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Table 7 Chemical structures wrongly associated with the PN model by 3-CPMI

From: Using Pareto points for model identification in predictive toxicology

CAS Smiles
4097498 CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
6920225 CCCCC(O)CO
928972 CCC=CCCO
10031875 CCC(CC)COC(=O)C
112141 C(C)(=O)OCCCCCCCC
105668 C(CCC)(=O)OCCC
624544 O(C(CC)=O)CCCCC
123660 C(CCCCC)(=O)OCC
123159 CCCC(C=O)C
2987168 CC(C)(CC=O)C
96480 O=C1CCCO1
19686738 CC(CBr)O
4620706 C(NCCO)(C)(C)C
111864 CCCCCCCCN
597977 C(N=C=S)(C)(C)CC
17112822 c1c2c(CN=C=S)cccc2ccc1
1138529 CC(C)(C)C1=CC(=CC(=C1)O)C(C)(C)C
142303 C(#CC(C)(C)O)C(C)(C)O
31333138 CCCCCC#CCCO
107879 CC(CCC)=O
2067336 OC(CCCCBr)=O
91156 N#Cc1c(C#N)cccc1
2065238 c1(ccccc1)OCC(OC)=O
613978 N(CC)(C)c1ccccc1
586787 [N+](c1ccc(cc1)Br)(=O)[O-]
91667 c1(N(CC)CC)ccccc1
38713563 O(CCCCCCCCC)C(=O)c1ccc(O)cc1
622468 C(Oc1ccccc1)(=O)N
93914 C(CC(=O)C)(=O)c1ccccc1
2216946 C(#Cc1ccccc1)C(=O)OCC