Microstates

Showing 1 through 100 of 7140
Rank Microstate SMILES ΔG / kcal M-1
1 VLA-UNK-83c3754c-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(COc5c4cc(cc5)Cl)NC3=O −15.9 ± 0.2
2 MIC-UNK-9582b2c5-1_6 molecule CC(=O)N1CC[C@H]2[C@@H](C1)CN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −15.7 ± 0.2
3 ADA-UCB-dc2b944c-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[N@@H+]([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)CC6CCCCC6 −15.7 ± 0.4
4 VLA-UCB-34f3ed0c-18_1 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)N6CC[NH2+]CC6 −15.4 ± 0.3
5 VLA-UCB-34f3ed0c-11_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O −15.4 ± 0.2
6 VLA-UCB-50c39ae8-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −15.3 ± 0.2
7 VLA-UCB-50c39ae8-9_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 −15.3 ± 0.4
8 ADA-UCB-dc2b944c-1_2 molecule c1ccc2c(c1)cncc2N3C(=O)C[N@H+]([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)CC6CCCCC6 −15.3 ± 0.3
9 BEN-BAS-c2bc0d80-6_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −15.0 ± 0.2
10 VLA-UCB-34f3ed0c-16_1 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)Cc6ccn[nH]6 −15.0 ± 0.3
11 VLA-UCB-50c39ae8-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −14.7 ± 0.2
12 EN300-202106_1_1_1 molecule Cn1c2c(c(ccn2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)nn1 −14.6 ± 0.2
13 VLA-UNK-83c3754c-2_1 molecule CN1C(=O)N(C(=O)[C@@]12COc3c2cc(cc3)Cl)c4cncc5c4cccc5 −14.3 ± 0.2
14 EN300-125143_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCCCCC(=O)N −14.3 ± 0.3
15 EN300-1932780_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H](C(F)F)O −14.2 ± 0.2
16 VLA-UCB-1dbca3b4-18_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@H](CNC3=O)c4cccc(c4)Cl −14.2 ± 0.3
17 EN300-1709410_2_3_1 molecule C[C@@H]1C[C@H](N1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO −14.1 ± 0.3
18 DAR-DIA-5d6f1b43-10_1 molecule c1ccc2c(c1)cncc2N3CCC4(CCCCC4)N(C3=O)c5cccc(c5)Cl −14.1 ± 0.2
19 EDJ-MED-6864a934-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c[nH]n6c5ncc6 −13.9 ± 0.2
20 PET-UNK-431b3bfb-1_1 molecule c1ccc2c(c1)cncc2N3CCO[C@H](C3=O)c4cccc(c4)Cl −13.9 ± 0.2
21 EN300-106352_2_1_1 molecule CN(C)c1c(c(=O)[nH]cn1)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.9 ± 0.4
22 EN300-1273202_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCNC(=O)C(C5)(F)F −13.9 ± 0.3
23 ED_-GRI-5b13fbe2-66_3 molecule C[N@@H+]1CCO[C@H](C1)c2ncc(cn2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −13.9 ± 0.2
24 EN300-719522_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@H]6[C@@H]5CCOC6 −13.8 ± 0.2
25 ALP-POS-477dc5b7-4_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl −13.8 ± 0.3
26 EN300-110423_1_1_1 molecule Cc1c(c(=O)[nH]o1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.8 ± 0.2
27 EN300-211158_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(cc(c5)CO)CO −13.8 ± 0.3
28 BEN-BAS-5c03e89e-2_4 molecule CC(C)([C@H]1C=Nc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −13.8 ± 0.2
29 EN300-92031_3_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5[NH2+][C@@H](NO5)c6[nH]ncn6 −13.8 ± 0.6
30 MIC-UNK-50cce87d-8_2 molecule COc1cccc2c1c(cnc2)N3CC[C@H](C3=O)c4cccc(c4)Cl −13.8 ± 0.3
31 VLA-UCB-50c39ae8-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 −13.7 ± 0.4
32 VLA-UCB-34f3ed0c-17_1 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)C6CCCCC6 −13.7 ± 0.3
33 PET-UNK-7be94445-1_1 molecule c1ccc2c(c1)cncc2N3CCCN(C3=O)c4cccc(c4)Cl −13.7 ± 0.2
