Table 2 Properties of the entries
Entry | Compound ID | Structure (SMILES) | CS | Cluster no 1 | Cluster no 2 | NA | NRB | SBN | NRE | SR | SA |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | CHEMBL43055 |
| 0 | 5 | 17 | 15 | 4 | 4 | 4.8 | 4 | 0 |
2 | CID 805065 |
| – | 13 | 22 | 23 | 6 | 0 | 6 | 9 | 9 |
3 | CHEMBL1370046 |
| 9 | 31 | 27 | 30 | 7 | 5 | 8 | 11 | 6 |
4 | CHEMBL1370087 |
| 9 | 35 | 10 | 28 | 5 | 9 | 6.8 | 15 | 6 |
5 | CHEMBL1370039 |
| 9 | 28 | 2 | 24 | 6 | 0 | 6 | 9 | 9 |
6 | CHEMBL1370041 |
| 9 | 7 | 49 | 25 | 7 | 0 | 7 | 6 | 6 |
7 | CHEMBL1370046 (enantiomer of entry 3) |
| 9 | 31 | 27 | 30 | 7 | 5 | 8 | 11 | 6 |
8 | CHEMBL1370055 |
| 8 | 30 | 22 | 22 | 7 | 0 | 7 | 6 | 6 |
9 | CHEMBL1370069 |
| 9 | 7 | 42 | 31 | 9 | 4 | 9.8 | 13 | 9 |
10 | CHEMBL1370076 |
| 9 | 22 | 18 | 28 | 6 | 5 | 7 | 11 | 6 |
11 | CHEMBL1370086 |
| 9 | 4 | 22 | 28 | 8 | 5 | 9 | 14 | 9 |
12 | CHEMBL1428166 |
| 9 | 15 | 13 | 31 | 14 | 0 | 14 | 6 | 6 |
13 | CHEMBL1801761 |
| 9 | 5 | 28 | 45 | 14 | 9 | 15.8 | 21 | 12 |
14 | CHEMBL1418972 |
| 9 | 3 | 28 | 28 | 5 | 6 | 6.2 | 12 | 6 |
15 | CHEMBL1418877 |
| 9 | 22 | 25 | 18 | 4 | 0 | 4 | 9 | 9 |
16 | CHEMBL1807239 |
| 9 | 1 | 44 | 36 | 8 | 5 | 9 | 14 | 9 |
17 | CHEMBL1808501 |
| 9 | 26 | 31 | 25 | 5 | 0 | 5 | 9 | 9 |
18 | CHEMBL1419480 |
| 9 | 32 | 8 | 26 | 7 | 6 | 8.2 | 9 | 3 |
19 | CHEMBL1419488 |
| 9 | 19 | 33 | 34 | 5 | 11 | 7.2 | 20 | 9 |
20 | CHEMBL1813553 |
| 9 | 8 | 9 | 32 | 14 | 3 | 14.6 | 12 | 9 |
21 | CHEMBL1814111 |
| 9 | 20 | 2 | 43 | 12 | 0 | 12 | 15 | 15 |
22 | CHEMBL1419571 |
| 9 | 27 | 43 | 26 | 6 | 0 | 6 | 6 | 6 |
23 | CHEMBL1419632 |
| 9 | 7 | 3 | 27 | 6 | 0 | 6 | 9 | 9 |
24 | CHEMBL1419023 |
| 9 | 16 | 10 | 35 | 3 | 11 | 5.2 | 20 | 9 |
25 | CHEMBL1829854 |
| 9 | 12 | 15 | 39 | 14 | 0 | 14 | 9 | 9 |
26 | CHEMBL1829855 |
| 9 | 7 | 15 | 34 | 11 | 0 | 11 | 9 | 9 |
27 | CHEMBL1834490 |
| 9 | 6 | 43 | 40 | 9 | 0 | 9 | 15 | 15 |
28 | CHEMBL1418865 |
| 9 | 12 | 23 | 32 | 8 | 6 | 9.2 | 15 | 9 |
29 | CHEMBL1864043 |
| 9 | 81 | 26 | 37 | 12 | 5 | 13 | 11 | 6 |
30 | CHEMBL1420120 |
| 9 | 69 | 33 | 35 | 12 | 10 | 14 | 13 | 3 |
31 | CHEMBL1419065 |
| 9 | 2 | 10 | 34 | 7 | 5 | 8 | 14 | 9 |
32 | CHEMBL1876846 |
| 9 | 2 | 26 | 38 | 11 | 0 | 11 | 15 | 15 |
33 | CHEMBL1420394 |
| 9 | 11 | 41 | 24 | 3 | 11 | 5.2 | 17 | 6 |
34 | CHEMBL1419109 |
| 9 | 16 | 11 | 19 | 4 | 5 | 5 | 8 | 3 |
35 | CHEMBL1420685 |
| 9 | 20 | 35 | 21 | 3 | 3 | 3.6 | 9 | 6 |
36 | CHEMBL1420706 |
| 9 | 18 | 46 | 21 | 3 | 7 | 4.4 | 13 | 6 |
37 | CHEMBL1420986 |
| 9 | 8 | 19 | 28 | 8 | 0 | 8 | 6 | 6 |
38 | CHEMBL1421466 |
| 9 | 11 | 1 | 31 | 9 | 0 | 9 | 9 | 9 |
39 | CHEMBL1419208 |
| 9 | 26 | 22 | 21 | 4 | 0 | 4 | 9 | 9 |
40 | CHEMBL1421682 |
| 9 | 16 | 36 | 28 | 8 | 6 | 9.2 | 12 | 6 |
41 | CHEMBL1421713 |
| 9 | 18 | 44 | 28 | 7 | 0 | 7 | 9 | 9 |
42 | CHEMBL1421773 |
| 9 | 14 | 31 | 26 | 7 | 0 | 7 | 9 | 9 |
43 | CHEMBL1422043 |
| 9 | 19 | 1 | 26 | 4 | 5 | 5 | 14 | 9 |
44 | CHEMBL1422559 |
| 9 | 14 | 12 | 30 | 8 | 6 | 9.2 | 12 | 6 |
45 | CHEMBL1422645 |
| 9 | 1 | 44 | 31 | 9 | 0 | 9 | 9 | 9 |
46 | CHEMBL1422874 |
| 9 | 15 | 42 | 26 | 8 | 0 | 8 | 9 | 9 |
47 | CHEMBL1424484 |
| 9 | 13 | 11 | 29 | 7 | 11 | 9.2 | 14 | 3 |
