| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
DAR-DIA-5ff57136-12_2
|
|
c1ccc2c(c1)cncc2N(C#C[C@H]3CCCN3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−12.6
± 0.2
|
| 2 |
VLA-UCB-34f3ed0c-21_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@H]5CC(=O)NC5 |
−12.5
± 0.4
|
| 3 |
DAR-DIA-5ff57136-13_1
|
|
C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−12.5
± 0.1
|
| 4 |
EDJ-MED-28ec730d-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 |
−12.4
± 0.2
|
| 5 |
VLA-UCB-34f3ed0c-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5cc[nH]n5 |
−12.4
± 0.2
|
| 6 |
VLA-UCB-34f3ed0c-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5c[nH]c(=O)o5 |
−12.3
± 0.3
|
| 7 |
MAK-UNK-8be7dca9-6_1
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)CN |
−12.03
± 0.10
|
| 8 |
MAK-UNK-3875bbc8-2_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.97
± 0.08
|
| 9 |
DAR-DIA-5ff57136-17_1
|
|
c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.9
± 0.2
|
| 10 |
NAU-LAT-b7d8c353-8_1
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)CN |
−11.92
± 0.10
|
| 11 |
JOH-SUS-a69c159d-6_1
|
|
c1ccc2c(c1)c(c(nc2F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.88
± 0.06
|
| 12 |
VLA-UCB-34f3ed0c-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@@H]5CC(=O)NC5 |
−11.9
± 0.3
|
| 13 |
JOH-SUS-a69c159d-7_1
|
|
c1cc2c(cc1F)c(c(nc2F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.83
± 0.06
|
| 14 |
EDJ-MED-e4b030d8-6_1
|
|
CCC[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−11.5
± 0.1
|
| 15 |
EDJ-MED-28ec730d-2_1
|
|
COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−11.4
± 0.2
|
| 16 |
DAR-DIA-0d514e7d-4_1
|
|
C[C@H]1COc2c(cc(cc2OC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−11.4
± 0.2
|
| 17 |
VLA-UCB-50c39ae8-1_1
|
|
CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.3
± 0.2
|
| 18 |
BEN-BAS-5c03e89e-1_2
|
|
CC(C)([C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−11.2
± 0.1
|
| 19 |
DAR-DIA-0d514e7d-28_1
|
|
C[C@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl |
−11.13
± 0.10
|
| 20 |
MAK-UNK-8be7dca9-1_1
|
|
c1cc2c(cc1CN3CCNCC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−11.1
± 0.1
|
| 21 |
EDJ-MED-28ec730d-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 |
−11.1
± 0.2
|
| 22 |
MAK-UNK-83e0a0b4-2_1
|
|
c1cc2c(cc1CN3CCNCC3)cncc2N(CCNC4CNC4)C(=O)[C@@H]5CCOc6c5cc(cc6)Cl |
−11.0
± 0.3
|
| 23 |
MAK-UNK-3875bbc8-1_1
|
|
Cc1ccc2c(c1)[C@@H](CCO2)C(=O)N(C)c3cncc4c3cccc4 |
−10.96
± 0.09
|
| 24 |
PET-UNK-29afea89-1_1
|
|
C#C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.9
± 0.1
|
| 25 |
JOH-SUS-a69c159d-5_1
|
|
c1cc2c(cc1F)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.82
± 0.05
|
| 26 |
ADA-UCB-dc2b944c-16_1
|
|
CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C |
−10.7
± 0.1
|
| 27 |
JOH-SUS-a69c159d-2_1
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.73
± 0.05
|
| 28 |
MAK-UNK-8be7dca9-5_1
|
|
c1cc2c(cc1CN)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.71
± 0.09
|
| 29 |
ALP-POS-d3acb8cc-1_1
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.69
± 0.09
|
| 30 |
DAR-DIA-6a508060-10_2
|
|
C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.7
± 0.1
|
| 31 |
JOH-UNI-f51e3bbc-4_1
|
|
COc1c(c2ccccc2cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.7
± 0.1
|
| 32 |
MAK-UNK-8be7dca9-4_1
|
|
c1cc2cncc(c2cc1N3CCNCC3)NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−10.65
± 0.09
