| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1001 |
MAT-POS-40ad851a-2_1
|
|
CC[N@@](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.1
± 0.9
|
| 1002 |
MAT-POS-40ad851a-2_1
|
|
CC[N@@H+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.1
± 0.9
|
| 1003 |
MAT-POS-40ad851a-2_1
|
|
CC[N@@H+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.1
± 0.9
|
| 1004 |
MIC-UNK-257d841f-1_2
|
|
c1ccc2c(c1)cncc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−1.9
± 0.7
|
| 1005 |
MIC-UNK-257d841f-1_2
|
|
c1ccc2c(c1)c[nH+]cc2N3C[C@H]([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 |
−1.9
± 0.7
|
| 1006 |
MAT-POS-40ad851a-3_1
|
|
CCN(CC)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.0
± 1.0
|
| 1007 |
MAT-POS-40ad851a-3_1
|
|
CC[NH+](CC)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.0
± 1.0
|
| 1008 |
MAT-POS-40ad851a-3_1
|
|
CC[NH+](CC)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−1.0
± 1.0
|
| 1009 |
MAT-POS-1a788f51-4_1
|
|
CC(C)(C)NCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−0.8
± 1.0
|
| 1010 |
MAT-POS-1a788f51-4_1
|
|
CC(C)(C)NCCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−0.8
± 1.0
|
| 1011 |
MAT-POS-40ad851a-5_1
|
|
c1cc2cncc(c2cc1OCCC[NH+]3CCCC3)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−0.8
± 0.7
|
| 1012 |
MAT-POS-40ad851a-5_1
|
|
c1cc2cncc(c2cc1OCCCN3CCCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−0.8
± 0.7
|
| 1013 |
MAT-POS-40ad851a-5_1
|
|
c1cc2c[nH+]cc(c2cc1OCCC[NH+]3CCCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−0.8
± 0.7
|
| 1014 |
PET-UNK-94036022-13_1
|
|
C=C1C(=O)[C@@]2(C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
0.5
± 0.9
|
| 1015 |
EDJ-MED-ee81482e-3_2
|
|
C[NH+](C)C[C@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
0.6
± 0.9
|
| 1016 |
EDJ-MED-ee81482e-3_2
|
|
CN(C)C[C@H](COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
0.6
± 0.9
|
| 1017 |
EDJ-MED-ee81482e-3_2
|
|
CN(C)C[C@H](COc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
0.6
± 0.9
|
| 1018 |
EDJ-MED-ee81482e-3_2
|
|
C[NH+](C)C[C@H](COc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
0.6
± 0.9
|
| 1019 |
EDJ-MED-468565e0-4_1
|
|
c1cc2cncc(c2cc1OCCN3CCC(CC3)(F)F)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
0.9
± 0.8
|
| 1020 |
EDJ-MED-468565e0-4_1
|
|
c1cc2cncc(c2cc1OCC[NH+]3CCC(CC3)(F)F)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
0.9
± 0.8
|
| 1021 |
EDJ-MED-468565e0-4_1
|
|
c1cc2c[nH+]cc(c2cc1OCC[NH+]3CCC(CC3)(F)F)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
0.9
± 0.8
|
| 1022 |
EDJ-MED-468565e0-4_1
|
|
c1cc2c[nH+]cc(c2cc1OCCN3CCC(CC3)(F)F)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
0.9
± 0.8
|
| 1023 |
EDJ-MED-468565e0-3_1
|
|
c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
2.4
± 1.0
|
| 1024 |
EDJ-MED-468565e0-3_1
|
|
c1cc2cncc(c2cc1OCC[NH+]3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
2.4
± 1.0
|
| 1025 |
EDJ-MED-468565e0-3_1
|
|
c1cc2c[nH+]cc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
2.4
± 1.0
|