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. 2018 Oct 3;19(10):3015. doi: 10.3390/ijms19103015

Table 5.

Privileged substructures in compounds with high toxicity identified by information gain and frequency analysis method.

No. Description SMARTS General Structures Representative Compounds IG FH
SubFP133 Nitrile [NX1]#[CX2] graphic file with name ijms-19-03015-i001.jpg graphic file with name ijms-19-03015-i002.jpg 0.048 3.64
SubFP181 Hetero N nonbasic [nX2,nX3+] graphic file with name ijms-19-03015-i003.jpg graphic file with name ijms-19-03015-i004.jpg 0.037 2.73
SubFP184 Heteroaromatic [a;!c] graphic file with name ijms-19-03015-i005.jpg graphic file with name ijms-19-03015-i006.jpg 0.037 2.73
SubFP8 Alkylchloride [ClX1][CX4] graphic file with name ijms-19-03015-i007.jpg graphic file with name ijms-19-03015-i008.jpg 0.024 3.64
SubFP26 Tertiary aliph amine [NX3H0+0,NX4H1+;!$([N][!C]);!$([N]*~[#7,#8,#15,#16])] graphic file with name ijms-19-03015-i009.jpg graphic file with name ijms-19-03015-i010.jpg 0.024 3.64