChem activity is ''.","Ignoring CID 7290/ SMILES C(C(CCl)O)O, because PubChem activity is ''.","Ignoring CID 13002/ SMILES C1C(O1)C=O, because PubChem activity is ''.","Ignoring CID 10114/ SMILES CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C, because PubChem activity is ''.","Ignoring CID 16887/ SMILES CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 3589/ SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 14276/ SMILES C1CCCNCCC1, because PubChem activity is ''.","Ignoring CID 8127/ SMILES CCCCCCCN, because PubChem activity is ''.","Ignoring CID 6478/ SMILES C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3598/ SMILES C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl, because PubChem activity is ''.","Ignoring CID 4101/ SMILES C1N2CN3CN1CN(C2)C3, because PubChem activity is ''.","Ignoring CID 12332/ SMILES CCCCCC(=O)N, because PubChem activity is ''.","Ignoring CID 8058/ SMILES CCCCCC, because PubChem activity is ''.","Ignoring CID 119193/ SMILES CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C, because PubChem activity is ''.","Ignoring CID 3610/ SMILES CCCCCCC1=C(C=C(C=C1)O)O, because PubChem activity is ''.","Ignoring CID 66091/ SMILES C1=C(NC=N1)CC(C(=O)O)N.Cl, because PubChem activity is ''.","Ignoring CID 98613/ SMILES C1=CC=C(C=C1)C2=CSC(=N2)NN, because PubChem activity is ''.","Ignoring CID 313/ SMILES Cl, because PubChem activity is ''.","Ignoring CID 3639/ SMILES C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl, because PubChem activity is ''.","Ignoring CID 5754/ SMILES CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O, because PubChem activity is ''.","Ignoring CID 3014728/ SMILES CC(=O)NC1=C(C=C(C=C1)C2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 20376/ SMILES C1=CC=C(C=C1)C2=CC(=C(C=C2)N)O, because PubChem activity is ''.","Ignoring CID 1923/ SMILES C1=CC2=C(C(=C1)O)N=CC=C2, because PubChem activity is ''.","Ignoring CID 3672/ SMILES CC(C)CC1=CC=C(C=C1)C(C)C(=O)O, because PubChem activity is ''.","Could not retrieve SMILES for CID '72060', all entries are ignored.","Could not retrieve SMILES for CID '9270', all entries are ignored.","Could not retrieve SMILES for CID '3308', all entries are ignored.","Could not retrieve SMILES for CID '3314', all entries are ignored.","Could not retrieve SMILES for CID '59694', all entries are ignored.","Could not retrieve SMILES for CID '23668198', all entries are ignored.","Could not retrieve SMILES for CID '3346', all entries are ignored.","Could not retrieve SMILES for CID '3347', all entries are ignored.","Could not retrieve SMILES for CID '166033', all entries are ignored.","Could not retrieve SMILES for CID '41022', all entries are ignored.","Could not retrieve SMILES for CID '16562', all entries are ignored.","Could not retrieve SMILES for CID '5235', all entries are ignored.","Could not retrieve SMILES for CID '3385', all entries are ignored.","Could not retrieve SMILES for CID '62857', all entries are ignored.","Could not retrieve SMILES for CID '35961', all entries are ignored.","Could not retrieve SMILES for CID '2775486', all entries are ignored.","Could not retrieve SMILES for CID '9570107', all entries are ignored.","Could not retrieve SMILES for CID '3440', all entries are ignored.","Could not retrieve SMILES for CID '5284397', all entries are ignored.","Could not retrieve SMILES for CID '370', all entries are ignored.","Could not retrieve SMILES for CID '37147', all entries are ignored.","Could not retrieve SMILES for CID '1549026', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3485', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '753', all entries are ignored.","Could not retrieve SMILES for CID '7290', all entries are ignored.","Could not retrieve SMILES for CID '13002', all entries are ignored.","Could not retrieve SMILES for CID '10114', all entries are ignored.","Could not retrieve SMILES for CID '16887', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '3589', all entries are ignored.","Could not retrieve SMILES for CID '14276', all entries are ignored.","Could not retrieve SMILES for CID '8127', all entries are ignored.","Could not retrieve SMILES for CID '6478', all entries are ignored.","Could not retrieve SMILES for CID '3598', all entries are ignored.","Could not retrieve SMILES for CID '4101', all entries are ignored.","Could not retrieve SMILES for CID '12332', all entries are ignored.","Could not retrieve SMILES for CID '8058', all entries are ignored.","Could not retrieve SMILES for CID '119193', all entries are ignored.","Could not retrieve SMILES for CID '3610', all entries are ignored.","Could not retrieve SMILES for CID '66091', all entries are ignored.","Could not retrieve SMILES for CID '98613', all entries are ignored.","Could not retrieve SMILES for CID '313', all entries are ignored.","Could not retrieve SMILES for CID '3639', all entries are ignored.","Could not retrieve SMILES for CID '5754', all entries are ignored.","Could not retrieve SMILES for CID '3014728', all entries are ignored.","Could not retrieve SMILES for CID '20376', all entries are ignored.","Could not retrieve SMILES for CID '1923', all entries are ignored.","Could not retrieve SMILES for CID '3672', all entries are ignored.","Ignoring CID 5284401/ SMILES CS(=O)(=O)OCCCNCCCOS(=O)(=O)C.Cl, because PubChem activity is ''.","Ignoring CID 23681167/ SMILES C(C(=O)O)NCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3727/ SMILES C(C(=O)N)I, because PubChem activity is ''.","Ignoring CID 6374/ SMILES C(I)(I)I, because PubChem activity is ''.","Ignoring CID 5284403/ SMILES CCN(CC)CCCNC(=O)CN1C(=C(C=N1)C2=CC=CC=C2)C3=CC=CC=C3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5282435/ SMILES C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 135521914/ SMILES CC(C)CN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 6561/ SMILES CC(C)C=O, because PubChem activity is ''.","Ignoring CID 3776/ SMILES CC(C)O, because PubChem activity is ''.","Ignoring CID 2728/ SMILES CC(C)OC(=O)NC1=CC(=CC=C1)Cl, because PubChem activity is ''.","Ignoring CID 6321424/ SMILES CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C, because PubChem activity is ''.","Ignoring CID 5284579/ SMILES CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O, because PubChem activity is ''.","Ignoring CID 5280863/ SMILES C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O, because PubChem activity is ''.","Ignoring CID 36400/ SMILES C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl, because PubChem activity is ''.","Ignoring CID 3825/ SMILES CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O, because PubChem activity is ''.","Ignoring CID 519623/ SMILES CN(C)C(=S)S[Pb]SC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 5284409/ SMILES CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O.Cl, because PubChem activity is ''.","Ignoring CID 9903/ SMILES CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C, because PubChem activity is ''.","Ignoring CID 30667/ SMILES CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 39562/ SMILES C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O, because PubChem activity is ''.","Ignoring CID 54690031/ SMILES CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 53232/ SMILES CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C, because PubChem activity is ''.","Ignoring CID 15415/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 4004/ SMILES CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC, because PubChem activity is ''.","Ignoring CID 21954/ SMILES C1=CC(=O)NNC1=O, because PubChem activity is ''.","Ignoring CID 177577/ SMILES O.[O-]S(=O)(=O)[O-].[Mn+2], because PubChem activity is ''.","Ignoring CID 150762/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6251/ SMILES C(C(C(C(C(CO)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 3033867/ SMILES C(CCl)NCC(C(C(C(CNCCCl)O)O)O)O, because PubChem activity is ''.","Ignoring CID 54677470/ SMILES CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O, because PubChem activity is ''.","Ignoring CID 1254/ SMILES CC1CCC(C(C1)O)C(C)C, because PubChem activity is ''.","Ignoring CID 6222/ SMILES CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)OC)(C3=CC=CC=C3)O, because PubChem activity is ''.","Ignoring CID 23662354/ SMILES C(CS(=O)(=O)[O-])S.[Na+], because PubChem activity is ''.","Ignoring CID 667490/ SMILES C1=NC2=C(N1)C(=S)N=CN2, because PubChem activity is ''.","Ignoring CID 409301/ SMILES C[Hg]Cl, because PubChem activity is ''.","Ignoring CID 31368/ SMILES CC(=C)C#N, because PubChem activity is ''.","Ignoring CID 21563/ SMILES CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 10306/ SMILES CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 876/ SMILES CSCCC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 126941/ SMILES CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 4115/ SMILES COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6323/ SMILES CBr, because PubChem activity is ''.","Ignoring CID 80519/ SMILES COC(=O)NN, because PubChem activity is ''.","Ignoring CID 7204/ SMILES CC1=C(C=CC(=C1)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5284420/ SMILES CCCCCC(C=CC=CCCCCCCCC(=O)OC)OO, because PubChem activity is ''.","Ignoring CID 5284421/ SMILES CCCCCC=CCC=CCCCCCCCC(=O)OC, because PubChem activity is ''.","Ignoring CID 6658/ SMILES CC(=C)C(=O)OC, because PubChem activity is ''.","Ignoring CID 4130/ SMILES COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Could not retrieve SMILES for CID '5284401', all entries are ignored.","Could not retrieve SMILES for CID '23681167', all entries are ignored.","Could not retrieve SMILES for CID '3727', all entries are ignored.","Could not retrieve SMILES for CID '6374', all entries are ignored.","Could not retrieve SMILES for CID '5284403', all entries are ignored.","Could not retrieve SMILES for CID '5282435', all entries are ignored.","Could not retrieve SMILES for CID '135521914', all entries are ignored.","Could not retrieve SMILES for CID '6561', all entries are ignored.","Could not retrieve SMILES for CID '3776', all entries are ignored.","Could not retrieve SMILES for CID '2728', all entries are ignored.","Could not retrieve SMILES for CID '6321424', all entries are ignored.","Could not retrieve SMILES for CID '5284579', all entries are ignored.","Could not retrieve SMILES for CID '5280863', all entries are ignored.","Could not retrieve SMILES for CID '36400', all entries are ignored.","Could not retrieve SMILES for CID '3825', all entries are ignored.","Could not retrieve SMILES for CID '519623', all entries are ignored.","Could not retrieve SMILES for CID '5284409', all entries are ignored.","Could not retrieve SMILES for CID '9903', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '30667', all entries are ignored.","Could not retrieve SMILES for CID '39562', all entries are ignored.","Could not retrieve SMILES for CID '54690031', all entries are ignored.","Could not retrieve SMILES for CID '53232', all entries are ignored.","Could not retrieve SMILES for CID '15415', all entries are ignored.","Could not retrieve SMILES for CID '4004', all entries are ignored.","Could not retrieve SMILES for CID '21954', all entries are ignored.","Could not retrieve SMILES for CID '177577', all entries are ignored.","Could not retrieve SMILES for CID '150762', all entries are ignored.","Could not retrieve SMILES for CID '6251', all entries are ignored.","Could not retrieve SMILES for CID '3033867', all entries are ignored.","Could not retrieve SMILES for CID '54677470', all entries are ignored.","Could not retrieve SMILES for CID '1254', all entries are ignored.","Could not retrieve SMILES for CID '6222', all entries are ignored.","Could not retrieve SMILES for CID '23662354', all entries are ignored.","Could not retrieve SMILES for CID '667490', all entries are ignored.","Could not retrieve SMILES for CID '409301', all entries are ignored.","Could not retrieve SMILES for CID '31368', all entries are ignored.","Could not retrieve SMILES for CID '21563', all entries are ignored.","Could not retrieve SMILES for CID '10306', all entries are ignored.","Could not retrieve SMILES for CID '876', all entries are ignored.","Could not retrieve SMILES for CID '126941', all entries are ignored.","Could not retrieve SMILES for CID '4115', all entries are ignored.","Could not retrieve SMILES for CID '6323', all entries are ignored.","Could not retrieve SMILES for CID '80519', all entries are ignored.","Could not retrieve SMILES for CID '7204', all entries are ignored.","Could not retrieve SMILES for CID '5284420', all entries are ignored.","Could not retrieve SMILES for CID '5284421', all entries are ignored.","Could not retrieve SMILES for CID '6658', all entries are ignored.","Could not retrieve SMILES for CID '4130', all entries are ignored.","Ignoring CID 13387/ SMILES CN1CCCC1=O, because PubChem activity is ''.","Ignoring CID 38852/ SMILES CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O, because PubChem activity is ''.","Ignoring CID 156320/ SMILES CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C.Cl, because PubChem activity is ''.","Ignoring CID 5284426/ SMILES C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 8398/ SMILES CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 10111/ SMILES CN=C(N)N, because PubChem activity is ''.","Ignoring CID 135398679/ SMILES CN1C=NC2=C1C(=O)NC(=N2)N, because PubChem activity is ''.","Ignoring CID 7253/ SMILES CC1=C(C=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 13543/ SMILES C=CC(=O)NCO, because PubChem activity is ''.","Ignoring CID 9280/ SMILES COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl, because PubChem activity is ''.","Ignoring CID 7059/ SMILES CC1=CC2=C(C=C1)N=CC=C2, because PubChem activity is ''.","Ignoring CID 11910/ SMILES CC1=C2C(=CC=C1)C=CC=N2, because PubChem activity is ''.","Ignoring CID 22047/ SMILES CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C, because PubChem activity is ''.","Ignoring CID 5284484/ SMILES C(CNC(=S)[S-])NC(=S)[S-].[Zn+2], because PubChem activity is ''.","Ignoring CID 9414/ SMILES CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC, because PubChem activity is ''.","Ignoring CID 5282381/ SMILES CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)OC)O)O, because PubChem activity is ''.","Ignoring CID 14802/ SMILES O=[Mo](=O)=O, because PubChem activity is ''.","Ignoring CID 300/ SMILES C(C(=O)O)Cl, because PubChem activity is ''.","Ignoring CID 8948/ SMILES C[As](=O)(O)O, because PubChem activity is ''.","Ignoring CID 23672344/ SMILES C(C(C(=O)[O-])N)C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 23672308/ SMILES C(CC(=O)O)C(C(=O)[O-])N.[Na+], because PubChem activity is ''.","Ignoring CID 23690498/ SMILES C(CC(=O)[O-])C(=O)O.[Na+], because PubChem activity is ''.","Ignoring CID 2478/ SMILES CS(=O)(=O)OCCCCOS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 15106/ SMILES C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl, because PubChem activity is ''.","Ignoring CID 71157/ SMILES CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O, because PubChem activity is ''.","Ignoring CID 935/ SMILES [Ni], because PubChem activity is ''.","Ignoring CID 5284429/ SMILES O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2], because PubChem activity is ''.","Ignoring CID 89594/ SMILES CN1CCCC1C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 24268/ SMILES [N+](=O)([O-])[O-].[Na+], because PubChem activity is ''.","Ignoring CID 15685/ SMILES CCOC1=C(C=C(C=C1)NC(=O)C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 9566269/ SMILES C1=C(OC(=C1)[N+](=O)[O-])C(=NO)N, because PubChem activity is ''.","Ignoring CID 7097/ SMILES CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C, because PubChem activity is ''.","Ignoring CID 5104/ SMILES C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 4338370/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 5111791/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)N, because PubChem activity is ''.","Ignoring CID 7444/ SMILES CC1=C(C=C(C=C1)[N+](=O)[O-])N, because PubChem activity is ''.","Ignoring CID 7475/ SMILES C1=CC(=CC=C1N)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 12076/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O, because PubChem activity is ''.","Ignoring CID 7195/ SMILES C1=CC2=C(C=C1[N+](=O)[O-])NC=N2, because PubChem activity is ''.","Ignoring CID 12302/ SMILES CCCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6587/ SMILES CC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 3032552/ SMILES N(=O)[O], because PubChem activity is ''.","Could not retrieve SMILES for CID '13387', all entries are ignored.","Could not retrieve SMILES for CID '38852', all entries are ignored.","Could not retrieve SMILES for CID '156320', all entries are ignored.","Could not retrieve SMILES for CID '5284426', all entries are ignored.","Could not retrieve SMILES for CID '8398', all entries are ignored.","Could not retrieve SMILES for CID '10111', all entries are ignored.","Could not retrieve SMILES for CID '135398679', all entries are ignored.","Could not retrieve SMILES for CID '7253', all entries are ignored.","Could not retrieve SMILES for CID '13543', all entries are ignored.","Could not retrieve SMILES for CID '9280', all entries are ignored.","Could not retrieve SMILES for CID '7059', all entries are ignored.","Could not retrieve SMILES for CID '11910', all entries are ignored.","Could not retrieve SMILES for CID '22047', all entries are ignored.","Could not retrieve SMILES for CID '5284484', all entries are ignored.","Could not retrieve SMILES for CID '9414', all entries are ignored.","Could not retrieve SMILES for CID '5282381', all entries are ignored.","Could not retrieve SMILES for CID '14802', all entries are ignored.","Could not retrieve SMILES for CID '300', all entries are ignored.","Could not retrieve SMILES for CID '8948', all entries are ignored.","Could not retrieve SMILES for CID '23672344', all entries are ignored.","Could not retrieve SMILES for CID '23672308', all entries are ignored.","Could not retrieve SMILES for CID '23690498', all entries are ignored.","Could not retrieve SMILES for CID '2478', all entries are ignored.","Could not retrieve SMILES for CID '15106', all entries are ignored.","Could not retrieve SMILES for CID '71157', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '935', all entries are ignored.","Could not retrieve SMILES for CID '5284429', all entries are ignored.","Could not retrieve SMILES for CID '89594', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '24268', all entries are ignored.","Could not retrieve SMILES for CID '15685', all entries are ignored.","Could not retrieve SMILES for CID '9566269', all entries are ignored.","Could not retrieve SMILES for CID '7097', all entries are ignored.","Could not retrieve SMILES for CID '5104', all entries are ignored.","Could not retrieve SMILES for CID '4338370', all entries are ignored.","Could not retrieve SMILES for CID '5111791', all entries are ignored.","Could not retrieve SMILES for CID '7444', all entries are ignored.","Could not retrieve SMILES for CID '7475', all entries are ignored.","Could not retrieve SMILES for CID '12076', all entries are ignored.","Could not retrieve SMILES for CID '7195', all entries are ignored.","Could not retrieve SMILES for CID '12302', all entries are ignored.","Could not retrieve SMILES for CID '6587', all entries are ignored.","Could not retrieve SMILES for CID '3032552', all entries are ignored.","Ignoring CID 6849/ SMILES C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7903/ SMILES CCC[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 398/ SMILES CC(C)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 1678/ SMILES C(C[N+](=O)[O-])C(=O)O, because PubChem activity is ''.","Ignoring CID 11945/ SMILES C1=CC2=C(C=CC(=C2)[N+](=O)[O-])N=C1, because PubChem activity is ''.","Ignoring CID 124937/ SMILES CC1CN(C(=O)NC1=O)N=O, because PubChem activity is ''.","Ignoring CID 107887/ SMILES C1COC(CN1N=O)O, because PubChem activity is ''.","Ignoring CID 13671/ SMILES CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 88617/ SMILES CC1=CC(N(C2=CC=CC=C12)N=O)(C)C, because PubChem activity is ''.","Ignoring CID 12267/ SMILES C(C(F)(F)F)N(CC(F)(F)F)N=O, because PubChem activity is ''.","Ignoring CID 52445/ SMILES CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O, because PubChem activity is ''.","Ignoring CID 130741/ SMILES C1N(CSCS1)N=O, because PubChem activity is ''.","Ignoring CID 62103/ SMILES COC(=O)C1=CCCN(C1)N=O, because