|
| 33 |
MAT-POS-8a69d52e-4_2
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−10.65
± 0.06
|
| 34 |
DAR-DIA-0d514e7d-8_1
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)C#N |
−10.60
± 0.08
|
| 35 |
MAT-POS-8a69d52e-1_4
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.6
± 0.1
|
| 36 |
DAR-DIA-0d514e7d-25_1
|
|
C[C@H]1COc2c(cc(cc2OC)Cl)[C@]1(C)C(=O)Nc3cncc4c3cccc4 |
−10.6
± 0.1
|
| 37 |
JAG-UCB-706446eb-4_1
|
|
CCOC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.6
± 0.2
|
| 38 |
MAK-UNK-8be7dca9-7_1
|
|
c1cc2cncc(c2cc1C(=O)O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.41
± 0.09
|
| 39 |
BEN-BAS-5c03e89e-1_1
|
|
CC(C)([C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−10.3
± 0.2
|
| 40 |
DAR-DIA-0d514e7d-1_1
|
|
C[C@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 |
−10.3
± 0.1
|
| 41 |
BEN-DND-c852c98b-4_1
|
|
c1cc2cncc(c2cc1O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.28
± 0.05
|
| 42 |
DAR-DIA-23e5a6a0-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6(N5)CCC6)Cl |
−10.3
± 0.4
|
| 43 |
EDJ-MED-e4b030d8-11_1
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−10.25
± 0.06
|
| 44 |
BEN-DND-c852c98b-1_1
|
|
c1cc2cncc(c2cc1C#N)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.23
± 0.05
|
| 45 |
PET-UNK-29afea89-2_1
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.2
± 0.1
|
| 46 |
DAR-DIA-6a508060-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C#N |
−10.14
± 0.07
|
| 47 |
ALP-POS-696356e4-1_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.91
± 0.05
|
| 48 |
BEN-DND-c852c98b-6_1
|
|
c1cc2cncc(c2cc1OC(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.90
± 0.07
|
| 49 |
MAT-POS-8a69d52e-1_3
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.90
± 0.06
|
| 50 |
BEN-DND-c852c98b-5_1
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.89
± 0.09
|
| 51 |
MAK-UNK-8be7dca9-2_1
|
|
c1cc2c(cc1CC(=O)N)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.84
± 0.09
|
| 52 |
ALP-POS-d3acb8cc-4_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.80
± 0.06
|
| 53 |
NAU-LAT-0543f7f2-10_2
|
|
CC(=O)NCCOc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−9.8
± 0.3
|
| 54 |
EDJ-MED-e4b030d8-2_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.78
± 0.05
|
| 55 |
EDJ-MED-e4b030d8-13_1
|
|
C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.77
± 0.07
|
| 56 |
MAT-POS-b3e365b9-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.75
± 0.04
|
| 57 |
MAT-POS-f7918075-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.74
± 0.05
|
| 58 |
VLA-UCB-1dbca3b4-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.71
± 0.04
|
| 59 |
DAR-DIA-0d514e7d-29_1
|
|
C[C@@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl |
−9.7
± 0.2
|
| 60 |
EDJ-MED-e4b030d8-7_1
|
|
COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−9.7
± 0.1
|
| 61 |
BEN-DND-c852c98b-7_1
|
|
c1cc2cncc(c2cc1C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.58
± 0.06
|
| 62 |
DAR-DIA-23e5a6a0-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6(N5)COC6)Cl |
−9.6
± 0.5
|
| 63 |
ADA-UCB-dc2b944c-11_1
|
|
c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.56
± 0.08
|
| 64 |
BEN-DND-c852c98b-2_1
|
|
c1cc2cncc(c2cc1OC(F)(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.52
± 0.07
|
| 65 |
VLA-UCB-05e51b3f-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−9.5
± 0.3
|
| 66 |
MAT-POS-11b63608-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Br |
