Microstates

Showing 1 through 100 of 1789
Rank Microstate SMILES ΔG / kcal M-1
1 DAR-DIA-5ff57136-12_2 molecule c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −13.0 ± 0.2
2 DAR-DIA-5ff57136-16_1 molecule C[C@@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.6 ± 0.2
3 DAR-DIA-5ff57136-17_1 molecule c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.5 ± 0.2
4 EN300-263085_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)n6cnnn6 −12.5 ± 0.3
5 EN300-99391_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CO[C@@H]5CCOC5 −12.4 ± 0.4
6 EN300-1073320_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O −12.2 ± 0.4
7 EN300-1696962_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCCn5cnnn5 −12.1 ± 0.3
8 EN300-219496_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CCC[N@](C5)S(=O)(=O)N −12.1 ± 0.6
9 EN300-364679_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCn5cnnn5 −12.1 ± 0.3
10 EN300-1703852_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C[C@H]5COC(=O)N5 −12.0 ± 0.3
11 EN300-33513_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CSCC(=O)N −12.0 ± 0.3
12 EN300-86878_1_1 molecule C#CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.9 ± 0.2
13 EN300-251396_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@](C5)(CO)O −11.9 ± 0.5
14 ALP-UNI-44c99a80-2_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −11.9 ± 0.2
15 DAR-DIA-5ff57136-10_1 molecule c1ccc2c(c1)cncc2N(C#CC#N)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.9 ± 0.1
16 EN300-174603_3_1 molecule CN(C(=O)CCOCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC −11.8 ± 0.3
17 EN300-315792_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCC(F)F −11.8 ± 0.3
18 EN300-195924_3_1 molecule C[C@@]1(CCC(=O)NC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.8 ± 0.4
19 EN300-254883_1_1 molecule Cc1c(non1)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.8 ± 0.2
20 EN300-2908024_3_1 molecule CC[C@@](C)(C(=O)N)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.8 ± 0.5
21 DAR-DIA-5ff57136-13_1 molecule C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.7 ± 0.1
22 DAR-DIA-5ff57136-12_1 molecule c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −11.7 ± 0.2
23 EN300-1911992_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]([C@@H]5CCOC5)O −11.7 ± 0.5
24 EN300-702714_1_1 molecule Cc1c(c(=O)cco1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.3
25 EN300-301925_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@]5(CCCOC5)C#N −11.7 ± 0.4
26 EN300-365398_3_1 molecule Cn1c(nnn1)CCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.4
27 EN300-197715_3_1 molecule Cc1nnnn1CCCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.7 ± 0.3
28 EN300-260816_3_2 molecule CN1CC[C@H](C1=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.6 ± 0.3
29 EN300-10170_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H](CO)NC(=O)N −11.5 ± 0.3
30 FRA-DIA-13af2da5-2_1 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.5 ± 0.2
31 EN300-212341_1_1 molecule Cn1ccnc1COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.5 ± 0.3
32 EN300-106432_1_1 molecule C#CCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.5 ± 0.2
33 EN300-39501_1_1 molecule COCCS(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.5 ± 0.3
34 EN300-113218_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS[C@@H]5CCOC5=O −11.4 ± 0.4
35 EN300-173006_3_1 molecule C[C@@H](c1nnnn1C)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.4 ± 0.3
36 VLA-UCB-34f3ed0c-21_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@@H]5CC(=O)NC5 −11.4 ± 0.4
37 EN300-783124_1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]([C@H]5CCOC5)F −11.4 ± 0.2
38 EN300-80522_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC[C@H]5CCOC5 −11.3 ± 0.3
39 EN300-310398_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CCN(CC5)S(=O)(=O)N −11.3 ± 0.3
40 EN300-10895_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCC#N −11.3 ± 0.2
41 EN300-62574_3_1 molecule Cn1c(nnn1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.3 ± 0.3
42 EN300-204936_1_1 molecule Cn1c(cnn1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.2 ± 0.2
43 EN300-246440_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)n6cncn6 −11.2 ± 0.5
44 EN300-67023_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS(=O)(=O)C[C@@H]5CCCO5 −11.2 ± 0.4
45 EN300-202922_3_2 molecule C[C@H]([C@@](C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O −11.2 ± 0.3
46 EN300-260152_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5cnns5 −11.2 ± 0.2
47 EN300-172179_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CN5CCOC5=O −11.2 ± 0.3
48 EN300-171766_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCc5n[nH]c(=O)s5 −11.2 ± 0.3
49 EN300-65839_4_2 molecule CC[C@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.2 ± 0.4
50 EN300-218116_2_1 molecule CC(CO)(CO)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.2 ± 0.4