PubChem activity is ''.","Ignoring CID 61873/ SMILES C1C(CN(C1C(=O)O)N=O)O, because PubChem activity is ''.","Ignoring CID 32784/ SMILES C(C(=O)O)N(CC(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 125780/ SMILES CN(C1=CN=CC=C1)N=O, because PubChem activity is ''.","Ignoring CID 146271/ SMILES CN(C1=CC=NC=C1)N=O, because PubChem activity is ''.","Ignoring CID 20614/ SMILES C1CCN(C(C1)C(=O)O)N=O, because PubChem activity is ''.","Ignoring CID 10419304/ SMILES C1CC(N(C1)N=O)C(=O)O, because PubChem activity is ''.","Ignoring CID 64961/ SMILES C1=CC=C2C(=C1)C3=C(N2)C=NC=C3, because PubChem activity is ''.","Ignoring CID 5832/ SMILES CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C, because PubChem activity is ''.","Ignoring CID 7187/ SMILES C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 34466/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 23665730/ SMILES CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 47318/ SMILES CC1=C(SSC1=S)C2=NC=CN=C2, because PubChem activity is ''.","Could not retrieve SMILES for CID '6849', all entries are ignored.","Could not retrieve SMILES for CID '7903', all entries are ignored.","Could not retrieve SMILES for CID '398', all entries are ignored.","Could not retrieve SMILES for CID '1678', all entries are ignored.","Could not retrieve SMILES for CID '11945', all entries are ignored.","Could not retrieve SMILES for CID '124937', all entries are ignored.","Could not retrieve SMILES for CID '107887', all entries are ignored.","Could not retrieve SMILES for CID '13671', all entries are ignored.","Could not retrieve SMILES for CID '88617', all entries are ignored.","Could not retrieve SMILES for CID '12267', all entries are ignored.","Could not retrieve SMILES for CID '52445', all entries are ignored.","Could not retrieve SMILES for CID '130741', all entries are ignored.","Could not retrieve SMILES for CID '62103', all entries are ignored.","Could not retrieve SMILES for CID '61873', all entries are ignored.","Could not retrieve SMILES for CID '32784', all entries are ignored.","Could not retrieve SMILES for CID '125780', all entries are ignored.","Could not retrieve SMILES for CID '146271', all entries are ignored.","Could not retrieve SMILES for CID '20614', all entries are ignored.","Could not retrieve SMILES for CID '10419304', all entries are ignored.","Could not retrieve SMILES for CID '64961', all entries are ignored.","Could not retrieve SMILES for CID '5832', all entries are ignored.","Could not retrieve SMILES for CID '7187', all entries are ignored.","Could not retrieve SMILES for CID '34466', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '23665730', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '47318', all entries are ignored.","Ignoring CID 16015/ SMILES C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 23683036/ SMILES C1=C(NC(=O)NC1=O)C(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5282164/ SMILES CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C, because PubChem activity is ''.","Ignoring CID 132303/ SMILES CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C, because PubChem activity is ''.","Ignoring CID 9595287/ SMILES CNC(=O)ON=C(C(=O)N(C)C)SC, because PubChem activity is ''.","Ignoring CID 4616/ SMILES C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O, because PubChem activity is ''.","Ignoring CID 135720/ SMILES CC(=O)CN(C(=O)NCCCl)N=O, because PubChem activity is ''.","Ignoring CID 119557/ SMILES CC(=O)CN(C(=O)N)N=O, because PubChem activity is ''.","Ignoring CID 160188/ SMILES C=CC(=O)C1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 71172/ SMILES CC(C)NCC(COC1=CC=CC=C1OCC=C)O.Cl, because PubChem activity is ''.","Ignoring CID 54680782/ SMILES CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.Cl, because PubChem activity is ''.","Ignoring CID 24823/ SMILES [O-][O+]=O, because PubChem activity is ''.","Ignoring CID 119153/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN(C)CC2=CC=CC=C2)C3=C(C=CC(=C3)[N+](=O)[O-])F)C(=O)OC.Cl, because PubChem activity is ''.","Ignoring CID 991/ SMILES CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 4696/ SMILES C1C=C2C(=CC(=O)O2)C(O1)O, because PubChem activity is ''.","Ignoring CID 23676814/ SMILES CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[O-])C.[K+], because PubChem activity is ''.","Ignoring CID 6419/ SMILES C(C(Cl)(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6720/ SMILES C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6518/ SMILES C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 135483364/ SMILES CCCCCN(C(=N)N[N+](=O)[O-])N=O, because PubChem activity is ''.","Ignoring CID 5284439/ SMILES C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 16741/ SMILES C1=CC=C(C=C1)CCN=C=S, because PubChem activity is ''.","Ignoring CID 13266/ SMILES C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl, because PubChem activity is ''.","Ignoring CID 4763/ SMILES CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 996/ SMILES C1=CC=C(C=C1)O, because PubChem activity is ''.","Ignoring CID 4021/ SMILES CC1=NN(C(=O)C1)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 8679/ SMILES C1=CC=C(C=C1)NC2=CC3=CC=CC=C3C=C2, because PubChem activity is ''.","Ignoring CID 75146/ SMILES C1=CC=C(C=C1)NC2=CC=C(C=C2)N.Cl, because PubChem activity is ''.","Ignoring CID 5284442/ SMILES C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2, because PubChem activity is ''.","Ignoring CID 676454/ SMILES C1=CC=C(C=C1)NC(=S)N, because PubChem activity is ''.","Ignoring CID 7814/ SMILES C1=CC(=CC=C1N)N, because PubChem activity is ''.","Ignoring CID 10941/ SMILES C1=CC(=CC(=C1)N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 12205/ SMILES C1=CC(=CC=C1N)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 5284443/ SMILES CNCC(C1=CC(=CC=C1)O)O.Cl, because PubChem activity is ''.","Ignoring CID 5284444/ SMILES COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O, because PubChem activity is ''.","Ignoring CID 114757/ SMILES C1=CC=C(C=C1)CCCCCCN=C=S, because PubChem activity is ''.","Ignoring CID 75815/ SMILES C1=CC=C(C=C1)CCCN=C=S, because PubChem activity is ''.","Ignoring CID 3032604/ SMILES CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl, because PubChem activity is ''.","Ignoring CID 24404/ SMILES P, because PubChem activity is ''.","Ignoring CID 6956/ SMILES C1=CC=C(C(=C1)C(=O)N)C(=O)N, because PubChem activity is ''.","Ignoring CID 6811/ SMILES C1=CC=C2C(=C1)C(=O)OC2=O, because PubChem activity is ''.","Ignoring CID 15965/ SMILES C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N, because PubChem activity is ''.","Ignoring CID 5910/ SMILES CCC1C(COC1=O)CC2=CN=CN2C, because PubChem activity is ''.","Ignoring CID 5284447/ SMILES CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O, because PubChem activity is ''.","Ignoring CID 4837/ SMILES C1CNCCN1, because PubChem activity is ''.","Ignoring CID 8082/ SMILES C1CCNCC1, because PubChem activity is ''.","Ignoring CID 8442/ SMILES CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2, because PubChem activity is ''.","Ignoring CID 65501/ SMILES CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C.Cl, because PubChem activity is ''.","Ignoring CID 54676228/ SMILES CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3, because PubChem activity is ''.","Ignoring CID 158629/ SMILES C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Br)Br)Br)Br)Br)Br, because PubChem activity is ''.","Ignoring CID 24773/ SMILES CCCCCCCCCC1=CC=C(C=C1)OCCOCCO, because PubChem activity is ''.","Ignoring CID 5284448/ SMILES CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(C1C(CC(O1)OCCO)OCCO)OCCO, because PubChem activity is ''.","Ignoring CID 24772/ SMILES C=CC1=CC=CC=[N+]1[O-], because PubChem activity is ''.","Ignoring CID 4873/ SMILES [Cl-].[K+], because PubChem activity is ''.","Ignoring CID 4883/ SMILES CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O, because PubChem activity is ''.","Ignoring CID 11979774/ SMILES C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5.O, because PubChem activity is ''.","Ignoring CID 4890/ SMILES C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4, because PubChem activity is ''.","Ignoring CID 4891/ SMILES C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2, because PubChem activity is ''.","Ignoring CID 23676225/ SMILES CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+], because PubChem activity is ''.","Ignoring CID 4909/ SMILES CCC1(C(=O)NCNC1=O)C2=CC=CC=C2, because PubChem activity is ''.","Ignoring CID 4911/ SMILES CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284449/ SMILES C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.O.Cl.Cl, because PubChem activity is ''.","Ignoring CID 6014/ SMILES CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl, because PubChem activity is ''.","Could not retrieve SMILES for CID '16015', all entries are ignored.","Could not retrieve SMILES for CID '23683036', all entries are ignored.","Could not retrieve SMILES for CID '5282164', all entries are ignored.","Could not retrieve SMILES for CID '132303', all entries are ignored.","Could not retrieve SMILES for CID '9595287', all entries are ignored.","Could not retrieve SMILES for CID '4616', all entries are ignored.","Could not retrieve SMILES for CID '135720', all entries are ignored.","Could not retrieve SMILES for CID '119557', all entries are ignored.","Could not retrieve SMILES for CID '160188', all entries are ignored.","Could not retrieve SMILES for CID '71172', all entries are ignored.","Could not retrieve SMILES for CID '54680782', all entries are ignored.","Could not retrieve SMILES for CID '24823', all entries are ignored.","Could not retrieve SMILES for CID '119153', all entries are ignored.","Could not retrieve SMILES for CID '991', all entries are ignored.","Could not retrieve SMILES for CID '4696', all entries are ignored.","Could not retrieve SMILES for CID '23676814', all entries are ignored.","Could not retrieve SMILES for CID '6419', all entries are ignored.","Could not retrieve SMILES for CID '6720', all entries are ignored.","Could not retrieve SMILES for CID '6518', all entries are ignored.","Could not retrieve SMILES for CID '135483364', all entries are ignored.","Could not retrieve SMILES for CID '5284439', all entries are ignored.","Could not retrieve SMILES for CID '16741', all entries are ignored.","Could not retrieve SMILES for CID '13266', all entries are ignored.","Could not retrieve SMILES for CID '4763', all entries are ignored.","Could not retrieve SMILES for CID '996', all entries are ignored.","Could not retrieve SMILES for CID '4021', all entries are ignored.","Could not retrieve SMILES for CID '8679', all entries are ignored.","Could not retrieve SMILES for CID '75146', all entries are ignored.","Could not retrieve SMILES for CID '5284442', all entries are ignored.","Could not retrieve SMILES for CID '676454', all entries are ignored.","Could not retrieve SMILES for CID '7814', all entries are ignored.","Could not retrieve SMILES for CID '10941', all entries are ignored.","Could not retrieve SMILES for CID '12205', all entries are ignored.","Could not retrieve SMILES for CID '5284443', all entries are ignored.","Could not retrieve SMILES for CID '5284444', all entries are ignored.","Could not retrieve SMILES for CID '114757', all entries are ignored.","Could not retrieve SMILES for CID '75815', all entries are ignored.","Could not retrieve SMILES for CID '3032604', all entries are ignored.","Could not retrieve SMILES for CID '24404', all entries are ignored.","Could not retrieve SMILES for CID '6956', all entries are ignored.","Could not retrieve SMILES for CID '6811', all entries are ignored.","Could not retrieve SMILES for CID '15965', all entries are ignored.","Could not retrieve SMILES for CID '5910', all entries are ignored.","Could not retrieve SMILES for CID '5284447', all entries are ignored.","Could not retrieve SMILES for CID '4837', all entries are ignored.","Could not retrieve SMILES for CID '8082', all entries are ignored.","Could not retrieve SMILES for CID '8442', all entries are ignored.","Could not retrieve SMILES for CID '65501', all entries are ignored.","Could not retrieve SMILES for CID '54676228', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '158629', all entries are ignored.","Could not retrieve SMILES for CID '24773', all entries are ignored.","Could not retrieve SMILES for CID '5284448', all entries are ignored.","Could not retrieve SMILES for CID '24772', all entries are ignored.","Could not retrieve SMILES for CID '4873', all entries are ignored.","Could not retrieve SMILES for CID '4883', all entries are ignored.","Could not retrieve SMILES for CID '11979774', all entries are ignored.","Could not retrieve SMILES for CID '4890', all entries are ignored.","Could not retrieve SMILES for CID '4891', all entries are ignored.","Could not retrieve SMILES for CID '23676225', all entries are ignored.","Could not retrieve SMILES for CID '4909', all entries are ignored.","Could not retrieve SMILES for CID '4911', all entries are ignored.","Could not retrieve SMILES for CID '5284449', all entries are ignored.","Could not retrieve SMILES for CID '6014', all entries are ignored.","Ignoring CID 62882/ SMILES CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O.Cl, because PubChem activity is ''.","Ignoring CID 4947/ SMILES CCCOC(=O)C1=CC(=C(C(=C1)O)O)O, because PubChem activity is ''.","Ignoring CID 8252/ SMILES CC=C, because PubChem activity is ''.","Ignoring CID 1030/ SMILES CC(CO)O, because PubChem activity is ''.","Ignoring CID 92629/ SMILES CC(COC(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 251643/ SMILES CCNNC(=O)C1C(C(C2=CC3=C(C=C2C1C4=CC(=C(C(=C4)OC)OC)OC)OCO3)O)CO, because PubChem activity is ''.","Ignoring CID 72/ SMILES C1=CC(=C(C=C1C(=O)O)O)O, because PubChem activity is ''.","Ignoring CID 1046/ SMILES C1=CN=C(C=N1)C(=O)N, because PubChem activity is ''.","Ignoring CID 4993/ SMILES CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl, because PubChem activity is ''.","Ignoring CID 5284452/ SMILES C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O, because PubChem activity is ''.","Ignoring CID 54891/ SMILES CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl, because PubChem activity is ''.","Ignoring CID 107999/ SMILES CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl, because PubChem activity is ''.","Ignoring CID 19118/ SMILES C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 22979/ SMILES COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O, because PubChem activity is ''.","Ignoring CID 135487615/ SMILES C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+], because PubChem activity is ''.","Ignoring CID 27872/ SMILES C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62500/ SMILES CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 3465817/ SMILES C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO, because PubChem activity is ''.","Ignoring CID 5054/ SMILES C1=CC(=CC(=C1)O)O, because PubChem activity is ''.","Ignoring CID 444795/ SMILES CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C, because PubChem activity is ''.","Ignoring CID 5280531/ SMILES CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C, because PubChem activity is ''.","Ignoring CID 235227/ SMILES CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl, because PubChem activity is ''.","Ignoring CID 135398735/ SMILES 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, because PubChem activity is ''.","Ignoring CID 33474/ SMILES CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3, because PubChem activity is ''.","Ignoring CID 12447/ SMILES CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl, because PubChem activity is ''.","Ignoring CID 6758/ SMILES CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC, because PubChem activity is ''.","Ignoring CID 5284453/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.OS(=O)(=O)O, because PubChem activity is ''.","Ignoring CID 5280805/ SMILES CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O, because PubChem activity is ''.","Ignoring CID 5143/ SMILES C1=CC=C2C(=C1)C(=O)NS2(=O)=O, because PubChem activity is ''.","Ignoring CID 62610/ SMILES C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-].C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-].[Ca+2], because PubChem activity is ''.","Ignoring CID 24860541/ SMILES CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br, because PubChem activity is ''.","Ignoring CID 63009/ SMILES CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl, because PubChem activity is ''.","Ignoring CID 516892/ SMILES C(=O)(O)[O-].[Na+], because PubChem activity is ''.","Ignoring CID 5234/ SMILES [Na+].[Cl-], because PubChem activity is ''.","Ignoring CID 23668197/ SMILES [O-]Cl=O.[Na+], because PubChem activity is ''.","Ignoring CID 9875143/ SMILES CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2], because PubChem activity is ''.","Ignoring CID 517546/ SMILES CCN(CC)C(=S)[S-].O.O.O.[Na+], because PubChem activity is ''.","Ignoring CID 23665760/ SMILES [O-]Cl.[Na+], because PubChem activity is ''.","Ignoring CID 16133893/ SMILES [O-]P(=O)=O.[Na+], because PubChem activity is ''.","Ignoring CID 643460/ SMILES CC=CC=CC(=O)O, because PubChem activity is ''.","Ignoring CID 66245/ SMILES CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl, because PubChem activity is ''.","Ignoring CID 442089/ SMILES CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O, because PubChem activity is ''.","Ignoring CID 5284459/ SMILES C1=CC=C(C=C1)C=C[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 7922/ SMILES C1CC(=O)OC1=O, because PubChem activity is ''.","Ignoring CID 31339/ SMILES CC(C)C(=O)OCC1C(C(C(O1)(COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C, because PubChem activity is ''.","Ignoring CID 5344/ SMILES CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N, because PubChem activity is ''.","Ignoring CID 6498/ SMILES C1C=CCS1(=O)=O, because PubChem activity is ''.","Ignoring CID 5472495/ SMILES CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O, because PubChem activity is ''.","Ignoring CID 5362/ SMILES CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O, because PubChem activity is ''.","Ignoring CID 11289/ SMILES COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC, because PubChem activity is ''.","Ignoring CID 656609/ SMILES CN1C(=O)CC(NC1=O)C(=O)NC(CC2=CN=CN2)C(=O)N3CCCC3C(=O)N.O.O.O.O, because PubChem activity is ''.","Ignoring CID 1123/ SMILES C(CS(=O)(=O)O)N, because PubChem activity is ''.","Ignoring CID 5386/ SMILES C1CC(OC1)N2C=C(C(=O)NC2=O)F, because PubChem activity is ''.","Could not retrieve SMILES for CID '62882', all entries are ignored.","Could not retrieve SMILES for CID '4947', all entries are ignored.","Could not retrieve SMILES for CID '8252', all entries are ignored.","Could not retrieve SMILES for CID '1030', all entries are ignored.","Could not retrieve SMILES for CID '92629', all entries are ignored.","Could not retrieve SMILES for CID '251643', all entries are ignored.","Could not retrieve SMILES for CID '72', all entries are ignored.","Could not retrieve SMILES for CID '1046', all entries are ignored.","Could not retrieve SMILES for CID '4993', all entries are ignored.","Could not retrieve SMILES for CID '5284452', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '54891', all entries are ignored.","Could not retrieve SMILES for CID '107999', all entries are ignored.","Could not retrieve SMILES for CID '19118', all entries are ignored.","Could not retrieve SMILES for CID '22979', all entries are ignored.","Could not retrieve SMILES for CID '135487615', all entries are ignored.","Could not retrieve SMILES for CID '27872', all entries are ignored.","Could not retrieve SMILES for CID '62500', all entries are ignored.","Could not retrieve SMILES for CID '3465817', all entries are ignored.","Could not retrieve SMILES for CID '5054', all entries are ignored.","Could not retrieve SMILES for CID '444795', all entries are ignored.","Could not retrieve SMILES for CID '5280531', all entries are ignored.","Could not retrieve SMILES for CID '235227', all entries are ignored.","Could not retrieve SMILES for CID '135398735', all entries are ignored.","Could not retrieve SMILES for CID '33474', all entries are ignored.","Could not retrieve SMILES for CID '12447', all entries are ignored.","Could not retrieve SMILES for CID '6758', all entries are ignored.","Could not retrieve SMILES for CID '5284453', all entries are ignored.","Could not retrieve SMILES for CID '5280805', all entries are ignored.","Could not retrieve SMILES for CID '5143', all entries are ignored.","Could not retrieve SMILES for CID '62610', all entries are ignored.","Could not retrieve SMILES for CID '24860541', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '63009', all entries are ignored.","Could not retrieve SMILES for CID '516892', all entries are ignored.","Could not retrieve SMILES for CID '5234', all entries are ignored.","Could not retrieve SMILES for CID '23668197', all entries are ignored.","Could not retrieve SMILES for CID '9875143', all entries are ignored.","Could not retrieve SMILES for CID '517546', all entries are ignored.","Could not retrieve SMILES for CID '23665760', all entries are ignored.","Could not retrieve SMILES for CID '16133893', all entries are ignored.","Could not retrieve SMILES for CID '643460', all entries are ignored.","Could not retrieve SMILES for CID '66245', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '442089', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '5284459', all entries are ignored.","Could not retrieve SMILES for CID '7922', all entries are ignored.","Could not retrieve SMILES for CID '31339', all entries are ignored.","Could not retrieve SMILES for CID '5344', all entries are ignored.","Could not retrieve SMILES for CID '6498', all entries are ignored.","Could not retrieve SMILES for CID '5472495', all entries are ignored.","Could not retrieve SMILES for CID '5362', all entries are ignored.","Could not retrieve SMILES for CID '11289', all entries are ignored.","Could not retrieve SMILES for CID '656609', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '1123', all entries are ignored.","Could not retrieve SMILES for CID '5386', all entries are ignored.","Ignoring CID 17107/ SMILES COC1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl, because PubChem activity is ''.","Ignoring CID 27465/ SMILES C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl, because PubChem activity is ''.","Ignoring CID 12418/ SMILES C(C(Cl)(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6591/ SMILES C(C(Cl)Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 5284462/ SMILES COP(=O)(OC)OC(=CCl)C1=CC(=C(C=C1Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 54704426/ SMILES CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl, because PubChem activity is ''.","Ignoring CID 3117/ SMILES CCN(CC)C(=S)SSC(=S)N(CC)CC, because PubChem activity is ''.","Ignoring CID 149026/ SMILES C1(=C(C(=C(C(=C1F)F)F)N)F)N.Cl.Cl, because PubChem activity is ''.","Ignoring CID 16078/ SMILES CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O, because PubChem activity is ''.","Ignoring CID 94312/ SMILES C1CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O, because PubChem activity is ''.","Ignoring CID 31298/ SMILES C(O)[P+](CO)(CO)CO.