| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
MAK-UNK-c749d764-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3O)C(F)F |
−17.7
± 0.2
|
| 2 |
LON-WEI-4d77710c-38_1
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−16.7
± 0.2
|
| 3 |
DAR-DIA-9e4459de-11_16
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−16.4
± 0.3
|
| 4 |
MAK-UNK-c749d764-6_1
|
|
C[C@@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−16.3
± 0.2
|
| 5 |
ALP-POS-347519b5-1_34
|
|
CS(=O)(=O)[N@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 |
−16.2
± 0.2
|
| 6 |
DAR-DIA-9e4459de-11_9
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−14.2
± 0.5
|
| 7 |
LON-WEI-5e7d1b3e-48_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3cc(ccc3OC)OC |
−14.2
± 0.2
|
| 8 |
KAD-UNI-cb0f2bbc-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cnn(c5)[C@@H]6CCS(=O)(=O)C6 |
−14.0
± 0.1
|
| 9 |
EDJ-MED-611d11e7-1_1
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C |
−13.7
± 0.1
|
| 10 |
DAR-DIA-ecdbc7dd-14_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCNc4c3cc(cc4)Cl)C[NH+]5CC5 |
−13.7
± 0.3
|
| 11 |
ALF-EVA-b701bd13-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(n4)Cl)Cl |
−13.6
± 0.1
|
| 12 |
LAU-MED-88a3970a-11_1
|
|
C[NH2+]CCCc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−13.6
± 0.2
|
| 13 |
MIC-UNK-cdc2493e-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@H]5CCC[C@H]5C4 |
−13.6
± 0.3
|
| 14 |
ALF-EVA-b701bd13-1_2
|
|
CC(=O)Nc1ccc2cncc(c2c1)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl |
−13.2
± 0.1
|
| 15 |
LON-WEI-5e7d1b3e-44_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccco3 |
−13.0
± 0.2
|
| 16 |
ALF-EVA-0b412456-6_1
|
|
CNc1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 |
−13.0
± 0.2
|
| 17 |
VLA-UCB-1dbca3b4-10_2
|
|
c1ccc2c(c1)cncc2N3C(=O)CC[C@H](C3=O)c4cccc(c4)Cl |
−12.8
± 0.2
|
| 18 |
MAT-POS-b5746674-34_2
|
|
CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−12.7
± 0.2
|
| 19 |
VLA-UCB-1dbca3b4-12_1
|
|
c1ccc2c(c1)cncc2n3c(c(n(c3=O)CC4CCCCC4)c5cccc(c5)Cl)[O-] |
−12.7
± 0.2
|
| 20 |
MAT-POS-4223bc15-13_11
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CC[C@H]5O |
−12.6
± 0.2
|
| 21 |
ALF-EVA-0b412456-8_2
|
|
c1cc2cncc(c2cc1C3C[NH2+]C3)NC(=O)Cc4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 |
−12.6
± 0.2
|
| 22 |
MAK-UNK-6ca90168-25_1
|
|
c1ccc2c(c1)cncc2C(=O)C(=O)Nc3cccc(c3)C#N |
−12.5
± 0.2
|
| 23 |
DAR-DIA-0d514e7d-6_1
|
|
C[C@H]1COc2c(cc(cc2OC3CC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−12.4
± 0.2
|
| 24 |
JAN-GHE-f375bf5b-1_2
|
|
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@H]2CCNC2=O)C(=O)Nc3cncc4c3cccc4 |
−12.1
± 0.2
|
| 25 |
ALP-POS-3b848b35-1_1
|
|
COc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−12.1
± 0.3
|
| 26 |
VLA-UCB-1dbca3b4-17_1
|
|
c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4cccc(c4)Cl)[O-] |
−12.1
± 0.4
|
| 27 |
ALF-EVA-ced740bd-2_1
|
|
COc1cc2cncc(c2c(c1)Cl)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−12.1
± 0.2
|
| 28 |
RAL-THA-4aa06b95-4_2
|
|
CN(C)C(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−11.6
± 0.1
|
| 29 |
MIC-UNK-0a05c952-1_7
|
|
c1ccc2c(c1)cncc2N3[C@@H](C[C@H](C3=O)c4cccc(c4)Cl)[C@H]5CO5 |
−11.6
± 0.2
|
| 30 |
LON-WEI-4d77710c-55_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccc4c(c3)OCO4 |
−11.6
± 0.2
|
| 31 |
LON-WEI-5e7d1b3e-59_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@@H]4CCCO4 |
−11.6
± 0.2
|
| 32 |
VLA-UCB-05e51b3f-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CCOc5c4cc(cc5)Cl |
−11.5
± 0.1
|
| 33 |
DAR-DIA-6a508060-9_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−11.4
± 0.4
|
| 34 |
ERI-UCB-ce40166b-4_1