51 EN300-103144_1_2 molecule CSCC[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −11.2 ± 0.3
52 VLA-UCB-50c39ae8-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 −11.2 ± 0.4
53 EN300-1600517_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H](CO)F −11.2 ± 0.3
54 EN300-60033_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC[C@@H]5CCCO5 −11.1 ± 0.3
55 EN300-246747_3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5CC(=O)NC5 −11.1 ± 0.3
56 EN300-7436306_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NO[C@H]6[C@@H]5COC6 −11.1 ± 0.2
57 EN300-1719075_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@](C6(C5)COC6)(CO)F −11.1 ± 0.4
58 EN300-6494158_3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5C[C@@H](CO5)CO −11.1 ± 0.4
59 EN300-195756_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CCC(=O)N5 −11.1 ± 0.3
60 EN300-07879_1_1 molecule CSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.1 ± 0.2
61 DAR-DIA-5ff57136-16_2 molecule C[C@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −11.1 ± 0.2
62 EN300-120820_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cn5cn[nH]c5=O −11.0 ± 0.3
63 EN300-12929_1_1 molecule Cc1cc(no1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.3
64 EN300-92472_1_1 molecule Cn1c(ccn1)COCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.3
65 EN300-13890_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS[C@H]5CCS(=O)(=O)C5 −11.0 ± 0.3
66 EN300-205635_1_1 molecule COC(=O)COCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.2
67 EN300-179091_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC(F)F −11.0 ± 0.3
68 EN300-6494158_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5C[C@@H](CO5)CO −11.0 ± 0.3
69 EN300-80522_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC[C@@H]5CCOC5 −11.0 ± 0.3
70 EN300-21303_1_1 molecule CCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.3
71 EN300-175186_3_1 molecule C[C@@H](CO)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.3
72 VLA-UCB-551c2366-1_1 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −11.0 ± 0.2
73 EN300-6482967_2_1 molecule CNS(=O)(=O)CCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −11.0 ± 0.4
74 EN300-195590_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CCCNC(=O)C5 −11.0 ± 0.4
75 DAR-DIA-6a508060-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −11.0 ± 0.3
76 EN300-316258_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COCc5cc[nH]c(=O)c5 −10.9 ± 0.3
77 EN300-1932780_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H](C(F)F)O −10.9 ± 0.3
78 VLA-UCB-34f3ed0c-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5ccn[nH]5 −10.9 ± 0.3
79 DAR-DIA-23e5a6a0-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6(CC6)C[NH2+]5)Cl −10.9 ± 0.5
80 EN300-216673_2_1 molecule Cn1c(cnn1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.9 ± 0.3
81 EN300-185378_3_1 molecule C[C@@H](COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −10.9 ± 0.3
82 EN300-1715993_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCn5ccnn5 −10.9 ± 0.2
83 EN300-227218_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[N@@H+]6CC[C@H]5C6 −10.9 ± 0.3
84 EN300-11195_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCC5 −10.8 ± 0.3
85 MAK-UNK-3875bbc8-2_1 molecule CN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −10.84 ± 0.09
86 EN300-1600517_3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H](CO)F −10.8 ± 0.3
87 EN300-47606_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC[C@@H]5CCS(=O)(=O)C5 −10.8 ± 0.5
88 EN300-299532_1_2 molecule CC(C)([C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O −10.8 ± 0.2
89 EN300-173006_3_2 molecule C[C@H](c1nnnn1C)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.8 ± 0.3
90 EN300-246747_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CC(=O)NC5 −10.8 ± 0.3
91 EN300-60033_1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)COC[C@H]5CCCO5 −10.8 ± 0.3
92 MAK-UNK-83e0a0b4-3_1 molecule c1ccc2c(c1)cncc2N(CCNC3C[NH2+]C3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −10.8 ± 0.4
93 EN300-73772_4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCc5[nH]c(=O)[nH]n5 −10.8 ± 0.3
94 ALP-UNI-44c99a80-3_1 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −10.8 ± 0.2
95 EN300-83766_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC#CCO −10.8 ± 0.2
96 EN300-108236_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cn5cc(nn5)CO −10.8 ± 0.3
97 EN300-128750_1_1 molecule CC(=O)N(C)CCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.8 ± 0.3
98 EN300-175186_4_2 molecule C[C@H](CO)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −10.7 ± 0.3
99 EN300-1724086_1_2 molecule C[C@H]1C[C@@H](CN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N −10.7 ± 0.3
100 EN300-755161_3_1 molecule Cn1ncc(n1)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −10.7 ± 0.3
Last updated 2021-02-08T01:55:35.061410+00:00
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