[Cl-], because PubChem activity is ''.","Ignoring CID 41478/ SMILES C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-], because PubChem activity is ''.","Ignoring CID 5455/ SMILES CN(C)C(=S)SSC(=S)N(C)C, because PubChem activity is ''.","Ignoring CID 7066/ SMILES CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2, because PubChem activity is ''.","Ignoring CID 2153/ SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2, because PubChem activity is ''.","Ignoring CID 5430/ SMILES C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3, because PubChem activity is ''.","Ignoring CID 27200/ SMILES CS(=O)(=O)C1=CC=C(C=C1)C(C(CO)NC(=O)C(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 7308/ SMILES CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O, because PubChem activity is ''.","Ignoring CID 516871/ SMILES C(#N)[S-].[Na+], because PubChem activity is ''.","Ignoring CID 2723789/ SMILES C(=S)(N)NN, because PubChem activity is ''.","Ignoring CID 5284464/ SMILES CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5284465/ SMILES CC(C)(C)NCC(COC1=CN(C(=O)C2=CC=CC=C21)C)O.Cl, because PubChem activity is ''.","Ignoring CID 5284466/ SMILES [Cl-].[Cl-].[Sn+2], because PubChem activity is ''.","Ignoring CID 26042/ SMILES O=[Ti]=O, because PubChem activity is ''.","Ignoring CID 5284468/ SMILES C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4], because PubChem activity is ''.","Ignoring CID 2116/ SMILES CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C, because PubChem activity is ''.","Ignoring CID 2117/ SMILES CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C, because PubChem activity is ''.","Ignoring CID 5503/ SMILES CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2, because PubChem activity is ''.","Ignoring CID 5505/ SMILES CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C, because PubChem activity is ''.","Ignoring CID 522105/ SMILES CC1=CC(=CC=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 10891/ SMILES CC1=CC=C(C=C1)N.Cl, because PubChem activity is ''.","Ignoring CID 12148/ SMILES CC1=CC=C(C=C1)NC(=O)N, because PubChem activity is ''.","Ignoring CID 3005572/ SMILES CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O, because PubChem activity is ''.","Ignoring CID 5284469/ SMILES C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl, because PubChem activity is ''.","Ignoring CID 5546/ SMILES C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N, because PubChem activity is ''.","Ignoring CID 6428/ SMILES C(C(F)(Cl)Cl)(F)(F)Cl, because PubChem activity is ''.","Ignoring CID 6421/ SMILES C(=O)(C(Cl)(Cl)Cl)O, because PubChem activity is ''.","Ignoring CID 12471/ SMILES C1=C(C=C(C(=C1Cl)N)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6574/ SMILES C(C(Cl)Cl)Cl, because PubChem activity is ''.","Ignoring CID 6278/ SMILES CC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6389/ SMILES C(F)(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 8607/ SMILES C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl, because PubChem activity is ''.","Ignoring CID 1480/ SMILES C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O, because PubChem activity is ''.","Ignoring CID 5853/ SMILES COP(=O)(C(C(Cl)(Cl)Cl)O)OC, because PubChem activity is ''.","Ignoring CID 6529/ SMILES CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, because PubChem activity is ''.","Ignoring CID 7618/ SMILES C(CO)N(CCO)CCO, because PubChem activity is ''.","Ignoring CID 8172/ SMILES C(COCCOCCO)O, because PubChem activity is ''.","Ignoring CID 5569/ SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 5576/ SMILES CC1(C(=O)N(C(=O)O1)C)C, because PubChem activity is ''.","Ignoring CID 2449/ SMILES CC1=C(C(=O)C(=C(C1=O)C)C(CCCCCC(=O)O)C2=CC=CC=C2)C, because PubChem activity is ''.","Ignoring CID 10541/ SMILES COP(=O)(OC)OC, because PubChem activity is ''.","Ignoring CID 7434/ SMILES C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-], because PubChem activity is ''.","Ignoring CID 6327657/ SMILES C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O, because PubChem activity is ''.","Ignoring CID 5284472/ SMILES CC1=CC=C(C=C1)C(=CCN2CCCC2)C3=CC=CC=N3.O.Cl, because PubChem activity is ''.","Ignoring CID 6537/ SMILES CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC, because PubChem activity is ''.","Ignoring CID 24730/ SMILES CC(CN(CC(C)O)CC(C)O)O, because PubChem activity is ''.","Ignoring CID 154874/ SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC, because PubChem activity is ''.","Ignoring CID 1148/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Ignoring CID 6305/ SMILES C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N, because PubChem activity is ''.","Could not retrieve SMILES for CID '17107', all entries are ignored.","Could not retrieve SMILES for CID '27465', all entries are ignored.","Could not retrieve SMILES for CID '12418', all entries are ignored.","Could not retrieve SMILES for CID '6591', all entries are ignored.","Could not retrieve SMILES for CID '5284462', all entries are ignored.","Could not retrieve SMILES for CID '54704426', all entries are ignored.","Could not retrieve SMILES for CID '3117', all entries are ignored.","Could not retrieve SMILES for CID '149026', all entries are ignored.","Could not retrieve SMILES for CID '16078', all entries are ignored.","Could not retrieve SMILES for CID '94312', all entries are ignored.","Could not retrieve SMILES for CID '31298', all entries are ignored.","Could not retrieve SMILES for CID '41478', all entries are ignored.","Could not retrieve SMILES for CID '5455', all entries are ignored.","Could not retrieve SMILES for CID '7066', all entries are ignored.","Could not retrieve SMILES for CID '2153', all entries are ignored.","Could not retrieve SMILES for CID '5430', all entries are ignored.","Could not retrieve SMILES for CID '27200', all entries are ignored.","Could not retrieve SMILES for CID '7308', all entries are ignored.","Could not retrieve SMILES for CID '516871', all entries are ignored.","Could not retrieve SMILES for CID '2723789', all entries are ignored.","Could not retrieve SMILES for CID '5284464', all entries are ignored.","Could not retrieve SMILES for CID '5284465', all entries are ignored.","Could not retrieve SMILES for CID '5284466', all entries are ignored.","Could not retrieve SMILES for CID '26042', all entries are ignored.","Could not retrieve SMILES for CID '5284468', all entries are ignored.","Could not retrieve SMILES for CID '2116', all entries are ignored.","Could not retrieve SMILES for CID '2117', all entries are ignored.","Could not retrieve SMILES for CID '5503', all entries are ignored.","Could not retrieve SMILES for CID '5505', all entries are ignored.","Could not retrieve SMILES for CID '522105', all entries are ignored.","Could not retrieve SMILES for CID '10891', all entries are ignored.","Could not retrieve SMILES for CID '12148', all entries are ignored.","Could not retrieve SMILES for CID '3005572', all entries are ignored.","Could not retrieve SMILES for CID '5284469', all entries are ignored.","Could not retrieve SMILES for CID '5546', all entries are ignored.","Could not retrieve SMILES for CID '6428', all entries are ignored.","Could not retrieve SMILES for CID '6421', all entries are ignored.","Could not retrieve SMILES for CID '12471', all entries are ignored.","Could not retrieve SMILES for CID '6574', all entries are ignored.","Could not retrieve SMILES for CID '6278', all entries are ignored.","Could not retrieve SMILES for CID '6389', all entries are ignored.","Could not retrieve SMILES for CID '8607', all entries are ignored.","Could not retrieve SMILES for CID '1480', all entries are ignored.","Could not retrieve SMILES for CID '5853', all entries are ignored.","Could not retrieve SMILES for CID '6529', all entries are ignored.","Could not retrieve SMILES for CID '7618', all entries are ignored.","Could not retrieve SMILES for CID '8172', all entries are ignored.","Could not retrieve SMILES for CID '5569', all entries are ignored.","Could not retrieve SMILES for CID '5576', all entries are ignored.","Could not retrieve SMILES for CID '2449', all entries are ignored.","Could not retrieve SMILES for CID '10541', all entries are ignored.","Could not retrieve SMILES for CID '7434', all entries are ignored.","Could not retrieve SMILES for CID '6327657', all entries are ignored.","Could not retrieve SMILES for CID '5284472', all entries are ignored.","Could not retrieve SMILES for CID '6537', all entries are ignored.","Could not retrieve SMILES for CID '24730', all entries are ignored.","Could not retrieve SMILES for CID '154874', all entries are ignored.","Could not retrieve SMILES for CID '1148', all entries are ignored.","Could not retrieve SMILES for CID '6305', all entries are ignored.","Ignoring CID 26052/ SMILES [O-][W](=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 969516/ SMILES COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O, because PubChem activity is ''.","Ignoring CID 5639/ SMILES CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC, because PubChem activity is ''.","Ignoring CID 1176/ SMILES C(=O)(N)N, because PubChem activity is ''.","Ignoring CID 34007/ SMILES [O-]S(=O)(=O)[O-].O=[V+2], because PubChem activity is ''.","Ignoring CID 241903/ SMILES CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O, because PubChem activity is ''.","Ignoring CID 7529/ SMILES CC1=CC(=CC=C1)C=C, because PubChem activity is ''.","Ignoring CID 7499/ SMILES C=CC1CCC=CC1, because PubChem activity is ''.","Ignoring CID 6366/ SMILES C=C(Cl)Cl, because PubChem activity is ''.","Ignoring CID 6369/ SMILES C=C(F)F, because PubChem activity is ''.","Ignoring CID 444020/ SMILES C1C(C(C(C(C1(CO)O)O)O)O)NC(CO)CO, because PubChem activity is ''.","Ignoring CID 154437/ SMILES CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)OC.Cl.Cl, because PubChem activity is ''.","Ignoring CID 68554/ SMILES CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl, because PubChem activity is ''.","Ignoring CID 88898/ SMILES CC1=CC(=C(C=C1)N)C.Cl, because PubChem activity is ''.","Ignoring CID 186342/ SMILES CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 22288/ SMILES CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl, because PubChem activity is ''.","Ignoring CID 21733/ SMILES CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl, because PubChem activity is ''.","Ignoring CID 31412/ SMILES C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C(=O)C6=CC=CC=C65)C2=O, because PubChem activity is ''.","Ignoring CID 16013/ SMILES 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+], because PubChem activity is ''.","Ignoring CID 17730/ SMILES C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+], because PubChem activity is ''.","Ignoring CID 62158/ SMILES C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO, because PubChem activity is ''.","Ignoring CID 24860542/ SMILES CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O, because PubChem activity is ''.","Ignoring CID 5281576/ SMILES CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1, because PubChem activity is ''.","Ignoring CID 2724192/ SMILES CC(=O)[O-].CC(=O)[O-].O.O.[Zn+2], because PubChem activity is ''.","Could not retrieve SMILES for CID '26052', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '969516', all entries are ignored.","Could not retrieve SMILES for CID '5639', all entries are ignored.","Could not retrieve SMILES for CID '1176', all entries are ignored.","Could not retrieve SMILES for CID '34007', all entries are ignored.","Could not retrieve SMILES for CID '241903', all entries are ignored.","Could not retrieve SMILES for CID '7529', all entries are ignored.","Could not retrieve SMILES for CID '7499', all entries are ignored.","Could not retrieve SMILES for CID '6366', all entries are ignored.","Could not retrieve SMILES for CID '6369', all entries are ignored.","Could not retrieve SMILES for CID '444020', all entries are ignored.","Could not retrieve SMILES for CID '154437', all entries are ignored.","Could not retrieve SMILES for CID '', all entries are ignored.","Could not retrieve SMILES for CID '68554', all entries are ignored.","Could not retrieve SMILES for CID '88898', all entries are ignored.","Could not retrieve SMILES for CID '186342', all entries are ignored.","Could not retrieve SMILES for CID '22288', all entries are ignored.","Could not retrieve SMILES for CID '21733', all entries are ignored.","Could not retrieve SMILES for CID '31412', all entries are ignored.","Could not retrieve SMILES for CID '16013', all entries are ignored.","Could not retrieve SMILES for CID '17730', all entries are ignored.","Could not retrieve SMILES for CID '62158', all entries are ignored.","Could not retrieve SMILES for CID '24860542', all entries are ignored.","Could not retrieve SMILES for CID '5281576', all entries are ignored.","Could not retrieve SMILES for CID '2724192', all entries are ignored."]}
diff --git a/data/Carcinogenicity-Rodents.csv b/data/Carcinogenicity-Rodents.csv
index 5adc8d7..03b38d3 100644
--- a/data/Carcinogenicity-Rodents.csv
+++ b/data/Carcinogenicity-Rodents.csv
@@ -95,7 +95,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413259,CC(=O)[O-].CC(=O)[O-].[Ba+2],non-carcinogenic
48413260,O.O.[Cl-].[Cl-].[Ba+2],non-carcinogenic
48413261,CCOCCC1=C(N=C(N2C1=NC=N2)N)C3=CC=CC=C3,carcinogenic
-48413262,C1=CC(=CC=C1C(=O)O)NN=C2C=CC(=O)C(=C2)C(=O)O,non-carcinogenic
+48413262,C1=CC(=CC=C1C(=O)O)N=NC2=CC(=C(C=C2)O)C(=O)O,non-carcinogenic
48413263,C1=CC=C(C=C1)C=O,carcinogenic
48413264,C1=CC=CC=C1,carcinogenic
48413265,C1=CC=C(C=C1)[N+]#N.OS(=O)(=O)[O-],carcinogenic
@@ -116,7 +116,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413282,C1=CC=C(C=C1)CCl,carcinogenic
48413287,C1=CC=C(C=C1)C[N+]2=NOC(=C2CC(=O)N)[O-],carcinogenic
48413288,[Be+2].[O-]S(=O)(=O)[O-],non-carcinogenic
-48413289,CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,non-carcinogenic
+48413289,CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,non-carcinogenic
48413290,C1=CC=C(C=C1)C2=CC=CC=C2,non-carcinogenic
48413291,CC(C)(CCCOC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C2=CC=CC=C2)C(=O)O,carcinogenic
48413293,C(C(CO)(CBr)CBr)O,carcinogenic
@@ -128,14 +128,14 @@ SID,SMILES,Carcinogenicity-Rodents
48413305,C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(S3)[N+](=O)[O-])N(CCO)CCO,carcinogenic
48413309,CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
48413311,CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,non-carcinogenic
-48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=NNC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C2=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
-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+],carcinogenic
-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+],carcinogenic
-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+],carcinogenic
-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],carcinogenic
+48413312,CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],non-carcinogenic
+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+],carcinogenic
+48413314,C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+48413315,COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+],carcinogenic
+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],carcinogenic
48413317,C1=CC(=C2C(=C1N)C(=O)C3=C(C=CC(=C3C2=O)N)N)N,carcinogenic
48413318,CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)[O-])N2.[Na+].[Na+],non-carcinogenic
+48413319,C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48413320,CNC1=C(C=C(C=C1)N(CCO)CCO)[N+](=O)[O-],carcinogenic
48413322,C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,non-carcinogenic
48413324,B(O)(O)O,non-carcinogenic
@@ -148,7 +148,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413334,CCCCOCCO,carcinogenic
48413335,CC(C)(C)O,carcinogenic
48413337,CCCCCl,non-carcinogenic
-48413338,CCC(C)C1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413338,CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,non-carcinogenic
48413339,CCCCN(C=O)N,carcinogenic
48413340,CCCCOC(=O)C1=CC=C(C=C1)O,non-carcinogenic
48413341,CCCCN(CCCCO)N=O,carcinogenic
@@ -260,7 +260,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413487,C1=CC=C2C(=C1)C=CC(=O)O2,carcinogenic
48413488,CC1=C(C=CC(=C1)OC)N,carcinogenic
48413489,CC1=CC(=C(C=C1)OC)N,carcinogenic
-48413491,C1=CC=C(C=C1)N(N=O)[O-].[NH4+],carcinogenic
+48413491,C1=CC=C(C=C1)[N+](=N[O-])[O-].[NH4+],carcinogenic
48413494,C(#N)N=C(N)N,non-carcinogenic
48413495,C1CCC(CC1)NS(=O)(=O)[O-].[Na+],carcinogenic
48413497,C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N,non-carcinogenic
@@ -275,7 +275,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413507,CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C,carcinogenic
48413508,C(C(C(=O)O)N)S.Cl,non-carcinogenic
48413509,COC1=CC=C(C=C1)C(=O)C(=CC(=O)[O-])Br.[Na+],carcinogenic
-48413510,CN(C)NN=C1C(=NC=N1)C(=O)N,carcinogenic
+48413510,CN(C)N=NC1=C(NC=N1)C(=O)N,carcinogenic
48413511,CN(C)NC(=O)CCC(=O)O,carcinogenic
48413512,C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,carcinogenic
48413513,C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,non-carcinogenic
@@ -310,7 +310,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413556,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
48413557,C(CBr)Br,carcinogenic
48413558,C(C(C(C(C(CBr)O)O)O)O)Br,carcinogenic
-48413559,C1=CC2=C(C=C(C=C2N=C1)Br)Br,non-carcinogenic
+48413559,C1=CC2=C(C=C(C=C2Br)Br)N=C1,non-carcinogenic
48413560,CCCCNC(=O)N(CCCC)N=O,carcinogenic
48413561,CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,non-carcinogenic
48413565,C(=O)C(=C(C(=O)O)Cl)Cl,non-carcinogenic
