From 54107ca66e48ff8531cccb7ba38d6d17d179200e Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Sun, 12 Feb 2012 00:55:00 +0100 Subject: Updated y-values of LOAEL to log(mg) --- cv/data/csv/LOAEL.csv | 1136 ++++++++++++++++++++++++------------------------- cv/data/datasets.yaml | 2 +- 2 files changed, 569 insertions(+), 569 deletions(-) diff --git a/cv/data/csv/LOAEL.csv b/cv/data/csv/LOAEL.csv index 2a8db92..d3c92a8 100644 --- a/cv/data/csv/LOAEL.csv +++ b/cv/data/csv/LOAEL.csv @@ -1,568 +1,568 @@ -STRUCTURE_SMILES,LOAEL_mg_kg_bw_day -COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O,3739 -O1C(=O)C(O)=C(O)C1C(O)CO,3051 -C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,500 -c(cccc1)(c1)C(C)C,462 -O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,600 -O=C(OCC)c(c(ccc1)C(=O)OCC)c1,4435 -O=C(OC(OC(OC1C)C)C1)C,125 -Oc(c(ccc1)C)c1C,6 -Oc(ccc(c1C)C)c1,14 -O=C(OCC)C=C,248 -c(cccc1)(c1)CC,408 -OCCO,250 -c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2500 -O=C,82 -O=C(O)C=CC(=O)O,1081 -OCC(O)CO,6883 -O=C(OC)c(ccc(O)c1)c1,1500 -O=C(OCCC)c(ccc(O)c1)c1,1500 -CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,500 -OC(C(CCC1C)C(C)C)C1,593 -O=C(O)C(=C)C,248 -O=C(OC)c(c(O)ccc1)c1,360 -Oc(cccc1)c1,344 -O=C(OCCC)c(cc(O)c(O)c1O)c1,864 -OCC(O)C1C(O)=C(O)C(=O)O1,1554 -c(cccc1)(c1)C=C,21 -O=Cc(occ1)c1,60 -NCCNc1cccc2ccccc12,79 -CN(C)(C)CCCl,275 -O=C(Nc(ccc(c1)C(=O)CCl)c1)C,1580 -c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,32 -CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),8.7 -O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2100 -O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,229 -Cc1cccc(CC)c1N(C(=O)CCl)COCC,50 -Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH,180 -CCc1cccc(CC)c1N(COC)C(=O)CCl,15 -O=C(Nc(ccc(OCC)c1N)c1)C,1185 -Oc(ccc(N)c1)c1,686 -CC(N)CC(=CC=C1)C=C1,5 -O(c(ccc(c1)C=CC)c1)C,344 -COc1ccc(N)cc1,474 -O=C(O)c(c(N)ccc1)c1,2751 -Clc2cccc(c2)c1ccccc1,4 -O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,147 -n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,3.7 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