From 6b0575d5accf93a4fc457c7f605777ae20eb7844 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Wed, 29 Jun 2011 07:23:28 +0200 Subject: Multinomial test data --- data/ISSCAN-multi.csv | 59 +++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 59 insertions(+) create mode 100644 data/ISSCAN-multi.csv (limited to 'data/ISSCAN-multi.csv') diff --git a/data/ISSCAN-multi.csv b/data/ISSCAN-multi.csv new file mode 100644 index 0000000..b404683 --- /dev/null +++ b/data/ISSCAN-multi.csv @@ -0,0 +1,59 @@ +SMILES,ISSCAN +CC(CCl)Cl,1 +C(Br)(Br)Br,1 +C=C(C)CCl,1 +O=Cc1ccco1,1 +COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1 +CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1 +Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1 +Oc1ccc(cc1)c2ccccc2,1 +CC(C)C=O,1 +N#CC(C#N)=Cc1ccccc1Cl,1 +Nc1ccc(cc1(N))[N+](=O)[O-],2 +NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2 +c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2 +C=CC=O,2 +CC(=O)Nc3cccc2Cc1ccccc1c23,2 +Cc1cccc2cccnc12,2 +Cc1ccc2ncccc2(c1),2 +CBr,2 +Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2 +C1N2CN3CN1CN(C2)C3,2 +O=[N+]([O-])c2cccc1ccccc12,2 +Oc1cccc2cccnc12,2 +O=CC(=C(C(=O)O)Cl)Cl,2 +CC1CN(N=O)C(=O)NC1(=O),2 +O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2 +OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2 +Cc1cc(N)ccc1(N).OS(=O)(=O)O,2 +CC(O)CCl,2 +O=[N+]([O-])C(Cl)(Cl)Cl,2 +Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2 +c1cc2ccc3cccc4ccc(c1)c2c34,2 +CC(=O)Nc1ccc(cc1)C(=O)CCl,2 +FC(F)Cl,2 +CN(N=O)c1ccc(cc1)[N+](=O)[O-],2 +C=CC,2 +Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0 +CC=NN(C)C=O,0 +Nc2ccc(N=Nc1ccccc1)c(N)n2,0 +Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0 +[O-]c1ccccc1c2ccccc2,0 +NNC(N)=O,0 +CNNCc1ccc(cc1)C(=O)NC(C)C,0 +c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0 +CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0 +COC(=O)C(c1ccccc1)C2CCCCN2,0 +CCCCC(CC)COS(=O)(=O)[O-],0 +Nc1ccccc1,0 +Cc1cccc(N)c1,0 +CN(C)CCN(Cc1cccs1)c2ccccn2,0 +CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0 +Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0 +Cc1ccccc1(N),0 +CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0 +Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0 +O=C1[N-]S(=O)(=O)c2ccccc12,0 +CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0 +C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0 +CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0 -- cgit v1.2.3