From 6d68a1ca94937a0553f61ebbbbd317dae54ce4e6 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Mon, 12 Nov 2018 17:08:51 +0100 Subject: PubChem classification download --- data/Carcinogenicity-Mouse.csv | 979 +++++++++++++++++++++++++++++++++++++++++ 1 file changed, 979 insertions(+) create mode 100644 data/Carcinogenicity-Mouse.csv (limited to 'data/Carcinogenicity-Mouse.csv') diff --git a/data/Carcinogenicity-Mouse.csv b/data/Carcinogenicity-Mouse.csv new file mode 100644 index 0000000..c297f54 --- /dev/null +++ b/data/Carcinogenicity-Mouse.csv @@ -0,0 +1,979 @@ +SID,SMILES,Carcinogenicity-Mouse +48413127,C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,carcinogen +48413128,CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],non-carcinogen +48413130,CC=NN(C)C=O,carcinogen +48413132,CC(=O)N,carcinogen +48413133,CC(=O)NC1=CC=C(C=C1)O,carcinogen +48413134,CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,non-carcinogen +48413136,CC#N,non-carcinogen +48413138,CC(=O)OC(C=C)C1=CC2=C(C=C1)OCO2,non-carcinogen 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