Microstates

Showing 1 through 100 of 763
Rank Microstate SMILES ΔG / kcal M-1
1 DAR-DIA-56cf811e-1_1 molecule C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −13.9 ± 0.1
2 TRY-UNI-9f475305-8_1 molecule Cc1cc(no1)CN(C(=O)[C@@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 −13.6 ± 0.3
3 TRY-UNI-9f475305-8_2 molecule Cc1cc(no1)CN(C(=O)[C@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 −13.4 ± 0.3
4 PET-UNK-12d8d43f-2_1 molecule COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −12.7 ± 0.2
5 JOH-UNI-a38a7bdd-7_2 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@@H]3C(F)(F)F −11.5 ± 0.2
6 JOH-UNI-a38a7bdd-7_3 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@H]3C(F)(F)F −10.9 ± 0.2
7 EDJ-MED-ee07cf00-13_2 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −10.7 ± 0.2
8 EDJ-MED-c8e7a002-17_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3n[nH]c(=O)n3cnc2Cl −10.5 ± 0.1
9 BAR-COM-0f94fc3d-24_1 molecule c1ccc2c(c1)ncn2NC(=O)C(c3cccc(c3)Cl)(F)F −10.4 ± 0.1
10 MIC-UNK-5a93dd5f-12_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 −10.2 ± 0.1
11 EDJ-MED-c8e7a002-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3nnnn3cnc2Cl −9.8 ± 0.1
12 JAN-GHE-83b26c96-7_1 molecule Cc1c(cncn1)NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C −9.8 ± 0.2
13 MIC-UNK-c66144cb-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl −9.8 ± 0.2
14 RUB-POS-1325a9ea-18_1 molecule c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F −9.82 ± 0.03
15 PET-UNK-1320d94d-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −9.7 ± 0.2
16 EDJ-MED-c8e7a002-1_1 molecule COc1ccc2c(c1)onc2NC(=O)Cc3cccc(c3)Cl −9.6 ± 0.1
17 ALP-POS-3b848b35-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl −9.6 ± 0.2
18 PET-UNK-ac320b15-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −9.6 ± 0.2
19 EDJ-MED-076d6e64-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2nnc3 −9.6 ± 0.1
20 BAR-COM-ebf5acce-14_1 molecule Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl −9.5 ± 0.2
21 JAN-GHE-5a013bed-9_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncnc2 −9.5 ± 0.1
22 JAN-GHE-f4ca5a00-20_2 molecule CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 −9.5 ± 0.2
23 MIC-UNK-5a93dd5f-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 −9.5 ± 0.1
24 MIC-UNK-d36ab305-4_2 molecule CN(C)c1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.2
25 PET-UNK-1320d94d-21_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.2
26 JOH-UNI-a38a7bdd-7_4 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@H]3C(F)(F)F −9.4 ± 0.2
27 MIC-UNK-5a93dd5f-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 −9.4 ± 0.2
28 JAN-GHE-f4ca5a00-18_2 molecule CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 −9.4 ± 0.2
29 VLA-UNK-dc1d9354-1_1 molecule c1ccc2c(c1)[nH]c(=O)n2NC(=O)Cc3cccc(c3)Cl −9.4 ± 0.1
30 EDJ-MED-ee07cf00-11_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −9.4 ± 0.2
31 MIC-UNK-c66144cb-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3cccc(c3)F)c4cccc(c4)Cl −9.3 ± 0.2
32 MIC-UNK-5a93dd5f-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 −9.3 ± 0.2
33 MAK-UNK-c749d764-22_6 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.3 ± 0.2
34 PET-UNK-1320d94d-29_1 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −9.2 ± 0.2
35 MIC-UNK-c66144cb-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3ccc(cc3)F)c4cccc(c4)Cl −9.2 ± 0.2
36 JAN-GHE-5a013bed-4_1 molecule c1cc(cc(c1)Cl)CC(=O)Nn2cn[nH]c2=O −9.2 ± 0.1
37 VLA-UNK-411a133b-1_1 molecule Cn1nc(nn1)NC(=O)Cc2cccc(c2)Cl −9.2 ± 0.1
38 TRY-UNI-9f475305-3_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)c3nnc(s3)C −9.2 ± 0.1
39 SAM-UNK-2684b532-3_2 molecule Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)c3nnc(s3)C −9.1 ± 0.1
40 PET-UNK-1320d94d-1_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.1 ± 0.2
41 MAT-POS-bfb445d4-2_1 molecule c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl −9.11 ± 0.07
42 DAR-DIA-076fb6ea-6_1 molecule Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl −9.0 ± 0.2
43 VLA-UNK-9a7dc93f-7_1 molecule CO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −8.91 ± 0.05
44 MAK-UNK-ffc90da7-4_6 molecule C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.9 ± 0.2
45 PET-UNK-ac320b15-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.9 ± 0.2
46 EDJ-MED-c8e7a002-13_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccc3F)[nH]n2 −8.9 ± 0.1
47 PET-UNK-1320d94d-25_1 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −8.9 ± 0.2
48 MAK-UNK-ffc90da7-4_8 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.8 ± 0.3
49 JOH-UNI-a38a7bdd-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F −8.8 ± 0.2
