Microstates

Showing 1 through 100 of 11295
Rank Microstate SMILES ΔG / kcal M-1
1 EN300-6494474_2_1 molecule Cn1cnnc1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −22.5 ± 0.2
2 EN300-07676_2_1 molecule c1ccc(cc1)CC(=O)NCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −22.3 ± 0.3
3 EN300-6744029_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccsc5n6cnnn6 −22.2 ± 0.3
4 EN300-6477475_2_1 molecule COCc1cc(no1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −22.2 ± 0.2
5 EN300-341337_2_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]56CCO[C@H]5CCOC6 −20.9 ± 0.2
6 EN300-25986_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5cccn5 −20.3 ± 0.2
7 EN300-36851_2_3 molecule C[C@@H]1C[C@H]1C(=O)NCCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −20.1 ± 0.3
8 EN300-6745453_2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5Cc6nncn6C5 −19.3 ± 0.2
9 EN300-39305_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CN5CCS(=O)(=O)CC5 −18.0 ± 0.2
10 EN300-27341_2_2 molecule CS(=O)(=O)N1CCC[C@H](C1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −17.3 ± 0.3
11 EN300-702062_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCCO[C@@H]5CCOC5 −17.1 ± 0.3
12 EN300-36096_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CN5CCCNC5=O −16.7 ± 0.2
13 EN300-103435_2_1 molecule Cc1cc(cc(=O)n1CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −16.2 ± 0.2
14 EN300-124164_2_1 molecule COCCN1CCN(CC1=O)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −15.8 ± 0.4
15 VLA-UCB-50c39ae8-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 −15.5 ± 0.5
16 EN300-197715_2_1 molecule Cc1nnnn1CCCOC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −15.4 ± 0.2
17 EN300-39439_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCCCC(=O)N −15.2 ± 0.3
18 EN300-1704404_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CNC(=O)CC56CCC6 −15.0 ± 0.2
19 EN300-7351945_1_1 molecule CC1(C[C@@H](CNC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −15.0 ± 0.2
20 EN300-205110_2_1 molecule C[C@H](CO)N(C)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −15.0 ± 0.3
21 EN300-719522_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCO[C@H]6[C@@H]5CCOC6 −14.6 ± 0.2
22 EN300-116249_2_1 molecule C[C@@](CNC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(CN(C)C)O −14.6 ± 0.7
23 EN300-42819_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCC(=O)NC5 −14.4 ± 0.2
24 EN300-248982_1_1 molecule Cn1c(cc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C#N −14.2 ± 0.2
25 EN300-305984_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccn6c5nnn6 −14.2 ± 0.2
26 EN300-135238_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cnn6c5[nH]cc6 −14.1 ± 0.2
27 EN300-7437779_1_1 molecule Cn1c(=O)c(c[nH]1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −14.1 ± 0.2
28 EN300-7437779_1_1 molecule Cn1c(=O)c(c[nH]1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −14.1 ± 0.2
29 EN300-122656_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]5(CCSC5)O −14.0 ± 0.5
30 EN300-202106_1_1 molecule Cn1c2c(c(ccn2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)nn1 −13.9 ± 0.2
31 EN300-222357_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCc5c[nH]nn5 −13.8 ± 0.2
32 EN300-297561_3_1 molecule CC(C)[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnnn5 −13.8 ± 0.3
33 EN300-702756_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CS(=O)(=O)CC(=O)N5 −13.7 ± 0.3
34 EN300-10334_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]56CCC(=O)N5CCS6 −13.7 ± 0.3
35 EN300-114526_1_1 molecule Cc1c(c(n[nH]1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −13.7 ± 0.2
36 EN300-1600312_1_1 molecule Cc1cc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.7 ± 0.2
37 EN300-1600312_1_1 molecule Cc1cc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.7 ± 0.2
38 EN300-378044_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC=CCO5 −13.7 ± 0.2
39 EN300-219496_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CCCN(C5)S(=O)(=O)N −13.7 ± 0.3
40 EN300-301416_3_1 molecule CS(=O)(=O)N1CCC(CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.6 ± 0.3
41 EN300-157541_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCS(=O)(=O)C[C@@H]5CO −13.6 ± 0.4
42 EN300-14752_1_1 molecule CC(=O)N1CCC[C@@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.6 ± 0.3
43 EN300-1251424_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N −13.6 ± 0.3
44 EN300-110423_1_1 molecule Cc1c(c(=O)[nH]o1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.6 ± 0.3
45 EN300-6479181_1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC[C@H]6N5C(=O)CC6 −13.6 ± 0.3
46 EN300-254908_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCOCC5)n6cnnn6 −13.5 ± 0.3
47 EN300-748981_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCn6c5nnc6 −13.5 ± 0.3
48 EN300-7549839_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn[nH]c5n6cnnn6 −13.5 ± 0.2
49 EN300-263085_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)n6cnnn6 −13.4 ± 0.3
50 EN300-76541_1_3 molecule CC[C@@H](C)[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C −13.4 ± 0.5
