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Table 2 Properties of the entries

From: The comparison of automated clustering algorithms for resampling representative conformer ensembles with RMSD matrix

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
  1. CS confidence score of bioassay, Cluster no 1 the number of cluster after Kmeans clustering of compounds with identical rotatable bonds, Cluster no 2 the number of cluster after Kmeans clustering of compounds chosen in first clustering. NA the number of heavy atoms, NRB the number of rotatable bonds, SBN the number of real single bonds in ring, NRE nreffect = abs (NRB + (SR − SA)/5), SR the number of apparent single bonds in ring, SA the number of apparent single bonds in aromatic ring