@@ -344,7 +344,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413597,C1C2C3CC4C(C3C1C5C2O5)O4,non-carcinogenic
48413598,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,carcinogenic
48413599,C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6,non-carcinogenic
-48413603,CCN(CC)C(=O)C1=CC(=CC=C1)C,non-carcinogenic
+48413603,CCN(CC)C(=O)C1=CC=CC(=C1)C,non-carcinogenic
48413604,CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,non-carcinogenic
48413607,CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O.O.Cl,non-carcinogenic
48413611,CCC(=C(CC)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,carcinogenic
@@ -386,8 +386,8 @@ SID,SMILES,Carcinogenicity-Rodents
48413667,CN(C)NC1=NC(=CS1)C2=CC=C(O2)[N+](=O)[O-],carcinogenic
48413668,CN(C)[N+](=O)[O-],carcinogenic
48413670,CC(=CCl)C,carcinogenic
-48413671,CC(C)(C)C1=CC(=CC(=C1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
-48413672,CCCCCCC(C)C1=CC(=CC(=C1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-],non-carcinogenic
+48413671,CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OS(=O)(=O)C,non-carcinogenic
+48413672,CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC,non-carcinogenic
48413676,C1CN(CCN(C1)N=O)N=O,carcinogenic
48413678,C1CN(CCN1N=O)N=O,carcinogenic
48413681,CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],carcinogenic
@@ -402,7 +402,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413691,C1=CC=C(C=C1)OC(=O)OC2=CC=CC=C2,non-carcinogenic
48413694,CCC(O)OC(CC)O,non-carcinogenic
48413695,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)[O-].[Na+],carcinogenic
-48413696,C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
+48413696,C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)([O-])[O-])O)O.[Na+].[Na+],non-carcinogenic
48413697,C(=S)(N)NNC(=S)N,non-carcinogenic
48413700,CCCCCCCCCCCCN=C(N)N.CC(=O)O,non-carcinogenic
48413703,C1=CC=C(C(=C1)C2=NC(C(=O)N(C3=C2C=C(C=C3)Cl)CCO)O)F,non-carcinogenic
@@ -410,7 +410,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413705,CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)C(CCC(C)(C)O)O,carcinogenic
48413708,C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.O.[Na+].[Na+].[Na+],non-carcinogenic
48413709,CCO.CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5.Cl,non-carcinogenic
-48413713,CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O,non-carcinogenic
+48413713,CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,non-carcinogenic
48413715,C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413716,C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,non-carcinogenic
48413717,C(C(OC(F)F)(F)F)(F)Cl,non-carcinogenic
@@ -431,7 +431,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413744,CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,non-carcinogenic
48413745,CCN(C=O)N,carcinogenic
48413746,CCOC(=O)C1C(O1)(C)C2=CC=CC=C2,non-carcinogenic
-48413747,CCN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48413747,CCN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48413748,CCN(C(=O)N)N=O,carcinogenic
48413749,CCN(CC)C(=S)S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC,non-carcinogenic
48413751,CCC1=CC=CC=C1,carcinogenic
@@ -448,7 +448,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413765,CCN(C(=O)NCC(=O)C)N=O,carcinogenic
48413766,CCN(C#N)N=O,carcinogenic
48413769,CC(=O)OC1CCC2C3CCC4(C(C3CCC2=C1)CCC4(C#C)OC(=O)C)C,non-carcinogenic
-48413770,CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O,non-carcinogenic
+48413770,CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,non-carcinogenic
48413772,COC1=C(C=CC(=C1)CC=C)O,non-carcinogenic
48413773,C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N.Cl,non-carcinogenic
48413774,CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],non-carcinogenic
@@ -545,7 +545,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413916,C1=CN=CC=C1C(=O)NN,carcinogenic
48413917,C1=CN=CC=C1C(=O)N,non-carcinogenic
48413918,C1=CN=CC=C1C(=O)O,non-carcinogenic
-48413919,COC1=CC(=CNNC(=O)C2=CC=NC=C2)C=CC1=O,carcinogenic
+48413919,COC1=C(C=CC(=C1)C=NNC(=O)C2=CC=NC=C2)O,carcinogenic
48413920,CC1=CC(=O)CC(C1)(C)C,carcinogenic
48413921,C1CN(P(=O)(OC1)NCCCl)CCCl,carcinogenic
48413922,CC(=C)C=C,carcinogenic
@@ -579,7 +579,7 @@ SID,SMILES,Carcinogenicity-Rodents
48413959,O.[O-]S(=O)(=O)[O-].[Mn+2],non-carcinogenic
48413960,CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC.Cl.Cl,non-carcinogenic
48413961,C(C(C(C(C(CO)O)O)O)O)O,non-carcinogenic
-48413963,CC1=C(N=C2C(=C1)C3=CC=CC=C3N2)[NH3+].CC(=O)[O-],carcinogenic
+48413963,CC1=CC2=C(NC3=CC=CC=C32)[NH+]=C1N.CC(=O)[O-],carcinogenic
48413964,CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,carcinogenic
48413965,CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,carcinogenic
48413967,CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,non-carcinogenic
@@ -614,7 +614,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414007,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O,non-carcinogenic
48414010,CC(=C)C(=O)OC,non-carcinogenic
48414011,COS(=O)(=O)C,carcinogenic
-48414012,CN(C(=N[N+](=O)[O-])N)N=O,carcinogenic
+48414012,CN(C(=N)N[N+](=O)[O-])N=O,carcinogenic
48414013,CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-],carcinogenic
48414015,CN(C1=CC=C(C=C1)C=CC2=CC=NC3=CC=CC=C23)N=O,carcinogenic
48414016,CN(C(=O)C1=CC=CC=C1)N=O,carcinogenic
@@ -622,7 +622,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414021,COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],non-carcinogenic
48414022,CN1CCCC1=O,carcinogenic
48414023,CNC1=NC=NC2=C1NC=N2,non-carcinogenic
-48414024,CNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O,non-carcinogenic
+48414024,CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,non-carcinogenic
48414026,CC(C)CC=NN(C)C=O,carcinogenic
48414027,CC1=CC(=C(C=C1)O)O,carcinogenic
48414029,CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N.O.O.O,non-carcinogenic
@@ -647,7 +647,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414054,C=CC(=O)NCO,carcinogenic
48414055,COC(=O)C(C1CCCCN1)C2=CC=CC=C2.Cl,carcinogenic
48414056,CC1=CC2=C(C=C1)N=CC=C2,non-carcinogenic
-48414057,CC1=CC=CC2=C1N=CC=C2,non-carcinogenic
+48414057,CC1=C2C(=CC=C1)C=CC=N2,non-carcinogenic
48414058,CC1=CC=C(C=C1)C=C,non-carcinogenic
48414060,CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,non-carcinogenic
48414061,C(CNC(=S)[S-])NC(=S)[S-].[Zn+2],non-carcinogenic
@@ -703,7 +703,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414127,C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,non-carcinogenic
48414129,C1=CC(=C(C=C1[N+](=O)[O-])N)N,non-carcinogenic
48414130,CC1=C(C=C(C=C1)[N+](=O)[O-])N,carcinogenic
-48414131,C1CC2=CC=CC3=C(C=CC1=C23)[N+](=O)[O-],carcinogenic
+48414131,C1CC2=CC=C(C3=CC=CC1=C23)[N+](=O)[O-],carcinogenic
48414132,C1=CC(=CC=C1N)[N+](=O)[O-],non-carcinogenic
48414133,COC1=CC=CC=C1[N+](=O)[O-],carcinogenic
48414134,C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,non-carcinogenic
@@ -788,7 +788,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414237,C1CSCCN1N=O,carcinogenic
48414238,CC1=CC=CC=C1N=O,carcinogenic
48414239,CC1=CC=CC=C1[N+](=O)[O-],carcinogenic
-48414241,N#[N+][O-],non-carcinogenic
+48414241,[N-]=[N+]=O,non-carcinogenic
48414243,C1=C(C(=C(C(=C1Br)Br)Br)C2=C(C(=C(C(=C2Br)Br)Br)Br)Br)Br,carcinogenic
48414244,CC12CCC3C(C1CCC2(C#C)O)CCC4=C3CCC(=O)C4,non-carcinogenic
48414246,CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,carcinogenic
@@ -798,7 +798,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414252,CCCCCCCCC=CCCCCCCCC(=O)[O-].[Na+],non-carcinogenic
48414254,CC1=C(SSC1=S)C2=NC=CN=C2,non-carcinogenic
48414255,CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,carcinogenic
-48414257,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414257,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
48414259,CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,non-carcinogenic
48414260,CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C,carcinogenic
48414262,CNC(=O)ON=C(C(=O)N(C)C)SC,non-carcinogenic
@@ -843,7 +843,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414310,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,carcinogenic
48414311,C1=CC=C(C=C1)C(=CCCCCC(=O)O)C2=CN=CC=C2,non-carcinogenic
48414312,C1=CC=C(C=C1)NC(=S)N,non-carcinogenic
-48414313,C1=CC=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32,carcinogenic
+48414313,C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,carcinogenic
48414314,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,carcinogenic
48414315,C1=CC(=CC(=C1)N)N,non-carcinogenic
48414316,C1=CC(=CC=C1N)N,non-carcinogenic
@@ -916,23 +916,23 @@ SID,SMILES,Carcinogenicity-Rodents
48414404,C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O.O,non-carcinogenic
48414406,CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CC3=CC=CC=C3CC2C(=O)O.Cl,non-carcinogenic
48414408,CN1C=C(C2=CC=CC=C21)C(=O)C3CCC4=C(C3)NC=N4.Cl,non-carcinogenic
-48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)NN=C5C(=O)C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+].[Na+],carcinogenic
-48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414411,CC1=CC(=C(C=C1)NN=C2C(=O)C=CC3=CC=CC=C32)[N+](=O)[O-],carcinogenic
-48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-],non-carcinogenic
-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+],carcinogenic
-48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])NN=C2C(=O)C=CC3=CC=CC=C32.[Ba+2],carcinogenic
-48414415,C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)[O-])NN=C3C(=O)C=CC4=CC=CC=C43.[Na+],non-carcinogenic
-48414416,CC1=CC(=C(C=C1C)NN=C2C3=C(C=C(C=C3)S(=O)(=O)[O-])C=C(C2=O)S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
+48414409,CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+],carcinogenic
+48414410,C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])O.[Na+].[Na+],non-carcinogenic
+48414411,CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-],carcinogenic
+48414412,COC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O,non-carcinogenic
+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+],carcinogenic
+48414414,CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.CC1=CC(=C(C=C1Cl)S(=O)(=O)[O-])N=NC2=C(C=CC3=CC=CC=C32)O.[Ba+2],carcinogenic
+48414415,C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C4=CC=CC=C4C=C3)S(=O)(=O)[O-])O.[Na+],non-carcinogenic
+48414416,CC1=CC(=C(C=C1C)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+],carcinogenic
48414418,C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+].[Na+],non-carcinogenic
-48414420,CCN(CC)C1=C(C=C2C(=C1)OC3=CC(=[N+](CC)CC)C(=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C)C.[Na+],non-carcinogenic
+48414420,CCN(CC)C1=CC2=C(C=C1C)C(=C3C=C(C(=[N+](CC)CC)C=C3O2)C)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],non-carcinogenic
48414421,C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,non-carcinogenic
48414422,COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,carcinogenic
48414423,C1=CC(=CC(=C1)O)O,non-carcinogenic
48414424,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C,non-carcinogenic
48414425,CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C,carcinogenic
48414426,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C,non-carcinogenic
-48414428,CCNC1=C(C=C2C(=C1)OC3=CC(=NCC)C(=CC3=C2C4=CC=CC=C4C(=O)OCC)C)C.Cl,non-carcinogenic
+48414428,CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.Cl,non-carcinogenic
48414429,CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O,carcinogenic
48414431,CCN1C2=C(C(=N1)C)NC(=O)CN=C2C3=CC=CC=C3,carcinogenic
48414432,CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N.Cl,non-carcinogenic
@@ -942,7 +942,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414436,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,non-carcinogenic
48414437,C1=CC=C2C(=C1)C(=O)NS2(=O)=O,non-carcinogenic
48414440,C=CCC1=CC2=C(C=C1)OCO2,carcinogenic
-48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O,carcinogenic
+48414442,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,carcinogenic
48414444,CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.O.O.O.Br,non-carcinogenic
48414448,CN(C)C(=S)S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C,non-carcinogenic
48414450,S=[Se],carcinogenic
@@ -950,7 +950,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414453,C1OC2=C(O1)C=C(C=C2)O,carcinogenic
48414454,CCNC1=NC(=NC(=N1)Cl)NCC,non-carcinogenic
48414455,C(=O)(O)[O-].[Na+],non-carcinogenic
-48414456,C1=C(C=C(C(=C1Cl)[O-])SC2=CC(=CC(=C2[O-])Cl)Cl)Cl.[Na+].[Na+],non-carcinogenic
+48414456,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)[O-])[O-])Cl)Cl.[Na+].[Na+],non-carcinogenic
48414457,[Na+].[Cl-],non-carcinogenic
48414458,[O-]Cl=O.[Na+],non-carcinogenic
48414459,CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2],non-carcinogenic
@@ -959,7 +959,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414462,[O-]P(=O)=O.[Na+],non-carcinogenic
48414463,CC=CC=CC(=O)O,non-carcinogenic
48414464,CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl,non-carcinogenic
-48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=C(C2=O)C(=CC=C5)O,carcinogenic
+48414466,COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O,carcinogenic
48414467,CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O,non-carcinogenic
48414469,CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,carcinogenic
48414470,CC1(C(=C)C2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C,carcinogenic
@@ -998,7 +998,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414510,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl,non-carcinogenic
48414511,CCN(CC)C(=S)SSC(=S)N(CC)CC,non-carcinogenic
48414514,C(=C(F)F)(F)F,carcinogenic
-48414516,CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1)O,non-carcinogenic
+48414516,CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,non-carcinogenic
48414517,C1CCOC1,carcinogenic
48414519,C(O)[P+](CO)(CO)CO.[Cl-],non-carcinogenic
48414520,C(O)[P+](CO)(CO)CO.C(O)[P+](CO)(CO)CO.[O-]S(=O)(=O)[O-],non-carcinogenic
@@ -1012,7 +1012,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414528,C1CN1P(=S)(N2CC2)N3CC3,carcinogenic
48414529,CC(=S)N,carcinogenic
48414530,CC1=CC(=C(C=C1SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C)O,non-carcinogenic
-48414531,C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl,non-carcinogenic
+48414531,C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,non-carcinogenic
48414532,C(#N)[S-].[Na+],non-carcinogenic
48414533,C1=CC(=CC=C1N)SC2=CC=C(C=C2)N,carcinogenic
48414535,C(=S)(N)NN,non-carcinogenic
@@ -1023,7 +1023,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414541,O=[Ti]=O,non-carcinogenic
48414542,C(=O)(C(=O)[O-])O.C(=O)(C(=O)[O-])O.O=[Ti].[K+].[K+],non-carcinogenic
48414543,C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],non-carcinogenic
-48414545,CC1=C2C(=C(C(=C1C)OC(=O)C)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C,non-carcinogenic
+48414545,CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,non-carcinogenic
48414547,CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2,non-carcinogenic
48414548,CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,non-carcinogenic
48414549,CC1=CC=CC=C1,carcinogenic
@@ -1032,7 +1032,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414554,CC1=CC=C(C=C1)N.Cl,carcinogenic
48414556,CN(C)CCOC1=CC=C(C=C1)C(=C(CCCl)C2=CC=CC=C2)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,non-carcinogenic
48414557,C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl,carcinogenic
-48414562,C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N,carcinogenic
+48414562,C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,carcinogenic
48414563,C(Br)(Br)Br,carcinogenic
48414564,CCCCOP(=O)(OCCCC)OCCCC,carcinogenic
48414566,C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl)[N+](=O)[O-],non-carcinogenic
@@ -1066,7 +1066,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414601,C(CCl)OP(=O)(OCCCl)OCCCl,carcinogenic
48414603,C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,carcinogenic
48414604,C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,carcinogenic
-48414608,CC1=C(N=C(C2=C1NC3=CC=CC=C32)C)N.CC(=O)O,carcinogenic
+48414608,CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O,carcinogenic
48414609,CC1=C2C3=CC=CC=C3NC2=CC(=N1)N.CC(=O)O,carcinogenic
48414611,C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,non-carcinogenic
48414612,[O-][W](=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
@@ -1083,7 +1083,7 @@ SID,SMILES,Carcinogenicity-Rodents
48414625,C=COC(=O)N,carcinogenic
48414626,C=CCl,carcinogenic
48414627,C=CF,carcinogenic
-48414628,CC1=CC=CC(=C1)C=C,non-carcinogenic
+48414628,CC1=CC(=CC=C1)C=C,non-carcinogenic
48414630,C=C(Cl)Cl,carcinogenic
48414631,C=C(F)F,non-carcinogenic
48414632,C=CN1CCCC1=O,carcinogenic
@@ -1094,16 +1094,16 @@ SID,SMILES,Carcinogenicity-Rodents
48414639,CC1=CC(=CC=C1)C,carcinogenic
48414639,CC1=CC(=CC=C1)C,carcinogenic
48414642,CC1=CC(=C(C=C1)C)N.Cl,carcinogenic
-48414643,CC1=CC(=NNC2=CC=C(C=C2)NC(=O)C)C(=O)C=C1,carcinogenic
+48414643,CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC(=O)C,carcinogenic
48414644,CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=CC=C4)Cl)Cl,non-carcinogenic
48414645,CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=C(C=C3)Cl)Cl)C)NC(=O)C(C(=O)C)N=NC4=C(C=C(C=C4)Cl)Cl,non-carcinogenic
48414646,CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)Cl)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl)Cl,non-carcinogenic
-48414648,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+],non-carcinogenic
-48414649,C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
+48414648,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+],non-carcinogenic
+48414649,C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+],non-carcinogenic
48414650,CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,non-carcinogenic
48414651,C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,non-carcinogenic
48414652,CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C.C(=CC(=O)O)C(=O)O,non-carcinogenic
-48414653,CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O,carcinogenic
+48414653,CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1,carcinogenic
48414655,CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2],non-carcinogenic
48414656,CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2],non-carcinogenic
48414657,CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],carcinogenic
@@ -1115,5 +1115,5 @@ SID,SMILES,Carcinogenicity-Rodents
48414667,C1=CC=C(C=C1)CCN(C(=O)N)N=O,carcinogenic
48414669,[B-](F)(F)(F)F.[Na+],non-carcinogenic
48414670,CC(=O)NC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)NC(=O)C,non-carcinogenic
-48414671,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,non-carcinogenic
+48414671,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,non-carcinogenic
48414672,C[N+](=NCOC1C(C(C(C(O1)CO)O)O)O)[O-],carcinogenic
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
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+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
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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
diff --git a/data/parts/efsa.csv b/data/parts/efsa.csv
index e3aa67a..b533b04 100644
--- a/data/parts/efsa.csv
+++ b/data/parts/efsa.csv
@@ -1,695 +1 @@
ID,SMILES,Mutagenicity
-1214-39-7,c1ccc(cc1)CNc1ncnc2c1[nH]cn2,non-mutagenic
-148-24-3,OS(=O)(=O)O.Oc1cccc2c1nccc2.Oc1cccc2c1nccc2,mutagenic
-148-24-3,Oc1cccc2c1nccc2,mutagenic
-71751-41-2,CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
-101007-06-1,N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,non-mutagenic
-150114-71-9,Clc1cc(N)c(c(n1)C(=O)O)Cl,non-mutagenic
-120162-55-2,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
-120162-55-2,COc1cc(OC)nc(n1)N,non-mutagenic
-120162-55-2,Cn1nnc(n1)c1cnn(c1S(=O)(=O)N)C,non-mutagenic
-94-75-7,Clc1ccc(c(c1)Cl)O,non-mutagenic
-94-82-6,OC(=O)CCCOc1ccc(cc1Cl)Cl,non-mutagenic
-83055-99-6,O=C1NS(=O)(=O)Cc2c1cccc2,non-mutagenic
-83055-99-6,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,non-mutagenic
-83055-99-6,COC(=O)c1ccccc1CS(=O)(=O)N,non-mutagenic
-25057-89-0,CC(N1C(=O)c2ccccc2NS1(=O)=O)C,non-mutagenic
-177406-68-7,CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C,mutagenic
-55179-31-2,OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,non-mutagenic
-581809-46-3,Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,non-mutagenic
-28772-56-7,Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O,non-mutagenic
-116255-48-2,BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,non-mutagenic