−9.43
± 0.06
|
| 67 |
DAR-DIA-23e5a6a0-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6(N5)CCC6)Cl |
−9.4
± 0.3
|
| 68 |
EDJ-MED-e4b030d8-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)Cl |
−9.4
± 0.1
|
| 69 |
DAR-DIA-6a508060-4_2
|
|
COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−9.4
± 0.1
|
| 70 |
ADA-UCB-dc2b944c-10_1
|
|
Cc1c(c2ccccc2cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.4
± 0.1
|
| 71 |
MAK-UNK-8be7dca9-9_1
|
|
c1cc2c(cc1C(=O)O)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.16
± 0.07
|
| 72 |
EDJ-MED-e4b030d8-1_1
|
|
C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.1
± 0.1
|
| 73 |
MAK-UNK-8be7dca9-8_1
|
|
c1cc2cncc(c2cc1CC(=O)O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.10
± 0.08
|
| 74 |
DAR-DIA-23e5a6a0-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6(N5)CC6)Cl |
−9.1
± 0.4
|
| 75 |
DAR-DIA-6a508060-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C5CC5 |
−9.0
± 0.1
|
| 76 |
DAR-DIA-6a508060-13_2
|
|
CS(=O)(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.3
|
| 77 |
ADA-UCB-dc2b944c-9_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)Br |
−9.0
± 0.1
|
| 78 |
ADA-UCB-dc2b944c-12_1
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.94
± 0.07
|
| 79 |
DAR-DIA-6a508060-9_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−8.9
± 0.3
|
| 80 |
VLA-UCB-1dbca3b4-14_1
|
|
C[C@@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.1
|
| 81 |
BEN-DND-c852c98b-3_1
|
|
CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)O |
−8.90
± 0.09
|
| 82 |
MAK-UNK-8be7dca9-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4OC[C@@H]3CN)Cl |
−8.9
± 0.1
|
| 83 |
DAR-DIA-23e5a6a0-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6(N5)CC6)Cl |
−8.8
± 0.3
|
| 84 |
EDJ-MED-e4b030d8-8_1
|
|
Cc1c(ccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4)Cl |
−8.78
± 0.07
|
| 85 |
ADA-UCB-dc2b944c-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F |
−8.77
± 0.07
|
| 86 |
ADA-UCB-dc2b944c-5_1
|
|
Cc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−8.75
± 0.06
|
| 87 |
JOH-SUS-a69c159d-1_1
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.69
± 0.06
|
| 88 |
EDJ-MED-e4b030d8-3_1
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.69
± 0.07
|
| 89 |
ADA-UCB-dc2b944c-8_1
|
|
c1cc2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)c(c1)Cl |
−8.48
± 0.06
|
| 90 |
MAK-UNK-8be7dca9-10_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@H](Oc4c3cc(cc4)Cl)C(=O)O |
−8.26
± 0.09
|
| 91 |
ALP-UNI-4b8a177c-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(ccc4O)Cl |
−7.7
± 0.2
|
| 92 |
EDJ-MED-28ec730d-1_1
|
|
COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.5
± 0.2
|
| 93 |
MAK-UNK-8be7dca9-3_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4OC[C@H]3CN)Cl |
−7.4
± 0.1
|
| 94 |
JOH-UNI-f51e3bbc-3_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)O |
−7.4
± 0.2
|
| 95 |
ALP-POS-477dc5b7-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CC5 |
−6.87
± 0.09
|
| 96 |
MAK-UNK-8be7dca9-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[C@@H](Oc4c3cc(cc4)Cl)C(=O)O |
−6.7
± 0.1
|
| 97 |
JAG-UCB-706446eb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)O |
−6.5
± 0.2
|
| 98 |
JOH-SUS-a69c159d-3_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.2
|
| 99 |
DAR-DIA-6a508060-13_1
|
|
CS(=O)(=O)NCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.2
± 0.3
|