50 PET-UNK-1320d94d-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −8.8 ± 0.2
51 MAK-UNK-c749d764-6_4 molecule C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −8.8 ± 0.3
52 PET-UNK-6314f867-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C#N −8.8 ± 0.1
53 EDJ-MED-ee07cf00-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.8 ± 0.2
54 MIC-UNK-5a93dd5f-3_10 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 −8.8 ± 0.2
55 MAT-POS-bb423b95-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)O −8.8 ± 0.1
56 MAK-UNK-ffc90da7-1_4 molecule C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −8.8 ± 0.2
57 MIC-UNK-5a93dd5f-3_14 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 −8.8 ± 0.2
58 PET-UNK-1320d94d-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −8.8 ± 0.2
59 EDJ-MED-97c1bf5c-2_1 molecule COc1c(c2nnnn2cn1)NC(=O)Cc3cccc(c3)Cl −8.8 ± 0.1
60 PET-UNK-5ecb6237-1_1 molecule c1ccc2c(c1)cncc2N(C#N)C(=O)Cc3cccc(c3)Cl −8.8 ± 0.2
61 JOH-UNI-ee5ed7c8-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl −8.7 ± 0.1
62 EDJ-MED-ee07cf00-2_2 molecule Cc1c(c(=O)n2c(n1)cc[nH]2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −8.7 ± 0.2
63 PET-UNK-10339a1d-1_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.7 ± 0.2
64 DAR-DIA-076fb6ea-3_1 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −8.7 ± 0.2
65 MIC-UNK-5a93dd5f-3_12 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 −8.7 ± 0.2
66 EDJ-MED-ee07cf00-11_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.7 ± 0.2
67 JAN-GHE-83b26c96-15_1 molecule Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl −8.7 ± 0.2
68 MIC-UNK-d36ab305-1_2 molecule CC(=O)Nc1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.7 ± 0.1
69 MIC-UNK-5a93dd5f-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 −8.7 ± 0.2
70 DAR-DIA-076fb6ea-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C −8.7 ± 0.2
71 JOH-UNI-3fc3434e-7_2 molecule CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl −8.6 ± 0.2
72 EDJ-MED-ee07cf00-11_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −8.6 ± 0.2
73 MIC-UNK-5a93dd5f-3_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@@H]5C4 −8.6 ± 0.2
74 PET-UNK-6314f867-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C#N −8.6 ± 0.2
75 JIN-POS-6dc588a4-16_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3ccncc3on2 −8.5 ± 0.1
76 PET-UNK-b38839dc-2_1 molecule COc1cc2c(cc1Cl)cncc2NC(=O)Cc3cccc(c3)Cl −8.5 ± 0.1
77 PET-UNK-ac320b15-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −8.5 ± 0.2
78 MAT-POS-a13804f0-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.51 ± 0.09
79 ROB-UNI-daaf9793-3_1 molecule c1ccc2c(c1)cc(cc2O)NC(=O)Cc3cccc(c3)Cl −8.5 ± 0.1
80 JIN-POS-6dc588a4-17_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cc3nccn3cn2 −8.5 ± 0.2
81 PET-UNK-1320d94d-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −8.5 ± 0.2
82 JAN-GHE-5a013bed-2_1 molecule c1ccc2c(c1)ncn2NC(=O)Cc3cccc(c3)Cl −8.41 ± 0.07
83 JAN-GHE-f4ca5a00-17_1 molecule c1cc(cc(c1)Cl)CC(=O)Nn2c(cnn2)C3CC3 −8.4 ± 0.1
84 MAK-UNK-c749d764-22_8 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.3 ± 0.2
85 PET-UNK-1320d94d-30_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −8.3 ± 0.2
86 EDJ-MED-c8e7a002-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3nncn3cnc2Cl −8.3 ± 0.1
87 MAT-POS-f7918075-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −8.29 ± 0.04
88 EDJ-MED-ee07cf00-7_2 molecule Cc1c(c(=O)ccn1CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] −8.3 ± 0.3
89 PET-UNK-1320d94d-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −8.2 ± 0.2
90 MIC-UNK-50cce87d-3_1 molecule Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −8.24 ± 0.07
91 ADA-UCB-6c2cb422-11_1 molecule COc1ccccc1CO[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −8.2 ± 0.2
92 PET-UNK-6c2be958-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −8.2 ± 0.2
93 PET-UNK-e274cad4-1_1 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −8.2 ± 0.1
94 MAT-POS-a13804f0-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.15 ± 0.09
95 PET-UNK-1320d94d-22_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.1 ± 0.2
96 JOH-UNI-a38a7bdd-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F −8.1 ± 0.2
97 ROB-UNI-daaf9793-4_1 molecule c1ccc2c(c1)C[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −8.1 ± 0.1
98 MAT-POS-f7918075-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −8.1 ± 0.1
99 RIT-UNK-fa3975ff-1_2 molecule COc1ccnc(c1)NC(=O)[C@H](C#N)c2cccc(c2)Cl −8.1 ± 0.3
100 EDJ-MED-00c1612e-1_1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −8.12 ± 0.08
Last updated 2021-11-12T06:11:06.748777+00:00
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