-41483-43-6,CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,non-mutagenic
-41483-43-6,CCCCc1c(=O)nc([nH]c1C)NCC,non-mutagenic
-69327-76-0,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,non-mutagenic
-95465-99-9,CCOP(=O)(SC(CC)C)SC(CC)C,non-mutagenic
-133-06-2,ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,mutagenic
-571-58-4,Cc1ccc(c2c1cccc2)C,non-mutagenic
-3100-04-7,CC1=CC1,non-mutagenic
-97-53-0,C=CCc1ccc(c(c1)OC)O,non-mutagenic
-86-86-2,NC(=O)Cc1cccc2c1cccc2,non-mutagenic
-86-87-3,OC(=O)Cc1cccc2c1cccc2,non-mutagenic
-86-87-3,[O-]C(=O)Cc1cccc2c1cccc2.[Na+],non-mutagenic
-94-75-7,OC(=O)COc1ccc(cc1Cl)Cl,non-mutagenic
-71751-41-2,COC1CC(OC2C(C)C=CC=C3COCC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C,non-mutagenic
-71751-41-2,CO[C@H]1C[C@H](OC[C@]2(C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,non-mutagenic
-57960-19-7,CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,non-mutagenic
-57960-19-7,CCCCCCCCCCC(=O)C(=O)c1ccccc1C(=O)O,non-mutagenic
-135158-54-2,CSC(=O)c1cccc2c1snn2,non-mutagenic
-135158-54-2,OC(=O)c1cccc2c1snn2,mutagenic
-135158-54-2,OC(=O)c1ccc(c2c1snn2)O,non-mutagenic
-135158-54-2,Oc1cc2nnsc2c(c1)C(=O)O,non-mutagenic
-74070-46-5,Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,non-mutagenic
-101007-06-1,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)O,non-mutagenic
-101007-06-1,OC(=O)/C=C\C1C(C1(C)C)C(=O)O,non-mutagenic
-7784-26-1,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].O.O.O.O.O.O.O.O.O.O.O.O.[NH4+],non-mutagenic
-20859-73-8,[Mg+2].[Mg+2].[Mg+2].[P-3].[P-3],non-mutagenic
-12057-74-8,P,non-mutagenic
-20859-73-8,[Al]#P,non-mutagenic
-120923-37-7,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
-120923-37-7,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,non-mutagenic
-120923-37-7,Oc1cc(=O)[nH]c(n1)N,non-mutagenic
-16118-49-3,CCNC(=O)C(OC(=O)Nc1ccccc1)C,non-mutagenic
-348635-87-0,Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C,non-mutagenic
-348635-87-0,Cc1c(Br)c2c(n1S(=O)(=O)C1=NN=C[N]1)cc(cc2)F,non-mutagenic
-131860-33-8,CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,non-mutagenic
-131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1/C(=C/C(=O)C)/C(=O)O,non-mutagenic
-50-81-7,OCC(C1OC(=O)C(=C1O)O)O,non-mutagenic
-11141-17-6,C/C=C(/C(=O)OC1CC(OC(=O)C)C2(C3C41COC(C4C(C)(C(C3OC2)O)C12OC2(C)C2CC1OC1C2(O)C=CO1)(O)C(=O)OC)OC(=O)C)\C,non-mutagenic
-1861-40-1,CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,non-mutagenic
-120162-55-2,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C,non-mutagenic
-82560-54-1,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,non-mutagenic
-83055-99-6,COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,non-mutagenic
-25057-89-0,CC(N1C(=O)c2ccccc2[N-]S1(=O)=O)C.[Na+],non-mutagenic
-25057-89-0,CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C,non-mutagenic
-65731-84-2,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,mutagenic
-42576-02-3,COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,non-mutagenic
-71626-11-4,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
-98243-83-5,COC(=O)C(N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
-71626-11-4,CC(N(c1c(C)cccc1C)C(=O)CC(=O)O)C(=O)O,non-mutagenic
-177406-68-7,Fc1ccc2c(c1)sc(n2)O,non-mutagenic
-177406-68-7,Fc1ccc2c(c1)sc(n2)C(O)C,non-mutagenic
-177406-68-7,Fc1ccc2c(c1)sc(n2)C(=O)C,mutagenic
-177406-68-7,CC(OC(=O)NC(C(=O)NC(c1sc2c(n1)cc(c(c2)F)O)C)C(C)C)C,non-mutagenic
-105512-06-9,C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,non-mutagenic
-81777-89-1,O=C1N(OCC1(C)C)Cc1ccccc1Cl,non-mutagenic
-81777-89-1,O=C1NOCC1(C)C,non-mutagenic
-51338-27-3,COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,non-mutagenic
-64902-72-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,non-mutagenic
-64902-72-3,Clc1ccccc1S(=O)(=O)N,non-mutagenic
-64902-72-3,O=C(NS(=O)(=O)c1ccccc1Cl)NC(=N)/N=C(/O)\N,non-mutagenic
-1702-17-6,Clc1ccc(c(n1)C(=O)O)Cl,non-mutagenic
-122008-85-9,CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,non-mutagenic
-35367-38-5,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,non-mutagenic
-16118-49-3,CC(C(=O)NC(=O)O)OC(=O)Nc1ccccc1,non-mutagenic
-5234-68-4,O=C(C1=C(C)OCCS1)Nc1ccccc1,non-mutagenic
-5234-68-4,O=S1CCOC(=C1C(=O)N)C,non-mutagenic
-15165-67-0,OC(=O)[C@H](Oc1ccc(cc1Cl)Cl)C,non-mutagenic
-83164-33-4,Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
-83164-33-4,OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,non-mutagenic
-66215-27-8,Nc1nc(NC2CC2)nc(n1)N,non-mutagenic
-99-30-9,[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,mutagenic
-7173-51-5,CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],non-mutagenic
-333-41-5,CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,non-mutagenic
-74115-24-5,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,non-mutagenic
-57966-95-7,CCNC(=O)NC(=O)/C(=N/OC)/C#N,non-mutagenic
-85-00-7,c1cc[n+]2c(-c3cccc[n+]3CC2)c1,non-mutagenic
-85-00-7,O=C1NCC[n+]2c1cccc2,non-mutagenic
-31717-87-0,CC1OC(C)CN(C1)C1CCCCCCCCCCC1.CC(=O)O,non-mutagenic
-2439-10-3,CC(=O)O.CCCCCCCCCCCCNC(=N)N,non-mutagenic
-106325-08-0,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,non-mutagenic
-1918-00-9,COc1c(Cl)ccc(c1C(=O)O)Cl,non-mutagenic
-1918-00-9,COc1c(Cl)cc(c(c1C(=O)O)Cl)O,non-mutagenic
-66230-04-4,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
-66230-04-4,N#CC(C(c1ccc(cc1)Cl)C(C)C)c1cccc(c1)Oc1ccccc1,non-mutagenic
-66230-04-4,NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,non-mutagenic
-2593-15-9,CCOc1snc(n1)C(Cl)(Cl)Cl,non-mutagenic
-2593-15-9,CCOc1nc(ns1)C(=O)O,non-mutagenic
-180409-60-3,O=C(N=C(c1c(F)c(F)ccc1C(F)(F)F)NOCC1CC1)Cc1ccccc1,non-mutagenic
-180409-60-3,N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
-180409-60-3,NC(=N)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
-180409-60-3,NC(=O)c1c(F)c(F)ccc1C(F)(F)F,non-mutagenic
-180409-60-3,O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)CC(=O)O,non-mutagenic
-180409-60-3,O=C(N/C(=N/OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,non-mutagenic
-180409-60-3,OC(=O)C1CC1,non-mutagenic
-180409-60-3,OCC1CC1,non-mutagenic
-94361-06-5,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,non-mutagenic
-94361-06-5,OC(=O)/C=C/C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C,non-mutagenic
-94361-06-5,OC(=O)CC(C(C(c1ccc(cc1)Cl)(Cn1cncn1)O)C)O,non-mutagenic
-121552-61-2,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
-121552-61-2,Cc1cc(nc(n1)N)C1CC1,non-mutagenic
-121552-61-2,Cc1nc(Nc2cccc(c2)O)nc(c1)C1CC1,non-mutagenic
-121552-61-2,OCc1nc(N)nc(c1)C1CC1,non-mutagenic
-121552-61-2,Cc1cc(nc(n1)O)C1CC1,non-mutagenic
-121552-61-2,OCc1nc(Nc2ccccc2)nc(c1)C1CC1,non-mutagenic
-110488-70-5,COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,non-mutagenic
-50563-36-5,COCCN(c1c(C)cccc1C)C(=O)CCl,non-mutagenic
-50563-36-5,COCCN(c1c(C)cccc1C)C(=O)C(=O)O,non-mutagenic
-50563-36-5,COCCN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
-50563-36-5,[Na]OS(=O)(=O)CC(=O)Nc1c(C)cccc1C,non-mutagenic
-50563-36-5,COC(=O)CN(c1c(C)cccc1C)C(=O)CS(=O)(=O)O[Na],non-mutagenic
-50563-36-5,OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O,non-mutagenic
-50563-36-5,COCCN(c1c(C)cccc1C(=O)O)C(=O)CO,non-mutagenic
-87130-20-9,CCOc1cc(ccc1OCC)NC(=O)OC(C)C,non-mutagenic
-80844-07-1,CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
-80844-07-1,CCOc1ccc(cc1)C(COC(=O)c1cccc(c1)Oc1ccccc1)(C)C,non-mutagenic
-149961-52-4,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=O)NC,non-mutagenic
-149961-52-4,CO/N=C(\c1ccccc1CO)/C(=O)NC,non-mutagenic
-13708-85-5,[O-]P(=O)=O.[Na+].[Na+],non-mutagenic
-82657-04-3,O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1,non-mutagenic
-82560-54-1,CNC(=O)Oc1cccc2c1OC(C2)(C)C,non-mutagenic
-82560-54-1,Oc1cccc2c1OC(C2)(C)C,non-mutagenic
-1563-66-2,CNC(=O)Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
-122-39-4,c1ccc(cc1)Nc1ccccc1,non-mutagenic
-125401-92-5,COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],non-mutagenic
-125401-92-5,COc1cc(OC)[nH]c(=O)n1,non-mutagenic
-125401-92-5,COc1cc(=O)[nH]c(=O)[nH]1,non-mutagenic
-125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)Oc1nc(OC)c(c(n1)OC)O,non-mutagenic
-125401-92-5,COc1nc(nc(c1)O)Oc1cccc(c1C(=O)[O-])O.[Na+],non-mutagenic
-125401-92-5,COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)O)O,non-mutagenic
-125401-92-5,COc1cc(O)nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(OC)cc(n1)OC.[Na+],non-mutagenic
-177406-68-7,Fc1ccc2c(c1)sc(n2)c1nc2c(s1)cc(cc2)F,mutagenic
-99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC,mutagenic
-99129-21-2,CCC(=N)C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C,non-mutagenic
-99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)(O)CC(S(=O)(=O)CC)C)\CC,non-mutagenic
-99129-21-2,Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(S(=O)(=O)CC)C)\CC,mutagenic
-99129-21-2,CCc1oc2c(n1)C(=O)CC(C2)CC(S(=O)(=O)CC)C,non-mutagenic
-97780-06-8,CCOc1nc(NC(=O)N)nc(n1)NC,non-mutagenic
-97780-06-8,CCOc1nc(NC)nc(n1)N,non-mutagenic
-97780-06-8,CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
-97780-06-8,CNc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
-97780-06-8,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(N)nc(n1)O,non-mutagenic
-97780-06-8,CCOc1nc(nc(n1)N)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O,non-mutagenic
-97780-06-8,OC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
-97780-06-8,CCOc1nc(N)nc(n1)N,non-mutagenic
-13194-48-4,CCCSP(=O)(SCCC)OCC,non-mutagenic
-3347-22-6,N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,non-mutagenic
-1861-32-1,COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,non-mutagenic
-1861-32-1,OC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
-1861-32-1,COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)O,non-mutagenic
-98243-83-5,COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,non-mutagenic
-736994-63-1,N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,non-mutagenic
-736994-63-1,CNC(=O)c1cc(cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C)C(=O)O,non-mutagenic
-736994-63-1,Brc1nn(c(c1)c1nc(=O)c2c([nH]1)c(C)cc(c2)C(=O)O)c1ncccc1Cl,non-mutagenic
-736994-63-1,CNC(=O)C1=NN=C([CH]1)Br,non-mutagenic
-736994-63-1,N#Cc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
-106-24-1,OCC=C(CCC=C(C)C)C,non-mutagenic
-500008-45-7,CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
-500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)c1cc(nn1c1ncccc1Cl)Br)C,non-mutagenic
-500008-45-7,Clc1cc(C)c2c(c1)c(=O)n(c(n2)C1=NN=C([CH]1)Br)C,non-mutagenic
-500008-45-7,Clc1cc(C)c2c(c1)c(=O)n1c(n2)c(Cl)ccc1,non-mutagenic
-55285-14-8,CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,non-mutagenic
-1698-60-8,Nc1cnn(c(=O)c1Cl)c1ccccc1,mutagenic
-1698-60-8,Nc1cn[nH]c(=O)c1Cl,non-mutagenic
-1698-60-8,Cn1ncc(c(c1=O)Cl)N,non-mutagenic
-143807-66-3,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,non-mutagenic
-143807-66-3,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
-143807-66-3,O=C1CCc2c(O1)ccc(c2C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
-143807-66-3,Cc1cc(cc(c1)C(=O)O)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)C(O)CCO2,non-mutagenic
-999-81-5,ClCC[N+](C)(C)C.[Cl-],non-mutagenic
-400882-07-7,COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N,non-mutagenic
-400882-07-7,OC(=O)c1ccccc1C(F)(F)F,non-mutagenic
-400882-07-7,NC(=O)c1ccccc1C(F)(F)F,mutagenic
-128639-02-1,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
-128639-02-1,OC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,non-mutagenic
-128639-02-1,Fc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)C(=O)O,non-mutagenic
-128639-02-1,OC(=O)CCc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
-128639-02-1,OC(=O)/C=C/c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
-128639-02-1,OC(=O)C(Cc1cc(c(cc1Cl)F)n1ncn(c1=O)C(F)F)Cl,non-mutagenic
-128639-02-1,OC(=O)C(S(=O)(=O)O)Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
-128639-02-1,FC(n1c(C)n[nH]c1=O)F,non-mutagenic
-128639-02-1,OCc1nn(c(=O)n1C(F)F)c1cc(C(=O)O)c(cc1F)Cl,non-mutagenic
-128639-02-1,COc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C,non-mutagenic
-128639-02-1,OC(=O)c1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C(=O)O,non-mutagenic
-330-54-1,O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,non-mutagenic
-330-54-1,CN(C(=O)Nc1ccc(cc1)Cl)C,non-mutagenic
-330-54-1,Clc1cccc(c1)NC(=O)N(C)C,non-mutagenic
-330-54-1,CN(C(=O)Nc1cc(Cl)cc(c1)Cl)C,non-mutagenic
-101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCSC1)\CCC,non-mutagenic
-101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)(O)C1CCCS(=O)C1)\CCC,non-mutagenic
-101205-02-1,CCO/N=C(/C1=C(O)CC(CC1=O)C1CCCS(=O)C1)\CCC,non-mutagenic
-101205-02-1,OC(=O)CC(C1CCCS(=O)(=O)C1)CC(=O)O,non-mutagenic
-101205-02-1,OC(=O)CC(C1CCCS(=O)C1)CC(=O)O,non-mutagenic
-26225-79-6,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,non-mutagenic
-26225-79-6,OC(=O)C(c1cc(ccc1O)OS(=O)(=O)C)(C)C,non-mutagenic
-2921-88-2,CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,non-mutagenic
-2921-88-2,Clc1[nH]c(=O)c(cc1Cl)Cl,non-mutagenic
-10605-21-7,COC(=O)Nc1nc2c([nH]1)cccc2,mutagenic
-10605-21-7,Nc1cc2nc3ccccc3nc2cc1N,mutagenic
-10605-21-7,COC(=O)Nc1nc2c([nH]1)cc(cc2)O,non-mutagenic
-120928-09-8,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,non-mutagenic
-120928-09-8,CC(c1ccc(cc1)C(C)(C)C)O,non-mutagenic
-120928-09-8,O=c1nc[nH]c2c1cccc2,non-mutagenic
-63-25-2,CNC(=O)Oc1cccc2c1cccc2,non-mutagenic
-134098-61-6,Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,non-mutagenic
-533-74-4,CN1CN(C)CSC1=S,non-mutagenic
-533-74-4,CN=C=S,non-mutagenic
-79241-46-6,CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,non-mutagenic
-79241-46-6,O=c1ccc(c[nH]1)C(F)(F)F,mutagenic
-61-82-5,Nc1ncn[nH]1,mutagenic
-131341-86-1,N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,non-mutagenic
-131341-86-1,OC(=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
-131341-86-1,N#CC1=C(C(=O)NC1=O)c1cccc2c1OC(O2)(F)F,non-mutagenic
-131341-86-1,NC(=O)C(c1cccc2c1OC(O2)(F)F)O,non-mutagenic
-131341-86-1,N#CC1C(=O)NC(=O)C1c1cccc2c1OC(O2)(F)F,non-mutagenic
-131341-86-1,N#CC1(OC1(C(=O)N)c1cccc2c1OC(O2)(F)F)C(=O)O,non-mutagenic
-90-43-7,Oc1ccccc1c1ccccc1,mutagenic
-77-06-5,OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O,non-mutagenic
-7440-50-8,ClOCl.[Cu+2],mutagenic
-7440-50-8,[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-],mutagenic
-7440-50-8,[Cu].[Cu].O,non-mutagenic
-7440-50-8,[O-]S(=O)(=O)[O-].[Cu+2].O.O.O.O.O,non-mutagenic
-7440-50-8,[O-]c1cccc2c1nccc2.[O-]c1cccc2c1nccc2.[Cu+2],mutagenic
-7440-50-8,[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-],non-mutagenic
-7440-50-8,Cl[Cu]Cl,non-mutagenic
-101463-69-8,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
-101463-69-8,NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
-101463-69-8,Clc1cc(ccc1Oc1ccc(c(c1)F)N)C(F)(F)F,mutagenic
-2164-17-2,O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,non-mutagenic
-2164-17-2,CNC(=O)Nc1cccc(c1)C(F)(F)F,non-mutagenic
-62-73-7,COP(=O)(OC=C(Cl)Cl)OC,mutagenic
-62-73-7,[O-]P(=O)(OC)O,non-mutagenic
-119446-68-3,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,non-mutagenic
-119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)O,non-mutagenic
-119446-68-3,c1ncn[nH]1,non-mutagenic
-119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)Cn1cncn1,non-mutagenic
-119446-68-3,Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(Cn1cncn1)O,non-mutagenic
-60-51-5,CNC(=O)CSP(=S)(OC)OC,mutagenic
-60-51-5,CNC(=O)CSP(=O)(OC)OC,mutagenic
-83121-18-0,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
-83121-18-0,Fc1c(N)cc(c(c1Cl)F)Cl,non-mutagenic
-83121-18-0,NC(=O)Nc1cc(Cl)c(c(c1F)Cl)F,non-mutagenic
-77182-82-2,[O-]C(=O)C(CCP(=O)(O)C)N.[NH4+],non-mutagenic
-77182-82-2,CC(=O)NC(C(=O)O)CCP(=O)(O)C,non-mutagenic
-77182-82-2,OC(=O)CCP(=O)(O)C,non-mutagenic
-77182-82-2,OC(=O)CP(=O)(O)C,non-mutagenic
-100784-20-1,COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl,non-mutagenic
-100784-20-1,OC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C,non-mutagenic
-100784-20-1,COc1cc(OC)nc(n1)Cc1n(C)nc(c1C(=O)O)Cl,non-mutagenic
-112281-77-3,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,non-mutagenic
-112281-77-3,OC(=O)C(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
-112281-77-3,OC(=O)Cn1cncn1,non-mutagenic
-112281-77-3,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(=O)O)(F)F,non-mutagenic
-239110-15-7,Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,mutagenic
-239110-15-7,NC(=O)c1c(Cl)cccc1Cl,non-mutagenic
-239110-15-7,OC(=O)c1ncc(cc1Cl)C(F)(F)F,non-mutagenic
-239110-15-7,NC(=O)c1c(Cl)ccc(c1Cl)O,non-mutagenic
-239110-15-7,CS(=O)c1cc(cnc1C(=O)O)C(F)(F)F,non-mutagenic
-239110-15-7,OC(=O)c1ccc(cc1S(=O)(=O)O)C(F)(F)F,non-mutagenic
-239110-15-7,Oc1ncc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
-335104-84-2,O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
-335104-84-2,OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,non-mutagenic
-335104-84-2,O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O,non-mutagenic
-335104-84-2,OCc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)O,non-mutagenic
-335104-84-2,O=C1CCCc2c1c(=O)c1c(o2)c(COCC(F)(F)F)c(cc1)S(=O)(=O)C,non-mutagenic
-907204-31-3,Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F,non-mutagenic
-907204-31-3,Cn1nc(c(c1)C(=O)O)C(F)F,non-mutagenic
-907204-31-3,FC(C1=C(C=N[N]1)C(=O)O)F,non-mutagenic
-907204-31-3,OC[C@H]1O[C@@H](On2nc(c(c2)C(=O)Nc2ccccc2c2cc(F)c(c(c2)F)F)C(F)F)[C@@H]([C@H]([C@@H]1O)O)O,non-mutagenic
-79277-27-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,non-mutagenic
-79277-27-3,COc1nc(C)nc(n1)N,non-mutagenic
-79277-27-3,OC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
-79277-27-3,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
-79277-27-3,NC(=O)Nc1nc(C)nc(n1)C(=O)C,non-mutagenic
-79277-27-3,O=C1NS(=O)(=O)c2c1scc2,non-mutagenic
-79277-27-3,Cc1nc(nc(n1)O)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O,non-mutagenic
-79277-27-3,COC(=O)c1sccc1S(=O)(=O)N,non-mutagenic
-153719-23-4,[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,non-mutagenic
-153719-23-4,[O-][N+](=O)NC(=NC)NCc1cnc(s1)Cl,non-mutagenic
-153719-23-4,CN1COCN(C1=N)Cc1cnc(s1)Cl,non-mutagenic
-10605-21-7,Nc1nc2c([nH]1)cccc2,non-mutagenic
-133-07-3,ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,mutagenic
-145701-23-1,COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,non-mutagenic
-145701-23-1,Fc1cccc(c1NS(=O)(=O)c1nn2c(n1)c(F)cnc2O)F,non-mutagenic
-145701-23-1,OC(=O)c1n[nH]c(n1)S(=O)(=O)N,non-mutagenic
-145701-23-1,NS(=O)(=O)c1ncn[nH]1,non-mutagenic
-82560-54-1,Oc1cccc2c1OC(C2O)(C)C,non-mutagenic
-116255-48-2,Clc1ccc(c(c1)Cl)C1(C=CCO1)Cn1cncn1,non-mutagenic
-131860-33-8,N#Cc1ccccc1Oc1ncnc(c1)Oc1ccccc1C(=O)O,non-mutagenic
-98243-83-5,COC(=O)[C@H](N(c1c(C)cccc1C)C(=O)CC(=O)O)C,non-mutagenic
-98243-83-5,COC(=O)C(N(c1c(C)cccc1C(=O)O)C(=O)CC(=O)O)C,non-mutagenic
-98243-83-5,OC(=O)CC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
-69327-76-0,CC(N1C(=O)SCN(C1=O)c1ccccc1)C,non-mutagenic
-69327-76-0,CC(N(C(=O)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
-69327-76-0,CC(NC(=O)Nc1ccccc1)C,non-mutagenic
-69327-76-0,CC(N(C(=S)NC(C)(C)C)C(=O)Nc1ccccc1)C,non-mutagenic
-128639-02-1,OCc1nn(c(=O)n1C(F)F)c1cc(CCC(=O)O)c(cc1F)Cl,non-mutagenic
-99129-21-2,CCS(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
-99129-21-2,CCS(=O)(=O)C(CC(CC(=O)O)CC(=O)O)C,non-mutagenic
-736994-63-1,Brc1nn(c(c1)C(=O)N)c1ncccc1Cl,non-mutagenic
-122008-85-9,C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc(cc1F)C(=O)O,non-mutagenic
-35554-44-0,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,non-mutagenic
-81335-37-7,CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,non-mutagenic
-138261-41-3,[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
-125225-28-7,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,non-mutagenic
-143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,non-mutagenic
-143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1CO)/C(=O)O,non-mutagenic
-143390-89-0,CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O,non-mutagenic
-143390-89-0,CO/N=C(\c1ccccc1COc1cc(O)ccc1C)/C(=O)O,non-mutagenic
-,CC(OC(=O)NC(C(=O)NC(c1ccc(cc1)C)C)C(C)C)C,non-mutagenic
-82558-50-7,CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,non-mutagenic
-,Cc1ccc(cc1)C(N)C,non-mutagenic
-138261-41-3,[O-][N+](=O)NC1=NCC(N1Cc1ccc(nc1)Cl)O,non-mutagenic
-138261-41-3,[O-][N+](=O)NC1=NC(CN1Cc1ccc(nc1)Cl)O,non-mutagenic
-138261-41-3,[O-][N+](=O)Nc1nccn1Cc1ccc(nc1)Cl,non-mutagenic
