Table 2.
Summarized table of identified structural alerts. The occurrence signifies how many molecules were identified in the training dataset using the structural alert. The PPV is the percentage of positive molecules within all molecules which were flagged by the structural alert.
|
|
Structure |
SMARTS |
Name |
Occurrence |
PPV |
|---|---|---|---|---|---|
|
1 |
|
c1cc2 C(=O)c3c(C(=O)c2c(O)c1)c(O)ccc3 |
Danthron, dihydroanthracene |
14 |
1.000 |
|
2 |
|
CNc1ccc(C(F))cc1 |
4‐(fluoromethyl)‐N‐methylaniline |
9 |
0.889 |
|
3 |
|
C(=O)(c1cc(O)ccc1)c1ccc(cc1) |
P‐hydroxybenzophenone |
30 |
0.867 |
|
4 |
|
O=C1c2ccccc2 C(=O)c2ccccc21 |
antracene‐9,10‐diones |
32 |
0.844 |
|
5 |
|
c1(Cl)cccc(c1O)Cl |
2,6‐dichlorophenol |
12 |
0.833 |
|
6 |
|
C1=CNC=CC1 |
dihydropyridine |
11 |
0.818 |
|
7 |
|
[N+](=O)([O−])c1ccc(c(c1)C)O |
2‐methyl‐4‐nitrophenol |
11 |
0.818 |
|
8 |
|
c1(Cl)c(Cl)ccc(c1)O |
3,4‐dichlorophenol |
10 |
0.800 |
|
9 |
|
c1(N)ccc(cc1)N=N |
4‐diazenylaniline |
10 |
0.800 |
|
10 |
|
O=C1 C=CCO1 |
2,5‐dihydrofuran‐2‐one |
15 |
0.733 |
|
11 |
|
c1ccc2cc3ccccc3cc2c1 |
anthracene |
15 |
0.733 |
|
12 |
|
O=C(Nc1ccccc1)c1ccccc1 |
N‐phenylbenzamide |
33 |
0.697 |
|
13 |
|
CCOC(=O)c1ccc(O)cc1 |
ethyl 4‐hydroxybenzoate |
23 |
0.696 |
|
14 |
|
C1=CCOC1 |
2,5‐dihydrofuran |
16 |
0.688 |
|
15 |
|
C(=O)(Nc1ccc(N)cc1) |
N‐(4‐aminophenyl)formamide |
12 |
0.667 |
|
16 |
|
ClC(Cl)Cc1ccccc1 |
(2,2‐dichloroethyl)benzene |
10 |
0.600 |
|
17 |
|
c1c(cccc1)C(=C)c1ccccc1 |
(1‐phenylethenyl)benzene |
32 |
0.594 |
