From 23ecfc6fa5ae4913e5cd17b7d58432d1f88d780c Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Mon, 10 Aug 2015 09:48:57 +0200
Subject: transfer to new git project started

---
 .../DSSTox_Carcinogenic_Potency_DBS_Hamster.csv    | 87 ++++++++++++++++++++++
 1 file changed, 87 insertions(+)
 create mode 100644 test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv

(limited to 'test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv')

diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
new file mode 100644
index 0000000..c0e8158
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
@@ -0,0 +1,87 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Hamster
+O=C(N(CC(C)=O)N=O)NCCCl,active
+CN(C)N,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+N(NC)C.[H]Cl.[H]Cl,active
+N(CC(CO)O)(CC(C)=O)N=O,active
+O=C(N(C)C)Cl,active
+N(CC(CO)O)(CC(O)C)N=O,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+O=C(N(CC)N=O)NCCO,active
+O=C(N(CC)N=O)NCC(=O)C,active
+N(CC(CO)O)(C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClCOC,active
+N(C(=O)N)(N=O)CC(C)=O,active
+C=CCN(CC=C)N=O,active
+C=CCl,active
+C1(CN(N=O)CC(O1)C)C,active
+N(CC(C)=O)(CC=C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+NC(=O)OCC,active
+O=C(C)CN(N=O)CCO,active
+C1C(N(C(CN1N=O)C)C)C,active
+O=NN1CCCCC1,active
+N1C=CC=C(C=1)C2N(N=O)CCC2,active
+C1(CN(CC(N1N=O)C)N=O)C,active
+N(CCN(C)C)(C)N=O,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+CCOC(=O)N(C)N=O,active
+NN,active
+O=NN1CCC1,active
+O=NN1CCCC1,active
+OS(=O)(=O)O.NN,active
+O1C(N(CC1C)N=O)=O,active
+C1N(COC1)N=O,active
+O=NN1CCOCC1,active
+OCC1CO1,active
+Br(=O)(=O)[O-].[K+],active
+CC1=CC(=O)NC(=S)N1,active
+CNN,active
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+O=C(N(CCC1=CC=CC=C1)N=O)N,active
+CC=O,active
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,inactive
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,inactive
+ClC(=CCl)Cl,inactive
+O=C1OC2=C(C=CC=C2)C=C1,inactive
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,inactive
+[Cl-].[Cd+2].[Cl-],inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,inactive
+OC1=CC=C(C=C1C(C)(C)C)OC,inactive
+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,inactive
+O=S(=O)([O-])[O-].[Cd+2],inactive
+CCO,inactive
+O=C(NC1=CC=CC=C1)OC(C)C,inactive
+C1(=CC(=C(O)C=C1)O)C(O)=O,inactive
+O=CC1=CC=CO1,inactive
+O=C(C(=C)C)OC,inactive
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+O=N[O-].[Na+],inactive
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+O=C(C1=CC=CN=C1)CCCN(N=O)C,inactive
+OC(=O)C1=CC=NC=C1,inactive
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+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+C=O,inactive
+C1(CCN=C=S)=CC=CC=C1,inactive
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],inactive
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+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
+N(CC(CO)O)(CCO)N=O,inactive
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,inactive
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],inactive
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,inactive
+F[B-](F)(F)F.[Na+],inactive
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,inactive
+C1(N=CNN=1)N,inactive
+OCCNN,inactive
-- 
cgit v1.2.3