-138261-41-3,O=N/N=C/1\NCCN1Cc1ccc(nc1)Cl,non-mutagenic
-82558-50-7,CCc1noc(c1)NC(=O)c1c(OC)cccc1OC,non-mutagenic
-82558-50-7,COc1cccc(c1C(=O)N)OC,non-mutagenic
-2164-08-1,O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,non-mutagenic
-7720-78-7,[O-]S(=O)(=O)[O-].[Fe+2],non-mutagenic
-143390-89-0,CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)O,non-mutagenic
-881685-58-1,CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,non-mutagenic
-881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@@H]1CC[C@H]2[C@@H]1C(O)(C)C)C(F)F,non-mutagenic
-881685-58-1,Cn1nc(c(c1)C(=O)Nc1cccc2c1[C@H]1CC[C@@H]2[C@H]1C(O)(C)C)C(F)F,non-mutagenic
-121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,non-mutagenic
-133-32-4,OC(=O)CCCc1c[nH]c2c1cccc2,non-mutagenic
-108-62-3,CC1OC(C)OC(OC(O1)C)C,non-mutagenic
-3060-89-7,CON(C(=O)Nc1ccc(cc1)Br)C,non-mutagenic
-137641-05-5,Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,non-mutagenic
-34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(C)C,mutagenic
-1918-02-1,OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,non-mutagenic
-95737-68-1,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,non-mutagenic
-52888-80-9,CCCN(C(=O)SCc1ccccc1)CCC,non-mutagenic
-688046-61-9,COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,non-mutagenic
-688046-61-9,[CH2]OC1C(=C(O)C=C([C]1C(=O)c1c(OC)ncc(c1C)Cl)C)OC,non-mutagenic
-96489-71-3,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,non-mutagenic
-96489-71-3,OC(=O)C(c1ccc(cc1)CSc1cnn(c(=O)c1Cl)C(C)(C)C)(C)C,non-mutagenic
-131-72-6,CCCCCCC(c1cc(cc(c1OC(=O)C=CC)[N+](=O)[O-])[N+](=O)[O-])C,non-mutagenic
-24307-26-4,C[N+]1(C)CCCCC1.[Cl-],non-mutagenic
-24307-26-4,OC1CC[N+](CC1)(C)C.[Cl-],non-mutagenic
-23135-22-0,CNC(=O)O/N=C(/C(=O)N(C)C)\SC,non-mutagenic
-23135-22-0,CN(C(=O)C#N)C,non-mutagenic
-129630-19-9,CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C,non-mutagenic
-16752-77-5,CNC(=O)ON=C(SC)C,non-mutagenic
-220899-03-6,COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,non-mutagenic
-127277-53-6,CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].CCC(=C1C(=O)CC(CC1=O)C(=O)O)[O-].[Ca+2],non-mutagenic
-189278-12-4,CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,non-mutagenic
-189278-12-4,CCCn1c(OCCC)nc2c(c1=O)cccc2,non-mutagenic
-53112-28-0,Cc1cc(C)nc(n1)Nc1ccccc1,non-mutagenic
-53112-28-0,Cc1cc(C)nc(n1)N,non-mutagenic
-19666-30-9,CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,mutagenic
-2032-65-7,CNC(=O)Oc1cc(C)c(c(c1)C)SC,non-mutagenic
-8003-34-7,C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,non-mutagenic
-41394-05-2,Cc1nnc(c(=O)n1N)c1ccccc1,non-mutagenic
-41394-05-2,Cc1n[n+]([O-])c(c(=O)n1N)c1ccccc1,mutagenic
-70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,non-mutagenic
-374726-62-2,C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,non-mutagenic
-374726-62-2,C#CCOC(c1ccc(cc1)Cl)C(=O)NCCC(=O)O,non-mutagenic
-103055-07-8,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,non-mutagenic
-103055-07-8,FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F,non-mutagenic
-139528-85-1,COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
-139528-85-1,NC1=NN=C([N]1)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
-139528-85-1,COc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
-139528-85-1,Oc1cc(O)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,non-mutagenic
-139968-49-3,N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F,non-mutagenic
-139968-49-3,N#Cc1ccc(cc1)C1(O)N(C(=O)NN=C1c1cccc(c1)C(F)(F)F)c1ccc(cc1)OC(F)(F)C,non-mutagenic
-139968-49-3,OC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
-139968-49-3,N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F,non-mutagenic
-139968-49-3,N#Cc1ccc(cc1)C(=O)O,non-mutagenic
-422556-08-9,COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
-422556-08-9,COc1nc2nc(nn2c(c1Cl)O)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,non-mutagenic
-422556-08-9,COc1nccc(c1S(=O)(=O)O)C(F)(F)F,non-mutagenic
-422556-08-9,COc1nccc(c1S(=O)(=O)N)C(F)(F)F,non-mutagenic
-178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O,non-mutagenic
-178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1nccc1S(=O)(=O)O)O,non-mutagenic
-178928-70-6,Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=O)O,non-mutagenic
-178928-70-6,Clc1ccccc1C(C(C1(Cl)CC1)(Cn1cncn1)O)O,non-mutagenic
-178928-70-6,CC(=O)OC(C(C1(Cl)CC1)(Cn1cncn1)O)c1ccccc1Cl,non-mutagenic
-178928-70-6,OCC(C1(Cl)CC1)(Cc1ccccc1Cl)O,non-mutagenic
-219714-96-2,COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,non-mutagenic
-219714-96-2,COc1cnc(n2c1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)O,non-mutagenic
-219714-96-2,FC(COc1cccc(c1S(=O)(=O)Nc1nnc([nH]1)C(=O)O)C(F)(F)F)F,non-mutagenic
-219714-96-2,FC(COc1cccc(c1S(=O)(=O)NC1=NN=C[N]1)C(F)(F)F)F,non-mutagenic
-55512-33-9,CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,non-mutagenic
-55512-33-9,Clc1nnc(c(c1)O)c1ccccc1,non-mutagenic
-55512-33-9,COc1cc(Cl)nnc1c1ccccc1,non-mutagenic
-94125-34-5,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
-94125-34-5,NC(=N)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,non-mutagenic
-94125-34-5,FC(CCc1ccccc1S(=O)(=O)N)(F)F,non-mutagenic
-179101-81-6,ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1cccc(n1)C(F)(F)F)Cl,non-mutagenic
-179101-81-6,O=c1[nH]cc(cc1O)C(F)(F)F,mutagenic
-19044-88-3,CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,non-mutagenic
-91465-08-6,N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
-91465-08-6,Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
-91465-08-6,Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)O)/C(F)(F)F,non-mutagenic
-91465-08-6,NC(=O)C(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,non-mutagenic
-91465-08-6,N#CC(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
-91465-08-6,OCc1cccc(c1)Oc1ccccc1,non-mutagenic
-91465-08-6,OC(=O)C(c1cccc(c1)Oc1ccccc1)O,non-mutagenic
-123312-89-0,CC1=NNC(=O)N(C1)N=Cc1cccnc1,non-mutagenic
-123312-89-0,CC1=NNC(=O)N(C1)N,non-mutagenic
-123312-89-0,O=Cc1cccnc1,non-mutagenic
-111479-05-1,O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCO/N=C(\C)/C,non-mutagenic
-25606-41-1,CCCOC(=O)NCCC[NH+](C)C.[Cl-],non-mutagenic
-21087-64-9,CSc1nnc(c(=O)n1N)C(C)(C)C,non-mutagenic
-21087-64-9,O=c1[nH]c(=O)[nH]nc1C(C)(C)C,non-mutagenic
-55219-65-3,NC(C(=O)O)Cc1ncn[nH]1,non-mutagenic
-67747-09-5,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
-67747-09-5,CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
-67747-09-5,CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl,non-mutagenic
-23103-98-2,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,non-mutagenic
-23103-98-2,CNc1nc(C)c(c(n1)O)C,non-mutagenic
-23103-98-2,CN(c1nc(C)c(c(n1)O)C)C,non-mutagenic
-29232-93-7,CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,mutagenic
-141112-29-0,O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,non-mutagenic
-141112-29-0,N#CC(C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C(=O)C1CC1,non-mutagenic
-141112-29-0,OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F,non-mutagenic
-243973-20-8,CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,non-mutagenic
-243973-20-8,CCc1cc(C)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
-243973-20-8,CCc1cc(cc(c1c1c(O)n2n(c1=O)CCOCC2)CC)C(=O)O,non-mutagenic
-243973-20-8,CCc1cc(CO)cc(c1C1(O)C(=O)N2N(C1=O)CCOCC2)CC,non-mutagenic
-66063-05-6,Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,non-mutagenic
-66063-05-6,Clc1ccc(cc1)CNC1CCCC1,non-mutagenic
-2310-17-0,CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,non-mutagenic
-2310-17-0,Clc1ccc2c(c1)oc1-c(n2)cc(c(=O)c1)N,mutagenic
-494793-67-8,CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C,non-mutagenic
-494793-67-8,CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)CC(O)(C)C,non-mutagenic
-494793-67-8,O=C(c1c(C)nn(c1F)C)Nc1ccccc1C(=O)C,non-mutagenic
-42874-03-3,CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,mutagenic
-76738-62-0,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,non-mutagenic
-76738-62-0,OC(C(=O)O)Cn1cncn1,non-mutagenic
-213464-77-8,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,non-mutagenic
-213464-77-8,O=C(c1ccccc1NS(=O)(=O)O)N(C)C,non-mutagenic
-213464-77-8,COc1nc(NC(=O)N)nc(c1)OC,non-mutagenic
-213464-77-8,COc1nc(NC(=O)NOS(=O)Nc2ccccc2C(=O)N(C)C)nc(c1)O,non-mutagenic
-732-11-6,COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,mutagenic
-,[O-]P([O-])[O-].[K+].[K+].[K+],non-mutagenic
-39148-24-8,[O-][P+](=O)OCC.[O-][P+](=O)OCC.[O-][P+](=O)OCC.[Al+3],non-mutagenic
-39148-24-8,OP(O)O,non-mutagenic
-301-12-2,CCS(=O)CCSP(=O)(OC)OC,mutagenic
-88671-89-0,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,non-mutagenic
-88671-89-0,N#CC(c1ccc(cc1)Cl)(Cn1cncn1)CC(=O)O,non-mutagenic
-67129-08-2,ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
-67129-08-2,NC(=O)C(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
-67129-08-2,O=C(N(c1c(C)cccc1C)Cn1cccn1)CS(=O)(=O)O,non-mutagenic
-67129-08-2,[Na]OS(=O)(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
-67129-08-2,O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O,non-mutagenic
-67129-08-2,CS(=O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
-67129-08-2,OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1,non-mutagenic
-67129-08-2,O=S(CC(C(=O)O)O)CC(=O)N(c1c(C)cccc1C)Cn1cccn1,non-mutagenic
-66246-88-6,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,non-mutagenic
-125116-23-6,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,non-mutagenic
-104206-82-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,mutagenic
-104206-82-8,O=N(=O)c1cc(ccc1C(=O)O)S(=O)(=O)C,non-mutagenic
-104206-82-8,OC(=O)c1ccc(cc1N)S(=O)(=O)C,non-mutagenic
-137-42-8,[S-]C(=S)NC.[Na+],mutagenic
-137-42-8,CN=C=O,non-mutagenic
-15299-99-7,CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,non-mutagenic
-15299-99-7,OC(=O)C(Oc1cccc2c1cccc2)C,non-mutagenic
-,CC1=CC[C@@H](CC1)C(=C)C,non-mutagenic
-15299-99-7,O=C1C=C(O)c2c(C1=O)cccc2,non-mutagenic
-34123-59-6,CNC(=O)Nc1ccc(cc1)C(C)C,non-mutagenic
-74223-64-6,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,non-mutagenic
-74223-64-6,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N,non-mutagenic
-74223-64-6,COC(=O)c1ccccc1S(=O)(=O)N,non-mutagenic
-111991-09-4,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
-111991-09-4,CN(C(=O)c1cccnc1S(=O)(=O)N)C,non-mutagenic
-111991-09-4,NC(=N)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
-111991-09-4,O=C(NS(=O)(=O)c1ncccc1C(=O)N(C)C)NC(=O)N,non-mutagenic
-111991-09-4,CNC(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
-111991-09-4,COc1nc(nc(c1)O)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,non-mutagenic
-70630-17-0,COCC(=O)N(c1c(C)cccc1C(=O)O)C(C(=O)O)C,non-mutagenic
-70630-17-0,COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C,non-mutagenic
-70630-17-0,COCC(=O)Nc1c(C)cccc1C,non-mutagenic
-5915-41-3,CCNc1nc(Cl)nc(n1)NC(C)(C)C,non-mutagenic
-5915-41-3,Nc1nc(nc(n1)O)NC(C)(C)C,non-mutagenic
-5915-41-3,CCNc1nc(O)nc(n1)NC(C)(C)C,non-mutagenic
-5915-41-3,Nc1nc(N)nc(n1)Cl,non-mutagenic
-5915-41-3,Nc1nc(nc(n1)Cl)NC(C)(C)C,non-mutagenic
-5915-41-3,Oc1nc2NC(C(n2c(=O)n1)O)(C)C,non-mutagenic
-5915-41-3,CC(Nc1nc(O)nc(n1)O)(C)C,non-mutagenic
-5915-41-3,Cn1c(O)nc(nc1=O)NC(C)(C)C,non-mutagenic
-121-75-5,CCOC(=O)CC(C(=O)O)SP(=S)(OC)OC,non-mutagenic
-121-75-5,COP(=S)(SC(C(=O)O)CC(=O)O)OC,non-mutagenic
-121-75-5,CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)O,non-mutagenic
-70630-17-0,Cc1cccc(c1N)C,non-mutagenic
-3060-89-7,CNC(=O)Nc1ccc(cc1)Br,non-mutagenic
-3060-89-7,NC(=O)Nc1ccc(cc1)Br,non-mutagenic
-3060-89-7,CONC(=O)Nc1ccc(cc1)Br,non-mutagenic
-15299-99-7,Oc1cccc2c1cccc2,non-mutagenic
-213464-77-8,COc1cc(O)nc(n1)NC(=O)N,non-mutagenic
-34123-59-6,OCC(c1ccc(cc1)NC(=O)N(C)C)C,non-mutagenic
-34123-59-6,O=C(N(C)C)Nc1ccc(cc1)C(O)(C)C,non-mutagenic
-34123-59-6,CC(c1ccc(cc1)NC(=O)N)C,non-mutagenic
-34123-59-6,CC(c1ccc(cc1)NC(=O)N(C)C)C(=O)O,non-mutagenic
-16672-87-0,ClCCP(=O)(O)O,non-mutagenic
-16672-87-0,OCCP(=O)(O)O,non-mutagenic
-21293-29-8,OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C,non-mutagenic
-7681-52-9,[O-]Cl.[Na+],mutagenic
-2699-79-8,FS(=O)(=O)F,non-mutagenic
-99105-77-8,O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,mutagenic
-99105-77-8,OC(=O)c1ccc(cc1Cl)S(=O)(=O)C,non-mutagenic
-141776-32-1,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,non-mutagenic
-141776-32-1,CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=N)N)cccc2,non-mutagenic
-141776-32-1,CCS(=O)(=O)c1nc2n(c1S(=O)(=O)NC(=O)NC(=O)N)cccc2,non-mutagenic
-107534-96-3,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,non-mutagenic
-119168-77-3,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,non-mutagenic
-119168-77-3,CCc1nn(c(c1Cl)C(=O)Nc1ccc(cc1)C(C(=O)O)(C)C)C,non-mutagenic
-119168-77-3,CCc1nn(c(c1Cl)C(=O)N)C,non-mutagenic
-148-79-8,c1scc(n1)c1nc2c([nH]1)cccc2,non-mutagenic
-89-83-8,Cc1ccc(c(c1)O)C(C)C,non-mutagenic
-57018-04-9,COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC,non-mutagenic
-210631-68-8,Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C,mutagenic
-210631-68-8,OC(=O)c1ccc(c(c1C)C1=NOCC1)S(=O)(=O)C,non-mutagenic
-72459-58-6,Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,non-mutagenic
-101200-48-0,COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,non-mutagenic
-52-68-6,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,non-mutagenic
-55335-06-3,OC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
-55335-06-3,CCCCOCCOC(=O)COc1nc(Cl)c(cc1Cl)Cl,non-mutagenic
-99387-89-0,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,non-mutagenic
-95266-40-3,CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,non-mutagenic
-95266-40-3,OC(=O)C(CC(=O)O)CC(=O)O,non-mutagenic
-95266-40-3,O=C(/C=C(/C1CC1)\O)CC(C(=O)O)CC(=O)O,non-mutagenic
-95266-40-3,O=C(c1c(O)cc(cc1O)C(=O)O)C1CC1,non-mutagenic
-131983-72-7,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,non-mutagenic
-131983-72-7,O[C@@H](C1/C(=C/c2ccc(cc2)Cl)/[C@@H](CC1(C)C)O)Cn1cncn1,non-mutagenic
-131983-72-7,OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,non-mutagenic
-283159-90-0,COC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
-283159-90-0,OC(=O)CC(c1ccc(cc1)Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,non-mutagenic
-1582-09-8,CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,non-mutagenic
-130561-48-7,COCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
-130561-48-7,OCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O,non-mutagenic
-82097-50-5,ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,non-mutagenic
-82097-50-5,COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)O,non-mutagenic
-87820-88-0,CCONC(=C1C(=O)CC(CC1=O)c1c(C)cc(cc1C)C)CC,non-mutagenic
-122931-48-0,COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,non-mutagenic
-122931-48-0,CCS(=O)(=O)c1cccnc1S(=O)(=O)N,non-mutagenic
-122931-48-0,COc1cc(OC)nc(n1)N(c1ncccc1S(=O)(=O)CC)C(=O)N,non-mutagenic
-935545-74-7,CCO[C@H]1[C@@H](OC)[C@H](OC2C[C@@H]3[C@@H](C2)[C@@H]2C=C4C([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,non-mutagenic
-935545-74-7,CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)OC2CC[C@@H]([C@H](O2)C)NC)O[C@H]([C@@H]1OC)C,non-mutagenic
-935545-74-7,O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2CC[C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C(=O)[C@@H]1C,non-mutagenic
-935545-74-7,O=CN[C@H]1CC[C@@H](O[C@@H]1C)OC1CCC[C@H](CC)OC(=O)C[C@@H]2C(=C[C@@H]3[C@H]2C=C([C@H]2[C@H]3C[C@@H](C2)OC2O[C@@H](C)[C@@H]([C@H]([C@H]2OC)OCC)OC)C)C(=O)[C@@H]1C,non-mutagenic
-2797-51-5,NC1=C(Cl)C(=O)c2c(C1=O)cccc2,non-mutagenic
-2303-17-5,CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,mutagenic
-2303-17-5,ClC(=C(Cl)Cl)CS(=O)(=O)O,non-mutagenic
-317815-83-1,COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,non-mutagenic
-317815-83-1,COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1c(C)scc1C(=O)O,non-mutagenic
-317815-83-1,COC(=O)c1csc(c1S(=O)(=O)N)C,non-mutagenic
-317815-83-1,COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc([nH]c1=O)OC)C,non-mutagenic
-64628-44-0,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,non-mutagenic
-64628-44-0,FC(Oc1ccc(cc1)N)(F)F,non-mutagenic
-131807-57-3,O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,non-mutagenic
-100646-51-3,CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,non-mutagenic
-119738-06-6,Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,non-mutagenic
-173159-57-4,O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C,non-mutagenic
-102851-06-9,N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
-102851-06-9,Nc1ccc(cc1Cl)C(F)(F)F,non-mutagenic
-102851-06-9,CC(C(C(=O)O)Nc1ccc(cc1Cl)C(F)(F)F)C,non-mutagenic
-102851-06-9,N#CC(C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F)c1cccc(c1)Oc1ccccc1,non-mutagenic
-67233-85-6,COc1ccc(cc1[O-])[N+](=O)[O-].[Na+],non-mutagenic
-824-39-5,[O-][N+](=O)c1ccccc1[O-].[Na+],non-mutagenic
-824-78-2,[O-]c1ccc(cc1)[N+](=O)[O-].[Na+],non-mutagenic
-148477-71-8,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,non-mutagenic
-731-27-1,OC[C@H]1O[C@@H](OCc2ccc(cc2)NS(=O)(=O)N(C)C)C[C@@H]([C@@H]([C@@H]1O)O)O,non-mutagenic
-731-27-1,Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,non-mutagenic
-731-27-1,OCc1ccc(cc1)NS(=O)(=O)N(C)C,non-mutagenic
-731-27-1,OCC1OC(Oc2cc(C)ccc2NS(=O)(=O)N(C)C)C(C(C1O)O)O,non-mutagenic
-731-27-1,Cc1ccc(c(c1)O)NS(=O)(=O)N(C)C,non-mutagenic
-283594-90-1,O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,non-mutagenic
-118134-30-8,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,non-mutagenic
-118134-30-8,CCC[N+](CC1COC2(O1)CCC(CC2)C(C)(C)C)(CC)[O-],non-mutagenic
-126833-17-8,O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,non-mutagenic
-203313-25-1,CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,non-mutagenic
-203313-25-1,COC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
-203313-25-1,OC1CCC2(CC1)NC(=O)C(C2=O)(O)c1cc(C)ccc1C,non-mutagenic
-203313-25-1,OC1CCC2(CC1)NC(=O)C(C2O)(O)c1cc(C)ccc1C,non-mutagenic
-203313-25-1,COC1CCC2(CC1)NC(=O)C(C2O)c1cc(C)ccc1C,non-mutagenic
-79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
-79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])O)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,mutagenic
-79622-59-6,Clc1cc(cnc1Nc1c(cc(c(c1N)Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,non-mutagenic
-161326-34-7,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
-161326-34-7,O=C1NC(=O)N[C@@]1(C)c1ccccc1,non-mutagenic
-161326-34-7,O=C1N[C@@](C(=O)N1Nc1ccccc1)(C)c1ccccc1,non-mutagenic
-161326-34-7,CSC1=N[C@@](C(=O)N1)(C)c1ccccc1,non-mutagenic
-72490-01-8,CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,non-mutagenic
-22224-92-6,CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,non-mutagenic
-13356-08-6,CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,non-mutagenic
-122-14-5,COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,mutagenic
-67564-91-4,CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C,non-mutagenic
-272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
-272451-65-7,O=C(c1ccccc1C(=O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F)NC(CS(=O)(=O)C)(C)C,non-mutagenic
-272451-65-7,O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)O)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,non-mutagenic
-158062-67-0,N#CCNC(=O)c1cnccc1C(F)(F)F,non-mutagenic
-158062-67-0,OC(=O)c1cnccc1C(F)(F)F,non-mutagenic
-158062-67-0,NC(=O)c1cnccc1C(F)(F)F,non-mutagenic
-158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)O,non-mutagenic
-158062-67-0,O=C(c1cnccc1C(F)(F)F)NCC(=O)N,non-mutagenic
-158062-67-0,Oc1ncc(c(c1)C(F)(F)F)C(=O)O,non-mutagenic
-361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,non-mutagenic
-361377-29-9,CO/N=C(\c1ccccc1Oc1ncnc(c1F)O)/C1=NOCCO1,non-mutagenic
-67306-00-7,CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,non-mutagenic
-67306-00-7,CC(C[N+]1([O-])CCCCC1)Cc1ccc(cc1)C(C)(C)C,non-mutagenic
-136426-54-5,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,non-mutagenic
-136426-54-5,Clc1ccc(c(c1)Cl)n1c(=O)[nH]c2c(c1=O)cc(cc2)F,non-mutagenic
-103361-09-7,C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,non-mutagenic
-90717-03-6,Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,non-mutagenic
-90717-03-6,OC(=O)c1c(Cl)ccc2c1nc(O)c(c2)C,non-mutagenic
-90717-03-6,OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl,mutagenic
-946578-00-3,N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
-946578-00-3,NC(=O)N=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,non-mutagenic
-946578-00-3,CC(c1ccc(nc1)C(F)(F)F)O,non-mutagenic