51 EN300-36731_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(ccs5)n6cnnn6 −13.4 ± 0.2
52 EN300-100689_1_1 molecule CC(=O)N1CCO[C@@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.4 ± 0.4
53 EN300-3031933_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCC6(O5)CCOC6 −13.3 ± 0.4
54 EN300-1709101_1_1 molecule Cc1nc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.3 ± 0.2
55 EN300-1726153_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccn6c5nnc6 −13.3 ± 0.3
56 EN300-322400_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5[C@H](OCCO5)C(F)(F)F −13.3 ± 0.2
57 EN300-365398_3_1 molecule Cn1c(nnn1)CCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.3 ± 0.3
58 EN300-42819_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCC(=O)NC5 −13.3 ± 0.2
59 EN300-243465_1_1 molecule Cn1c(cc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −13.3 ± 0.2
60 EN300-19900_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cnccn5 −13.3 ± 0.2
61 DAR-DIA-5ff57136-16_1 molecule C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −13.3 ± 0.2
62 EN300-106352_2_1 molecule CN(C)c1c(c(=O)[nH]cn1)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.2 ± 0.3
63 EN300-297872_1_1 molecule COCCCn1c(=O)ccc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.2 ± 0.3
64 EN300-3031933_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCC6(O5)CCOC6 −13.2 ± 0.3
65 EN300-6494693_1_1 molecule CCn1c(ncn1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.2 ± 0.2
66 EN300-147499_1_1 molecule Cc1cc(c(=O)[nH]n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.2 ± 0.3
67 EN300-6744029_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccsc5n6cnnn6 −13.2 ± 0.3
68 EN300-124652_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5CC(=O)N −13.1 ± 0.3
69 EN300-6764836_1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC6[C@@H]([C@H](C5O6)O)O −13.1 ± 0.3
70 EN300-102071_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccnc(c5)C(=O)N −13.1 ± 0.3
71 EN300-2007648_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C56CC(C5)CO6 −13.1 ± 0.2
72 EN300-65839_3_2 molecule CC[C@H](C(=O)N)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −13.1 ± 0.3
73 EN300-186536_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCCCC5)n6cnnn6 −13.1 ± 0.3
74 EN300-318284_1_1 molecule CC(C)[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C −13.1 ± 0.2
75 EN300-09334_1_1 molecule CCCn1c(=O)ccc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.1 ± 0.3
76 EN300-6739934_1_1 molecule Cc1cc(nn1CCO)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.1 ± 0.2
77 EN300-332002_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCc6n5c(=O)ccc6 −13.1 ± 0.3
78 EN300-378373_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC5CC5 −13.1 ± 0.2
79 EN300-99899_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CCO)c5cccnn5 −13.1 ± 0.3
80 EN300-7432302_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]56CC[C@H](C5)[C@@H]([C@@H]6O)O −13.1 ± 0.3
81 EN300-315854_1_1 molecule C[C@@]1(CCNC(=O)C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.1 ± 0.3
82 EN300-297561_1_2 molecule CC(C)[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnnn5 −13.1 ± 0.3
83 EN300-208236_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCCc6c5nn[nH]6 −13.0 ± 0.2
84 EN300-6497444_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cnn6c5OC[C@@H](C6)O −13.0 ± 0.2
85 EN300-86878_1_1 molecule C#CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −13.0 ± 0.2
86 EN300-250126_1_1 molecule CC(C)C[C@@H](C(=O)N)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −13.0 ± 0.3
87 EN300-170985_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5OCCCO5 −13.0 ± 0.2
88 EN300-74089_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCOCC5)C#N −13.0 ± 0.3
89 EN300-1273362_3_2 molecule C[C@]1(CN(C1=O)C)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −13.0 ± 0.3
90 EN300-42243_1_1 molecule CC(C)CS(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −13.0 ± 0.3
91 EN300-2010167_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc6n5nnc6 −12.9 ± 0.2
92 EN300-6731334_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C56CCN(CC5)S(=O)(=O)C6 −12.9 ± 0.4
93 EN300-189901_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccnc6c5[nH]c(=O)[nH]6 −12.9 ± 0.3
94 EN300-269453_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCc6nnnn6C5 −12.9 ± 0.3
95 EN300-259187_1_2 molecule CCN1C[C@H](CCC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.9 ± 0.3
96 DAR-DIA-5ff57136-11_1 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.9 ± 0.3
97 EN300-77520_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC5CCOCC5 −12.9 ± 0.2
98 EN300-264744_3_1 molecule CC(C)([C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F)O −12.9 ± 0.1
99 EN300-52983_1_2 molecule CN1C[C@H](CCC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.9 ± 0.3
100 EN300-197715_3_1 molecule Cc1nnnn1CCCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.9 ± 0.3
Last updated 2021-02-11T07:27:27.453800+00:00
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