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Table 8 Chemical structures wrongly associated with the NPN model by 3-CPMI

From: Using Pareto points for model identification in predictive toxicology

CAS Smiles
29338496 CC(C(C1=CC=CC=C1)C2=CC=CC=C2)O
100447 C1=CC=C(C=C1)CCl
1823912 CC(C#N)C1=CC=CC=C1
103695 CCNC1=CC=CC=C1
112538 C(CCCCCCCCCCC)O
1119864 C(CCCCCC)CC(CO)O
628637 C(C)(=O)OCCCCC
108225 O(C(=C)C)C(=O)C
94042 C(C(OC=C)=O)(CCCC)CC
1932929 C(CC)(=O)OCC#C
1732098 O(C(CCCCCCC(OC)=O)=O)C
110623 C(CCCC)=O
36536466 O=C1CC(C)O1
6261229 CCC#CCO
4753597 O(CCCCBr)C(C)=O
20965279 N#CCCCCCCBr
1577180 OC(=O)CC=CCC
111160 C(CCCCCC(=O)O)(=O)O
535137 C(C(C)Cl)(=O)OCC
600000 CCOC(=O)C(C)(C)Br
23165448 c1ccc(CCCC)cc1N=C=S
1565759 CCC(C)(C1=CC=CC=C1)O
529191 CC1=CC=CC=C1C#N
141286 C(CCCCC(OCC)=O)(OCC)=O
106796 C(CCCCCCCCC(OC)=O)(OC)=O
123728 C(CCC)=O
22819916 N#CCCCCCCCl
109524 C(CCCC)(=O)O
2627272 c1ccccc1CCCN=C=S
609938 c1(c(c([N+](=O)[O-])cc(c1)C)O)[N+](=O)[O-]
3012371 C(#N)SCc1ccccc1