-946578-00-3,CCc1ccc(nc1)C(F)(F)F,non-mutagenic
-946578-00-3,CC(S(=O)(=N)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
-946578-00-3,CC(S(=O)(=O)C)c1ccc(nc1)C(F)(F)F,non-mutagenic
-61213-25-0,ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,non-mutagenic
-23422-53-9,CNC(=O)Oc1cccc(c1)N=CN(C)C.Cl,non-mutagenic
-3878-19-1,c1coc(c1)c1nc2c([nH]1)cccc2,non-mutagenic
-71283-80-2,CCOC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
-71283-80-2,CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,non-mutagenic
-81406-37-3,CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C,non-mutagenic
-10045-86-0,[O-]P(=O)([O-])[O-].[Fe+3],non-mutagenic
-874967-67-6,Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,non-mutagenic
-66332-96-5,CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,non-mutagenic
-658066-35-4,Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,non-mutagenic
-78587-05-0,C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,C[C@@H]1N(C(=O)N)C(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,O=C1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,O[C@H]1CCCC[C@@H]1NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,O[C@@H]1CC[C@H](CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,OC1CCCC(C1)NC(=O)N1C(=O)SC(C1C)c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,C[C@@H]1NC(=O)S[C@H]1c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,O[C@@H]1CC[C@@H](CC1)NC(=O)N1C(=O)S[C@H]([C@@H]1C)c1ccc(cc1)Cl,non-mutagenic
-78587-05-0,O=C1CCC(CC1)NC(=O)N1C(=O)S[C@@H]([C@H]1C)c1ccc(cc1)Cl,non-mutagenic
-114369-43-6,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,non-mutagenic
-114369-43-6,Clc1ccc(cc1)[C@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
-114369-43-6,Clc1ccc(cc1)[C@@H]1OC(=O)[C@@](C1)(Cn1cncn1)c1ccccc1,non-mutagenic
-144740-54-5,COc1nc(nc(c1)OC)[N-]C(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F.[Na+],non-mutagenic
-144740-54-5,COc1cc(OC)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
-144740-54-5,COc1cc(O)nc(n1)n1c(=O)[nH]c(=O)c2c1nc(cc2)C(F)(F)F,non-mutagenic
-144740-54-5,OC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
-144740-54-5,COC(=O)c1ccc(nc1S(=O)(=O)N)C(F)(F)F,non-mutagenic
-112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
-112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(=O)C,non-mutagenic
-112410-23-8,O=C(c1ccc(cc1)C(=O)O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
-112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)CO,non-mutagenic
-112410-23-8,O=C(c1ccc(cc1)C(=O)C)NN(C(C)(C)C)C(=O)c1cc(cc(c1)C(=O)O)C(=O)O,non-mutagenic
-112410-23-8,OC(=O)Cc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,non-mutagenic
-112410-23-8,Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc(cc1)C(O)C,non-mutagenic
-112410-23-8,CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C=O,non-mutagenic
-79538-32-2,O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,non-mutagenic
-120068-37-3,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,N#Cc1nn(c(c1SC(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,N#Cc1nn(c(c1S(=O)(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,N#Cc1nn(c(c1C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,N#Cc1nn(c(c1S(=O)(=O)O)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,OC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-120068-37-3,NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,non-mutagenic
-10004-44-1,Cc1cc(=O)[nH]o1,non-mutagenic
-55219-65-3,OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,non-mutagenic
-76674-21-0,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,non-mutagenic
-473798-59-3,C=CCSC(=O)n1c(N)c(c(=O)n1C(C)C)c1ccccc1C,non-mutagenic
-473798-59-3,Cc1ccccc1c1c(N)[nH]n(c1=O)C(C)C,non-mutagenic
-95977-29-0,OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
-95977-29-0,COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,non-mutagenic
-95977-29-0,O=c1[nH]cc(cc1Cl)C(F)(F)F,non-mutagenic
-95977-29-0,Cn1cc(cc(c1=O)Cl)C(F)(F)F,non-mutagenic
-126535-15-7,COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,non-mutagenic
-126535-15-7,Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,non-mutagenic
-126535-15-7,CNc1nc(OCC(F)(F)F)nc(n1)N,non-mutagenic
-126535-15-7,FC(COc1nc(N)nc(n1)N)(F)F,non-mutagenic
-126535-15-7,O=C1NS(=O)(=O)c2c1cccc2C,non-mutagenic
-1071-83-6,OC(=O)CNCP(=O)(O)O,non-mutagenic
-1071-83-6,NCP(=O)(O)O,non-mutagenic
-96525-23-4,CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,non-mutagenic
-96525-23-4,OC(=O)C(F)(F)F,non-mutagenic
-59669-26-0,CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,non-mutagenic
diff --git a/data/parts/efsa.tsv b/data/parts/efsa.tsv
index 2a2c848..e69de29 100644
--- a/data/parts/efsa.tsv
+++ b/data/parts/efsa.tsv
@@ -1,18425 +0,0 @@
-"SUB_NAME" "SUB_ECSUBINVENTENTRYREF" "SUB_CASNUMBER" "SUB_TYPE" "QUALIFIER" "COM_NAME" "COM_ECSUBINVENTENTRYREF" "COM_CASNUMBER" "IUPACNAME" "COMPARAMNAME" "MOLECULARFORMULA" "SMILESNOTATION" "INCHI" "COM_TYPE" "COM_STRUCTURESHOWN" "SMILESNOTATIONSOURCE" "INCHI_NOTATIONSOURCE" "GENOTOX_ENDPOINT" "TESTTYPE" "METHOD_TYPE" "GUIDELINE_QUALIFIER" "GENOTOXGUIDELINEFULLTXT" "DEVIATION" "ACCEPTABILITY" "SPECIES" "STRAIN" "NUMBER_INDIVIDUALS" "SEX" "ROUTE" "EXP_PERIOD" "EXPPERIODUNIT" "CONTROL" "MET_INDICATOR" "RESULTS" "MOUSELYMPHTEST" "INVIVOTISSUEEXP" "DARAuthor" "DARTitle" "DARYear" "OpinionType" "OpinionAuthor" "OpinionTitle" "PUBLICATIONDATE" "OpinionPubYear" "DOI"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Sprague-Dawley" "4" "Male" "oral: gavage" "4" "h" "yes" "not applicable" "Negative" "" "" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "single chemical entity" "Component is identical to the substance" "1,4-Dimethylnaphthalene" "209-335-9" "571-58-4" "1,4-dimethylnaphthalene" "Not in list" "C12H12" "Cc1ccc(C)c2ccccc12" "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Sprague-Dawley" "4" "Male" "oral: gavage" "14" "h" "yes" "not applicable" "Negative" "" "" "RMS: The Netherlands" "1,4-Dimethylnaphthalene (Final Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1,4-dimethylnaphthalene." "41565" "2013" "doi:10.2903/j.efsa.2013.3229"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "intraperitoneal" "48" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"1-Methylcyclopropene" "" "3100-04-7" "single chemical entity" "Component is identical to the substance" "1-Methylcyclopropene" "" "3100-04-7" "1-methylcyclopropene" "1-methylcyclopropene" "C4H6" "CC1=CC1" "InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "intraperitoneal" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "1-Methylcyclopropene" "2003" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance 1-methylcyclopropene" "38484" "2005" "doi:10.2903/j.efsa.2005.30r"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "with" "Positive" "small colonies" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "without" "Negative" "no information" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "Equivalent or similar to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "Yes" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "genome mutation" "mitotic recombination in Saccharomyces cerevisiae" "in vitro" "According to" "OECD Guideline 481 (Genetic Toxicology: Saccharomyces cerevisiae, Mitotic Recombination Assay)" "No" "Acceptable" "Saccharomyces cerevisiae (as organism)" "D6" "" "" "Not reported" "" "" "no data" "with" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "genome mutation" "mitotic recombination in Saccharomyces cerevisiae" "in vitro" "Equivalent or similar to" "OECD Guideline 481 (Genetic Toxicology: Saccharomyces cerevisiae, Mitotic Recombination Assay)" "Yes" "Acceptable" "Saccharomyces cerevisiae (as organism)" "D6" "" "" "Not reported" "" "" "no data" "without" "Negative" "" "" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "intraperitoneal" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "intraperitoneal" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "single chemical entity" "Component is identical to the substance" "2-(1-Naphthyl)acetamide" "201-704-2" "86-86-2" "2-naphthalen-1-ylacetamide" "Not in list" "C12H11NO" "NC(=O)Cc1cccc2ccccc12" "InChI=1/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "intraperitoneal" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: France" "Naphthaleneacetamide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 2-(1-naphthyl)acetamide (notified as 1-naphthylacetamide)" "40597" "2011" "doi:10.2903/j.efsa.2011.2020"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Ambiguous" "no information" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Ambiguous" "no information" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "no information" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "ethyl 1-naphthylacetate" "" "2122-70-5" "ethyl 2-naphthalen-1-ylacetate" "Not in list" "C14H14O2" "CCOC(=O)CC1=CC=CC2=CC=CC=C21" "InChI=1S/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "no information" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "sodium 1-naphthylacetate" "" "61-31-4" "sodium;2-naphthalen-1-ylacetate" "Not in list" "C12H9NaO2" "C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]" "InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "sodium 1-naphthylacetate" "" "61-31-4" "sodium;2-naphthalen-1-ylacetate" "Not in list" "C12H9NaO2" "C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]" "InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "6" "Male/Female" "oral: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "sodium 1-naphthylacetate" "" "61-31-4" "sodium;2-naphthalen-1-ylacetate" "Not in list" "C12H9NaO2" "C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]" "InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "Rat (as animal)" "Wistar" "5" "Male" "oral: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "sodium 1-naphthylacetate" "" "61-31-4" "sodium;2-naphthalen-1-ylacetate" "Not in list" "C12H9NaO2" "C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]" "InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "3" "Male" "oral: gavage" "16" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is a metabolite of the substance" "sodium 1-naphthylacetate" "" "61-31-4" "sodium;2-naphthalen-1-ylacetate" "Not in list" "C12H9NaO2" "C1=CC=C2C(=C1)C=CC=C2CC(=O)[O-].[Na+]" "InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "3" "Male" "oral: gavage" "2" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"1-Naphthylacetic acid" "201-705-8" "86-87-3" "single chemical entity" "Component is identical to the substance" "1-Naphthylacetic acid" "201-705-8" "86-87-3" "1-2-naphthalen-1-ylacetic acid" "1-naphthylacetic acid" "C12H10O2" "OC(=O)Cc1cccc2ccccc12" "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)" "organic" "compound" "Other" "Other" "chromosome aberration" "dominant lethal assay" "in vivo" "Equivalent or similar to" "OECD Guideline 478 (Genetic Toxicology: Rodent Dominant Lethal Test)" "Yes" "Acceptable" "Rat (as animal)" "Sprague-Dawley" "10" "Male" "oral: gavage" "5" "D" "yes" "not applicable" "Negative" "" "" "RMS: France" "Naphtaleneacetic acid" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 1-naphthylacetic acid" "40597" "2011" "doi:10.2903/j.efsa.2011.2019"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "without" "Negative" "no information" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "with" "Positive" "no information" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "without" "Negative" "no information" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "with" "Negative" "no information" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "Equivalent or similar to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "Yes" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "oral: unspecified" "48" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "oral: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"6-Benzyladenine" "214-927-5" "1214-39-7" "single chemical entity" "Component is identical to the substance" "6-Benzyladenine" "214-927-5" "1214-39-7" "N-benzyl-7H-purin-6-amine" "6-Benzyladenine" "C12H11N5" "C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3" "InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "ICR" "10" "Male/Female" "oral: unspecified" "72" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "6-Benzyladenine" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 6-benzyladenine" "40473" "2010" "doi:10.2903/j.efsa.2010.1716"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "without" "Positive" "no information" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is a metabolite of the substance" "bis(8-hydroxyquinolinium) sulphate" "" "" "quinolin-8-ol" "Not in list" "C18H16N2O6S" "C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.OS(=O)(=O)O" "InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent no treatment" "no data" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "15" "Male" "intraperitoneal" "72" "h" "yes" "not applicable" "Positive" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "15" "Male" "intraperitoneal" "48" "h" "yes" "not applicable" "Positive" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "15" "Male" "intraperitoneal" "24" "h" "yes" "not applicable" "Positive" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "12" "Male" "intraperitoneal" "17" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "12" "Male" "intraperitoneal" "36" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "intraperitoneal" "68" "h" "yes" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "intraperitoneal" "44" "h" "yes" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "6" "Male" "oral: gavage" "2" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "6" "Male" "oral: gavage" "12" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "Equivalent or similar to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "6" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"8-Hydroxyquinoline" "205-711-1" "148-24-3" "single chemical entity" "Component is identical to the substance" "8-Hydroxyquinoline" "205-711-1" "148-24-3" "Quinolin-8-ol" "Not in list" "C9H7NO" "C1=CC2=C(C(=C1)O)N=CC=C2" "InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "mammalian germ cell cytogenetic assay" "in vivo" "Equivalent or similar to" "OECD Guideline 483 (Mammalian Spermatogonial Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "NMRI" "7" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Spain" "8-Hydroxyquinoline (Variant: 8-Hydroxyquinoline neutral sulphate)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance 8-hydroxyquinoline" "40571" "2011" "doi:10.2903/j.efsa.2011.1964"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "Yes" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is part of a mixture or forumlation" "Avermectin B1a" "265-610-3" "65195-55-3" "(2aZ,4Z,5'S,6S,6'R,7S,8Z,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-a-L-arabino-hexopyranosyl)-3-O-methyl-a-L-arabino-hexopyranoside" "Abamectin (Avermectin B1a)" "C48H72O14" "CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C" "InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is identical to the substance" "Abamectin" "" "71751-41-2" "(9Z,13Z,15Z)-6'-(butan-2-yl)-19,21b-dihydroxy-5',10,12,20-tetramethyl-1-oxo-3,4,5',6',8,11,12,18,18a,19,21a,21b-dodecahydro-1H,7H,16H-spiro[3,7-methanopyrano[3,4,5-pq][2,6]benzodioxacyclooctadecine-5,2'-pyran]-11-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside" "Abamectin (sum of Avermectin B1a, AvermectinB1b and delta-8,9 isomer of Avermectin B1a)" "C49H74O14" "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COCC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" "InChI=1S/C49H74O14/c1-11-26(2)45-29(5)17-18-48(63-45)23-35-20-34(62-48)16-15-28(4)44(60-41-22-39(55-10)46(32(8)58-41)61-40-21-38(54-9)43(51)31(7)57-40)27(3)13-12-14-33-24-56-25-37-42(50)30(6)19-36(47(52)59-35)49(33,37)53/h12-15,17-19,26-27,29,31-32,34-46,50-51,53H,11,16,20-25H2,1-10H3/b13-12-,28-15-,33-14-" "organic" "representative compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is identical to the substance" "Abamectin" "" "71751-41-2" "(9Z,13Z,15Z)-6'-(butan-2-yl)-19,21b-dihydroxy-5',10,12,20-tetramethyl-1-oxo-3,4,5',6',8,11,12,18,18a,19,21a,21b-dodecahydro-1H,7H,16H-spiro[3,7-methanopyrano[3,4,5-pq][2,6]benzodioxacyclooctadecine-5,2'-pyran]-11-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside" "Abamectin (sum of Avermectin B1a, AvermectinB1b and delta-8,9 isomer of Avermectin B1a)" "C49H74O14" "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COCC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" "InChI=1S/C49H74O14/c1-11-26(2)45-29(5)17-18-48(63-45)23-35-20-34(62-48)16-15-28(4)44(60-41-22-39(55-10)46(32(8)58-41)61-40-21-38(54-9)43(51)31(7)57-40)27(3)13-12-14-33-24-56-25-37-42(50)30(6)19-36(47(52)59-35)49(33,37)53/h12-15,17-19,26-27,29,31-32,34-46,50-51,53H,11,16,20-25H2,1-10H3/b13-12-,28-15-,33-14-" "organic" "representative compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Abamectin" "" "71751-41-2" "mixture or formulation" "Component is identical to the substance" "Abamectin" "" "71751-41-2" "(9Z,13Z,15Z)-6'-(butan-2-yl)-19,21b-dihydroxy-5',10,12,20-tetramethyl-1-oxo-3,4,5',6',8,11,12,18,18a,19,21a,21b-dodecahydro-1H,7H,16H-spiro[3,7-methanopyrano[3,4,5-pq][2,6]benzodioxacyclooctadecine-5,2'-pyran]-11-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside" "Abamectin (sum of Avermectin B1a, AvermectinB1b and delta-8,9 isomer of Avermectin B1a)" "C49H74O14" "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COCC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C" "InChI=1S/C49H74O14/c1-11-26(2)45-29(5)17-18-48(63-45)23-35-20-34(62-48)16-15-28(4)44(60-41-22-39(55-10)46(32(8)58-41)61-40-21-38(54-9)43(51)31(7)57-40)27(3)13-12-14-33-24-56-25-37-42(50)30(6)19-36(47(52)59-35)49(33,37)53/h12-15,17-19,26-27,29,31-32,34-46,50-51,53H,11,16,20-25H2,1-10H3/b13-12-,28-15-,33-14-" "organic" "representative compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "" "Male" "Not reported" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: The Netherlands" "Abamectin" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance abamectin. Please note the current definition for the ISO name is exactly an 80% to 20% mixture of avermectins B1a and B1b. However the material discussed in thi" "39658" "2008" "doi:10.2903/j.efsa.2008.147r"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "without" "Negative" "no information" "" "RMS: The Netherlands" "Acequinocyl (Revised addendum)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes" "with" "Negative" "no information" "" "RMS: The Netherlands" "Acequinocyl (Revised addendum)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "30" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "30" "Male/Female" "oral: gavage" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is identical to the substance" "Acequinocyl" "" "57960-19-7" "3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate" "Acequinocyl" "C24H32O4" "CC(=O)OC2=C(CCCCCCCCCCCC)C(=O)c1ccccc1C2=O" "InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "30" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is a metabolite of the substance" "2-(2-oxotetradecanoyl)benzoic acid" "" "" "2-(2-oxododecanoyl)benzoic acid" "Not in list" "C19H26O4" "O=C(O)c1ccccc1C(=O)C(=O)CCCCCCCCCC" "InChI=1/C19H26O4/c1-2-3-4-5-6-7-8-9-14-17(20)18(21)15-12-10-11-13-16(15)19(22)23/h10-13H,2-9,14H2,1H3,(H,22,23)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is a metabolite of the substance" "2-(2-oxotetradecanoyl)benzoic acid" "" "" "2-(2-oxododecanoyl)benzoic acid" "Not in list" "C19H26O4" "O=C(O)c1ccccc1C(=O)C(=O)CCCCCCCCCC" "InChI=1/C19H26O4/c1-2-3-4-5-6-7-8-9-14-17(20)18(21)15-12-10-11-13-16(15)19(22)23/h10-13H,2-9,14H2,1H3,(H,22,23)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acequinocyl" "" "57960-19-7" "single chemical entity" "Component is a metabolite of the substance" "2-dodecyl-3-hydroxy-1,4-naphthoquinone" "" "" "2-dodecyl-3-hydroxy-1,4-naphthoquinone" "Not in list" "C22H30O3" "O=C2c1ccccc1C(=O)C(/O)=C2/CCCCCCCCCCCC" "InChI=1/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,25H,2-11,16H2,1H3" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "C57BL" "5" "Male" "oral: unspecified" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: The Netherlands" "Acequinocyl (Revised version of September 2007)" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acequinocyl." "41396" "2013" "doi:10.2903/j.efsa.2013.3212"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "According to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "No" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "16" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Wistar" "3" "Male" "oral: gavage" "16" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is identical to the substance" "Acibenzolar-S-methyl" "" "135158-54-2" "Benzo[1,2,3]thiadiazole-7-carbothioic acid S-methyl ester" "Acybenzolar-S-methyl" "C8H6N2OS2" "CSC(=O)C1=C2C(=CC=C1)N=NS2" "InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Wistar" "3" "Male" "oral: gavage" "4" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Positive" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Ambiguous" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "Equivalent or similar to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "Yes" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "16" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Acibenzolar-S-methyl" "" "135158-54-2" "single chemical entity" "Component is a metabolite of the substance" "1,2,3-benzothiadiazole-7-carboxylic acid" "" "35272-27-6" "1,2,3-benzothiadiazole-7-carboxylic acid" "Not in list" "C7H4N2O2S" "C1=CC(=C2C(=C1)N=NS2)C(=O)O" "InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "Tif:MAGf(SPF)" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Acibenzolar-s-methyl" "1998" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acibenzolar-S-methyl" "41863" "2014" "doi:10.2903/j.efsa.2014.3691"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "no data" "with" "Negative" "" "" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "no data" "without" "Negative" "" "" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "According to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "No" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent no treatment" "without" "Negative" "" "" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: unspecified" "16" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Aclonifen" "277-704-1" "74070-46-5" "single chemical entity" "Component is identical to the substance" "Aclonifen" "277-704-1" "74070-46-5" "2-chloro-6-nitro-3-phenoxyaniline" "Aclonifen" "C12H9ClN2O3" "Clc2c(N)c(ccc2Oc1ccccc1)[N+]([O-])=O" "InChI=1S/C12H9ClN2O3/c13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17/h1-7H,14H2" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: unspecified" "48" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aclonifen" "2006" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance Aclonifen" "39742" "2008" "doi:10.2903/j.efsa.2008.149r"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1538" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "other" "in vitro" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Escherichia coli (as organism)" "DNA-polymerase-A-proficient" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "other" "in vitro" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Escherichia coli (as organism)" "DNA-polymerase-A-deficient" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "other" "in vitro" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Escherichia coli (as organism)" "DNA-polymerase-A-deficient" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "other" "in vitro" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Escherichia coli (as organism)" "DNA-polymerase-A-proficient" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Positive" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "Chinese" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "Chinese" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "Chinese" "10" "Male/Female" "oral: gavage" "6" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Sprague-Dawley" "4" "Male" "oral: gavage" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Acrinathrin" "" "101007-06-1" "single chemical entity" "Component is identical to the substance" "Acrinathrin" "" "101007-06-1" "[(S)-cyano-(3-phenoxyphenyl)methyl](1R,3S)-3-[(Z)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate" "Acrinathrin" "C26H21F6NO5" "CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)C" "InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1" "organic" "compound" "PubChem isomeric SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Sprague-Dawley" "4" "Male" "oral: gavage" "2" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: France" "Acrinathrin (Final Addendum)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance acrinathrin." "41627" "2013" "doi:10.2903/j.efsa.2013.3469"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Inconclusive" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Inconclusive" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is identical to the substance" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "4" "No data" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "4" "No data" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "4" "No data" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "4" "No data" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "6" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "6" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "6" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is identical to the substance" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "6" "Male" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Positive" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "20" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "20" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Positive" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "20" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Positive" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "20" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "20" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Positive" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "2" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Positive" "" "indirect evidence-systemic toxicity" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Balb/c" "24" "Male/Female" "inhalation: unspecified" "13" "week" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "3" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "3" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "3" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "3" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "3" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "10" "Male" "inhalation: aerosol" "14" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Phosphine" "232-260-8" "7803-51-2" "single chemical entity" "Component is identical to the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "Other" "Other" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Phosphane" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance phosphane" "40970" "2012" "doi:10.2903/j.efsa.2012.2595"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Calcium phosphide" "215-142-0" "1305-99-3" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Calcium phosphide" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance calcium phosphide" "39743" "2008" "doi:10.2903/j.efsa.2008.183r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "sister chromatid exchange assay in mammalian cells" "in vivo" "No guideline available" "Not reported" "Not applicable" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "chromosome aberration assay" "in vivo" "Equivalent or similar to" "OECD Guideline 475 (Mammalian Bone Marrow Chromosome Aberration Test)" "No data" "Acceptable" "Rat (as animal)" "Fischer344" "5" "Male" "inhalation: unspecified" "20" "h" "yes" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "lung fibroblasts (V79)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is a metabolite of the substance" "Phosphine" "232-260-8" "7803-51-2" "phosphine" "Not in list" "H3P" "P" "InChI=1S/H3P/h1H3" "inorganic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "B6C3F1" "5" "Male" "inhalation: unspecified" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Germany" "Zinc phosphide" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "According to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "No" "Acceptable" "Human (as organism)" "alveolar basal epithelial cells (A549)" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "According to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "No" "Acceptable" "Human (as organism)" "alveolar basal epithelial cells (A549)" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: gavage" "48" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Amidosulfuron" "" "120923-37-7" "single chemical entity" "Component is identical to the substance" "Amidosulfuron" "" "120923-37-7" "1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea" "Amidosulfuron" "C9H15N5O7S2" "O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O" "InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "NMRI" "10" "Male/Female" "oral: gavage" "72" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: Austria" "Amidosulfuron" "2005" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance amidosulfuron" "39761" "2008" "doi:10.2903/j.efsa.2008.116r"
-"Aluminium phosphide" "244-088-0" "20859-73-8" "single chemical entity" "Component is identical to the substance" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "dominant lethal assay" "in vivo" "Equivalent or similar to" "OECD Guideline 478 (Genetic Toxicology: Rodent Dominant Lethal Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "11" "Male" "Not reported" "" "" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Aluminium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance aluminium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.182r"
-"Magnesium phosphide" "235-023-7" "12057-74-8" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "dominant lethal assay" "in vivo" "Equivalent or similar to" "OECD Guideline 478 (Genetic Toxicology: Rodent Dominant Lethal Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "11" "Male" "Not reported" "" "" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Magnesium phosphide (Final Addendum)" "2008" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion regarding the peer review of the pesticide risk assessment of the active substance magnesium phosphide" "39828" "2009" "doi:10.2903/j.efsa.2009.190r"
-"Zinc phosphide" "215-244-5" "1314-84-7" "single chemical entity" "Component is part of a group but not included in the group assessment" "Aluminium phosphide" "244-088-0" "20859-73-8" "phosphinidyne aluminum" "Not in list" "AlP" "[Al]#P" "InChI=1/Al.P/rAlP/c1-2" "inorganic" "compound" "Other" "Other" "chromosome aberration" "dominant lethal assay" "in vivo" "Equivalent or similar to" "OECD Guideline 478 (Genetic Toxicology: Rodent Dominant Lethal Test)" "Yes" "Acceptable" "House mouse (as animal)" "Swiss" "11" "Male" "Not reported" "" "" "yes, concurrent vehicle" "not applicable" "Negative" "" "" "RMS: Germany" "Zinc phosphide (Addendum 1)" "2010" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance zinc phosphide" "40378" "2010" "doi:10.2903/j.efsa.2010.1671"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1537" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Rat (as animal)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "Equivalent or similar to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "Yes" "Acceptable" "Rat (as animal)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, historical" "without" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "Equivalent or similar to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "Yes" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, historical" "with" "Negative" "" "" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Aminopyralid" "604-721-7" "150114-71-9" "single chemical entity" "Component is identical to the substance" "Aminopyralid" "604-721-7" "150114-71-9" "4-amino-3,6-dichloropyridine-2-carboxylic acid" "Aminopyralid" "C6H4Cl2N2O2" "Clc1c(nc(Cl)cc1N)C(=O)O" "InChI=1S/C6H4Cl2N2O2/c7-3-1-2(9)4(8)5(10-3)6(11)12/h1H,(H2,9,10)(H,11,12)" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "Not reported" "6" "Male" "oral: gavage" "24" "D" "yes, historical" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "Aminopyralid (Addendum)" "2013" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance aminopyralid." "41528" "2013" "doi:10.2903/j.efsa.2013.3352"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "no information" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "House mouse (as animal)" "lymphoma L5178Y cells" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "no information" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "without" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "7" "Male" "oral: gavage" "48" "h" "yes" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "7" "Male" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "indirect evidence-systemic toxicity" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "3" "Male" "oral: gavage" "16" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "unscheduled DNA synthesis" "in vivo" "According to" "OECD Guideline 486 (Unscheduled DNA Synthesis (UDS) Test with Mammalian Liver Cells in vivo)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "3" "Male" "oral: gavage" "2" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "4" "Female" "oral: gavage" "4" "D" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "4" "Female" "oral: gavage" "3" "D" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "Rat (as animal)" "Fischer344" "4" "Female" "oral: gavage" "5" "D" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "4" "Female" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "4" "Female" "oral: gavage" "3" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "4" "Male" "oral: gavage" "3" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "4" "Male" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "4" "Female" "oral: gavage" "3" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "DNA damage and/or repair" "single cell gel/comet assay in mammalian cells for detection of DNA damage" "in vivo" "Equivalent or similar to" "OECD Guideline 489" "Yes" "Acceptable" "Rat (as animal)" "Wistar" "4" "Female" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "6" "Male" "intraperitoneal" "24" "h" "yes" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Amisulbrom" "" "348635-87-0" "single chemical entity" "Component is identical to the substance" "Amisulbrom" "" "348635-87-0" "3-(3-bromo-6-fluoro-2-methylindol-1-ylsulfonyl)-N,N-dimethyl-1,2,4-triazole-1-sulfonamide" "Amisulbrom" "C13H13BrFN5O4S2" "CC1=C(C2=C(N1S(=O)(=O)C3=NN(C=N3)S(=O)(=O)N(C)C)C=C(C=C2)F)Br" "InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "Equivalent or similar to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "Yes" "Acceptable" "House mouse (as animal)" "CD-1" "6" "Male" "oral: gavage" "24" "h" "yes" "not applicable" "Negative" "" "no evidence" "RMS: The United Kingdom" "Amisulbrom" "2012" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance amisulbrom" "41736" "2014" "doi:10.2903/j.efsa.2014.3237"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Positive" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Trifolio-M GmbH source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Positive" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "gene mutation" "mammalian cell gene mutation assay" "in vitro" "According to" "OECD Guideline 476 (In vitro Mammalian Cell Gene Mutation Test)" "No" "Acceptable" "Hamster (as animal)" "CHO" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "72" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "24" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: microorganisms or derived from microorganisms" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Sipcam S.p.A source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "Mammalian erythrocyte micronucleus test" "in vivo" "According to" "OECD Guideline 474 (Mammalian Erythrocyte Micronucleus Test)" "No" "Acceptable" "House mouse (as animal)" "CD-1" "10" "Male/Female" "oral: gavage" "48" "h" "yes, concurrent vehicle" "not applicable" "Negative" "" "direct evidence-cytotoxicity$indirect evidence-systemic toxicity" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Mitsui AgriScience International S.A/B.V source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azadirachtin A" "" "11141-17-6" "complex product: derived from botanical sources" "Component is the active ingredient of the mixture or formulation" "Azadirachtin extract (Mitsui AgriScience International S.A/B.V source)" "" "" "methyl 10,10a-bis(acetyloxy)-3,5-dihydroxy-4-(6a-hydroxy-7a-methyl-3a,6a,7,7a-tetrahydro-2,7-methanofuro[2,3-b]oxireno[e]oxepin-1a(2H)-yl)-4-methyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}decahydro-1H-naphtho[1,8a-c:4,5-b'c']difuran-5-carboxylate" "Not in list" "C35H44O16" "C24(C(C3C1(C=COC1OC2C3)O)(C)O4)C6(C8C5(C(CC(C7(C5C(C6O)OC7)OC(=O)C)OC(=O)C)OC(/C(=C/C)C)=O)COC8(C(=O)OC)O)C" "InChI=1S/C35H44O16/c1-8-15(2)25(39)48-19-12-20(47-16(3)36)33(50-17(4)37)14-45-22-23(33)31(19)13-46-34(42,27(40)43-7)26(31)29(5,24(22)38)35-21-11-18(30(35,6)51-35)32(41)9-10-44-28(32)49-21/h8-10,18-24,26,28,38,41-42H,11-14H2,1-7H3/b15-8+" "organic" "compound" "Other" "Other" "chromosome aberration" "in vitro mammalian chromosome aberration test" "in vitro" "According to" "OECD Guideline 473 (In vitro Mammalian Chromosome Aberration Test)" "No" "Acceptable" "Human (as organism)" "lymphocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Positive" "" "" "RMS: Germany" "Azadirachtin" "2007" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azadirachtin" "40619" "2011" "doi:10.2903/j.efsa.2011.1858"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is identical to the substance" "Azimsulfuron" "601-676-5" "120162-55-2" "N-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Azimsulfuron" "C13H16N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3" "InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)" "organic" "compound" "Other" "Other" "DNA damage and/or repair" "DNA damage and repair assay, unscheduled DNA synthesis in mammalian cells in vitro" "in vitro" "According to" "OECD Guideline 482 (Genetic Toxicology: DNA Damage and Repair, Unscheduled DNA Synthesis in Mammalian Cells In Vitro)" "No" "Acceptable" "Rat (as animal)" "hepatocytes" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A pKM 101" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A pKM 101" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "N-[[(4-hydroxy-6-methoxypyrimidin-2-yl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "N-[(4-hydroxy-6-methoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C12H14N10O5S" "Cn1nc(nn1)c2cnn(C)c2S(=O)(=O)NC(=O)Nc3nc(O)cc(OC)n3" "InChI=1S/C12H14N10O5S/c1-21-10(6(5-13-21)9-17-20-22(2)18-9)28(25,26)19-12(24)16-11-14-7(23)4-8(15-11)27-3/h4-5H,1-3H3,(H3,14,15,16,19,23,24)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A pKM 101" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Escherichia coli (as organism)" "WP2 uvr A pKM 101" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "2-Amino-4,6-dimethoxypyrimidine" "252-969-6" "36315-01-2" "4,6-Dimethoxypyrimidin-2-amine" "Not in list" "C6H9N3O2" "COC1=CC(=NC(=N1)N)OC" "InChI=1S/C6H9N3O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)" "organic" "compound" "PubChem canonical SMILES" "PubChem InChI" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 100" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 97" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 1535" "" "" "Not reported" "" "" "yes" "with" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "Not in list" "C6H9N7O2S" "Cn1nc(nn1)c2cnn(C)c2S(N)(=O)=O" "InChI=1/C6H9N7O2S/c1-12-6(16(7,14)15)4(3-8-12)5-9-11-13(2)10-5/h3H,1-2H3,(H2,7,14,15)" "organic" "compound" "Other" "Other" "gene mutation" "bacterial reverse mutation assay" "in vitro" "According to" "OECD Guideline 471 (Bacterial Reverse Mutation Assay)" "No" "Acceptable" "Salmonella typhimurium (as organism)" "TA 98" "" "" "Not reported" "" "" "yes, concurrent vehicle" "without" "Negative" "" "" "RMS: Sweden - CoRMS: Slovenia" "Azimsulfuron (Corrigendum)" "2009" "Conclusion on Pesticides Peer Review" "EFSA" "Conclusion on the peer review of the pesticide risk assessment of the active substance azimsulfuron" "40263" "2010" "doi:10.2903/j.efsa.2010.1554"
-"Azimsulfuron" "601-676-5" "120162-55-2" "single chemical entity" "Component is a metabolite of the substance" "1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide" "" "" "1-methyl-4-(2-methyl-2H-t