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)Oc4cccnc4 |
−11.4
± 0.2
|
| 35 |
LON-WEI-4d77710c-34_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@@H](C3)c4ccccc4 |
−11.3
± 0.3
|
| 36 |
LON-WEI-4d77710c-23_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccc(c3)C(F)(F)F |
−11.3
± 0.2
|
| 37 |
MAT-POS-2492181e-10_3
|
|
C[C@@H]1CCCC[N@H+]1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−11.2
± 0.2
|
| 38 |
DAR-DIA-076fb6ea-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S |
−11.2
± 0.3
|
| 39 |
DAR-DIA-0d514e7d-31_11
|
|
C[C@@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−11.2
± 0.4
|
| 40 |
VLA-UCB-05e51b3f-7_1
|
|
CC(=O)N1CC[NH+](CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−11.2
± 0.2
|
| 41 |
MAT-POS-2492181e-6_1
|
|
CC1CC[NH+](CC1)CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−11.2
± 0.2
|
| 42 |
DAR-DIA-5ff57136-13_1
|
|
C#CCN(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.2
± 0.2
|
| 43 |
BEN-DND-a7517465-5_1
|
|
c1cc2cncc(c2c(c1)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−11.1
± 0.3
|
| 44 |
ALF-EVA-0b412456-5_2
|
|
c1cc2cncc(c2cc1C[NH3+])NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 |
−11.1
± 0.2
|
| 45 |
MIC-UNK-d36ab305-4_1
|
|
CN(C)c1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−11.1
± 0.2
|
| 46 |
MAT-POS-b5746674-98_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@H+]3CCc4ccccc4C3 |
−11.0
± 0.2
|
| 47 |
DAR-DIA-23e5a6a0-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6([NH2+]5)COC6)Cl |
−11.0
± 0.2
|
| 48 |
LON-WEI-4d77710c-37_1
|
|
CCN(CC)S(=O)(=O)c1ccc(cc1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−10.9
± 0.2
|
| 49 |
DAR-DIA-0f2f46c9-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC[N@](c4c3cc(cc4)Cl)S(=O)(=O)N |
−10.9
± 0.2
|
| 50 |
LON-WEI-4d77710c-50_1
|
|
CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−10.9
± 0.2
|
| 51 |
JOH-UNI-f51e3bbc-2_2
|
|
COc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−10.8
± 0.3
|
| 52 |
NIR-THE-ed286faa-2_1
|
|
CCNc1c2cc(ccc2c(cn1)C#N)N(c3cccc(c3)C(=O)N4CCSCC4)C(=O)CCl |
−10.8
± 0.3
|
| 53 |
LON-WEI-4d77710c-33_2
|
|
C[C@H]1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC |
−10.8
± 0.3
|
| 54 |
LON-WEI-4d77710c-4_1
|
|
Cc1ccc(c(c1)Br)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−10.7
± 0.2
|
| 55 |
KAD-UNI-877d7bed-8_2
|
|
CC(=O)N1CCN(CC1)C(=O)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl |
−10.7
± 0.2
|
| 56 |
EDG-MED-ba1ac7b9-31_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@H]6CCCOC6 |
−10.7
± 0.2
|
| 57 |
MIC-UNK-d36ab305-2_1
|
|
CC(=O)Nc1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.7
± 0.2
|
| 58 |
MAT-POS-4223bc15-12_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N |
−10.65
± 0.09
|
| 59 |
EDJ-MED-28ec730d-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5c[nH]nc5 |
−10.6
± 0.3
|
| 60 |
LON-WEI-4d77710c-53_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@@H+](C3)Cc4ccccc4F |
−10.6
± 0.2
|
| 61 |
MAK-UNK-ffc90da7-9_5
|
|
C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−10.6
± 0.5
|
| 62 |
MAT-POS-2492181e-3_1
|
|
CCC[NH+](CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C |
−10.6
± 0.2
|
| 63 |
DAR-DIA-0d514e7d-10_1
|
|
C[C@H]1COc2c(cc(cc2Nc3cnn(c3)C)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−10.6
± 0.2
|
| 64 |
MAT-POS-af71705c-2_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3=[NH+]N(CC3)c4ccccc4 |
−10.6
± 0.2
|
| 65 |
VLA-UCB-50c39ae8-9_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl)CCC6CCCCC6 |
−10.5
± 0.5
|
| 66 |
MAK-UNK-8be7dca9-8_2
|
|
c1cc2cncc(c2cc1CC(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−10.5
± 0.5
|
| 67 |
ALP-UNI-76695c4f-2_1
