From 6e23be652ad90c747aaccf15258bdaa4458185a4 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Tue, 13 Nov 2018 14:32:09 +0100 Subject: public dataset download --- data/Acute_toxicity-Fathead_minnow.csv | 581 +++++++++++++++++++++++++++++++++ 1 file changed, 581 insertions(+) create mode 100644 data/Acute_toxicity-Fathead_minnow.csv (limited to 'data/Acute_toxicity-Fathead_minnow.csv') diff --git a/data/Acute_toxicity-Fathead_minnow.csv b/data/Acute_toxicity-Fathead_minnow.csv new file mode 100644 index 0000000..8506757 --- /dev/null +++ b/data/Acute_toxicity-Fathead_minnow.csv @@ -0,0 +1,581 @@ +SID,SMILES,-log10(Acute_toxicity-Fathead_minnow [mmol/l]) +48414883,CCCCCCOC1=C(C=C(C=C1)C=O)OC,1.9469215565165803 +48414884,COC1=C(C(=CC(=C1O)Br)C=O)[N+](=O)[O-],0.575118363368933 +48414886,C1=CC=C(C(=C1)[N+](=O)[O-])OC2=CC=C(C=C2)Cl,2.114073660198569 +48414887,CC1=C(C=CC=C1Cl)NC=O,0.5606673061697374 +48414888,CCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCC,2.490797477668897 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