34 EN300-6482967_4_1_1 molecule CNS(=O)(=O)CCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −13.7 ± 0.4
35 EN300-116313_1_1_1 molecule CC(=O)N1CCOC[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.6 ± 0.2
36 ALP-POS-e0fe77e5-1_1 molecule c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl −13.6 ± 0.2
37 VLA-UCB-34f3ed0c-12_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CNC3=O −13.5 ± 0.2
38 EN300-1681046_1_1_1 molecule Cn1c2c(c(n1)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)COCC2 −13.5 ± 0.3
39 EN300-171522_1_1_1 molecule Cn1ccc(=O)c(c1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.4 ± 0.3
40 EN300-30687_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc(c5)OCC(=O)N −13.4 ± 0.3
41 DAR-DIA-5ff57136-16_1_1 molecule C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −13.3 ± 0.1
42 EDJ-MED-6864a934-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc6n5nnc6 −13.3 ± 0.2
43 EN300-05798_1_1_1 molecule Cn1c(=O)ccc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.3 ± 0.2
44 EN300-86205_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C[C@H]5C(=O)NC=[NH+]C5=O −13.2 ± 0.3
45 MIC-UNK-50cce87d-5_1 molecule c1cc(cc(c1)Cl)[C@@H]2CCN(C2=O)c3cncc4c3c(ccc4)F −13.2 ± 0.2
46 DAR-DIA-9e4459de-15_3 molecule c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −13.2 ± 0.2
47 EDJ-MED-6864a934-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(cc(c5)CO)CO −13.2 ± 0.3
48 EN300-301925_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]5(CCCOC5)C#N −13.2 ± 0.3
49 VLA-UCB-34f3ed0c-1_1 molecule C=C(C#N)C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −13.2 ± 0.1
50 EN300-36731_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(ccs5)n6cnnn6 −13.2 ± 0.2
51 EN300-378044_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC=CCO5 −13.1 ± 0.3
52 PET-UNK-3e354a91-1_1 molecule c1ccc2c(c1)cncc2N3[C@H](CC[C@H](C3=O)c4cccc(c4)Cl)C#N −13.1 ± 0.3
53 VLA-UCB-1dbca3b4-10_2 molecule c1ccc2c(c1)cncc2N3C(=O)CC[C@H](C3=O)c4cccc(c4)Cl −13.1 ± 0.3
54 ALP-POS-e0fe77e5-4_1 molecule c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCOc5c4cc(c(c5)Cl)Cl −13.1 ± 0.2
55 EN300-7549839_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn[nH]c5n6cnnn6 −13.1 ± 0.3
56 JOH-UNI-ea72002d-7_1 molecule c1ccc2c(c1)cncc2N(C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)NS(=O)(=O)F −13.1 ± 0.2
57 DAR-DIA-5ff57136-12_2 molecule c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −13.1 ± 0.2
58 ALP-UNI-3735e77e-1_1 molecule c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl −13.0 ± 0.2
59 EN300-186536_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCCCC5)n6cnnn6 −13.0 ± 0.3
60 EN300-378373_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC5CC5 −13.0 ± 0.2
61 VLA-UNK-56836b69-2_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)NC3=O −13.0 ± 0.2
62 EN300-170985_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5OCCCO5 −13.0 ± 0.2
63 VLA-UCB-34f3ed0c-9_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 −13.0 ± 0.2
64 EN300-6497444_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cnn6c5OC[C@@H](C6)O −13.0 ± 0.3
65 EDJ-MED-6864a934-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N −13.0 ± 0.3
66 EN300-260816_3_2_1 molecule CN1CC[C@H](C1=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.0 ± 0.3
67 DAR-DIA-5ff57136-17_1_1 molecule c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.9 ± 0.2
