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path: root/data/Acute_toxicity-Fathead_minnow.csv
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-rw-r--r--data/Acute_toxicity-Fathead_minnow.csv10
1 files changed, 5 insertions, 5 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