|
|
Cn1c(nnn1)C2CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.5
± 0.3
|
| 68 |
MAK-UNK-ffc90da7-5_2
|
|
C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−10.4
± 0.2
|
| 69 |
EDG-MED-4c68219f-1_4
|
|
C[C@H](CN1C(=O)[C@H](CO1)[NH3+])CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.2
|
| 70 |
ALP-UNI-dbbfd3db-18_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.4
± 0.2
|
| 71 |
DAR-DIA-9e4459de-13_7
|
|
c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−10.3
± 0.2
|
| 72 |
DAR-DIA-ecdbc7dd-2_1
|
|
CN1CC[NH+](CC1)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.3
± 0.2
|
| 73 |
MAK-UNK-8be7dca9-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4OC[C@@H]3C[NH3+])Cl |
−10.3
± 0.3
|
| 74 |
DAR-DIA-f6ee7aeb-2_3
|
|
c1ccc2c(c1)cncc2N3C[C@@H]([C@H](CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5ccccc5C#N |
−10.2
± 0.4
|
| 75 |
RAL-THA-1d44ff04-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)c4[nH]ccn4 |
−10.2
± 0.4
|
| 76 |
MAT-POS-b5746674-108_3
|
|
Cc1ccc(cc1)C[N@@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−10.2
± 0.3
|
| 77 |
JOH-UNI-ea72002d-1_2
|
|
c1ccc2c(c1)cncc2N(C(=O)[C@H]3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O |
−10.2
± 0.3
|
| 78 |
ALP-UNI-8e43a71e-15_31
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@H]6[C@H]5C[C@H](C6)C(=O)N |
−10.2
± 0.1
|
| 79 |
MAK-UNK-c749d764-33_8
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
−10.1
± 0.2
|
| 80 |
DAR-DIA-0cde14eb-55_2
|
|
C[C@H](c1cccc(c1)C2(CC2)C)C(=O)Nc3cncc4c3cccc4 |
−10.1
± 0.3
|
| 81 |
MIC-UNK-cdc2493e-5_3
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@@H]5CCCC[C@H]5C4 |
−10.1
± 0.3
|
| 82 |
DAR-DIA-ecdbc7dd-18_2
|
|
CC(=O)N1CC[NH+](CC1)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−10.1
± 0.2
|
| 83 |
EDJ-MED-e4b030d8-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)Cl |
−10.1
± 0.4
|
| 84 |
MAT-POS-4223bc15-40_1
|
|
Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−10.07
± 0.08
|
| 85 |
EDG-MED-90036822-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](c5c[nH]nc5)F |
−10.1
± 0.2
|
| 86 |
GIA-UNK-80c9bc96-1_2
|
|
c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl |
−10.1
± 0.2
|
| 87 |
MAT-POS-e69ad64a-2_2
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3COc4c3cc(cc4)Cl |
−10.05
± 0.10
|
| 88 |
DAR-DIA-0cde14eb-49_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)I |
−10.0
± 0.2
|
| 89 |
DAR-DIA-5ff57136-14_1
|
|
CC(C)(C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−10.0
± 0.2
|
| 90 |
ADA-UCB-dc2b944c-5_1
|
|
Cc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−10.0
± 0.4
|
| 91 |
MIC-UNK-bcd487e9-10_1
|
|
Cn1cnc(n1)CN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−10.0
± 0.3
|
| 92 |
MIC-UNK-d36ab305-6_1
|
|
CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 |
−10.0
± 0.2
|
| 93 |
VLA-UCB-50c39ae8-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−10.0
± 0.4
|
| 94 |
ALP-UNI-0676e700-18_1
|
|
Cc1nnc2n1C[C@@H]([N@@H+](C2)C)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−10.0
± 0.4
|
| 95 |
ALP-POS-2da19ca7-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 |
−10.0
± 0.4
|
| 96 |
ALP-UNI-3496895b-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F |
−9.9
± 0.4
|
| 97 |
MIC-UNK-9582b2c5-1_8
|
|
CC(=O)N1CC[C@H]2[C@H](C1)CN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−9.9
± 0.5
|
| 98 |
NIR-WEI-acbd6416-1_1
|
|
C=C(c1cncc2c1cccc2)C(=O)N3CCOc4c3cc(cc4)Cl |
−9.9
± 0.3
|
| 99 |
LAU-MED-88a3970a-10_1
|
|
CS(=O)(=O)CCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−9.9
± 0.2
|
| 100 |
LON-WEI-4d77710c-56_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccsc3C(=O)OC |
−9.9
± 0.2
|