68 EN300-1073320_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O −12.9 ± 0.2
69 PET-UNK-12d8d43f-1_1 molecule c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl −12.9 ± 0.2
70 DAR-DIA-5ff57136-16_1 molecule C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.9 ± 0.1
71 EN300-1709101_1_1_1 molecule Cc1nc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.9 ± 0.2
72 EN300-658559_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CC5)n6ccnn6 −12.8 ± 0.3
73 PET-UNK-abc197b8-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@H](CNC3=O)c4cccc(c4)Cl −12.8 ± 0.3
74 EN300-254908_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCOCC5)n6cnnn6 −12.8 ± 0.3
75 EN300-6739934_1_1_1 molecule Cc1cc(nn1CCO)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.8 ± 0.3
76 EN300-3031933_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@@]6(O5)CCOC6 −12.8 ± 0.3
77 VLA-UCB-50c39ae8-9_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl)CCC6CCCCC6 −12.8 ± 0.4
78 EDG-MED-90036822-19_2 molecule Cn1ccnc1[C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −12.8 ± 0.2
79 EN300-124555_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6c(nc5)n[nH]n6 −12.8 ± 0.2
80 EN300-222357_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCc5cn[nH]n5 −12.8 ± 0.3
81 DAR-DIA-9e4459de-15_4 molecule c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −12.8 ± 0.4
82 DAR-DIA-6be260fc-1_1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CNc5c4cc(cc5)Cl −12.8 ± 0.3
83 EN300-100689_1_1_1 molecule CC(=O)N1CCO[C@@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.7 ± 0.3
84 VLA-UCB-34f3ed0c-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 −12.7 ± 0.2
85 EN300-6764836_1_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@@H]6[C@H]([C@@H]([C@H]5O6)O)O −12.7 ± 0.3
86 EN300-1644723_1_5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5[C@@H]6[C@H]5COCC6 −12.7 ± 0.2
87 EN300-7431629_1_2_1 molecule Cc1nnc2n1CC[C@]2(C)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −12.7 ± 0.3
88 VLA-UCB-1dbca3b4-13_1 molecule c1ccc2c(c1)cncc2N3C(=O)CCN(C3=O)c4cccc(c4)Cl −12.7 ± 0.3
89 EN300-748981_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCn6c5nnc6 −12.7 ± 0.3
90 MIC-UNK-50cce87d-9_1 molecule c1cc(cc(c1)Cl)[C@@H]2CCCN(C2=O)c3cncc4c3c(ccc4)F −12.7 ± 0.3
91 MAK-UNK-c749d764-29_2 molecule c1ccc2c(c1)cncc2N(C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)C(=O)ON −12.7 ± 0.3
92 EN300-128324_1_1_1 molecule Cn1cc(c(=O)c2c1n(nc2)C)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −12.7 ± 0.3
93 EN300-393341_1_1_1 molecule COc1cc(nc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)OC −12.6 ± 0.2
94 DAR-DIA-5ff57136-12_2_1 molecule c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −12.6 ± 0.2
95 EN300-6479181_1_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H]6N5C(=O)CC6 −12.6 ± 0.4
96 EN300-243465_1_1_1 molecule Cn1c(cc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −12.6 ± 0.2
97 EN300-685077_1_1_1 molecule COCCn1cccc(c1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.6 ± 0.3
98 EN300-261210_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@]5(CCOC5)C#N −12.6 ± 0.3
99 DAR-DIA-6be260fc-3_1 molecule C[C@H]1CN(C(=O)[C@@]12CNc3c2cc(cc3)Cl)c4cncc5c4cccc5 −12.6 ± 0.3
100 EN300-1600312_1_1_1 molecule Cc1cc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.6 ± 0.2
Last updated 2021-02-11T02:25:24.229849+00:00
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