diff options
author | Christoph Helma <helma@in-silico.ch> | 2012-02-08 13:14:11 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2012-02-08 13:14:11 +0100 |
commit | 354aaa649e9eeed5d81793e09d9714b45063c147 (patch) | |
tree | 230fd99569bcec503b61e6336263ca1edec397d1 /test/data/EPAFHM.mini.csv | |
parent | ac54997dccc571471a0cdf62939e2fcbc42e06e2 (diff) |
toxbank-investigation compatible version
Diffstat (limited to 'test/data/EPAFHM.mini.csv')
-rw-r--r-- | test/data/EPAFHM.mini.csv | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/test/data/EPAFHM.mini.csv b/test/data/EPAFHM.mini.csv new file mode 100644 index 0000000..c86cd33 --- /dev/null +++ b/test/data/EPAFHM.mini.csv @@ -0,0 +1,21 @@ +"STRUCTURE_SMILES","LC50_mmol" +"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02 +"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01 +"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1", +"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03 +"CC1=C(NC=O)C=CC=C1Cl",2.75E-01 +"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03 +"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02 +"CCCSCCSCCC",4.22E-02 +"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1", +"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO", +"CCCSCCCCSCCC",1.45E-02 +"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3", +"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3", +"ClCCOC(=O)NC1CCCCC1",1.70E-01 +"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00 +"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02 +"NC(=O)OCC",5.88E+01 +"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01 +"C1=CC=CC=C1C(=O)N",5.46E+00 +"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01 |