| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
EDJ-MED-33064c06-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)N |
−14.8
± 0.3
|
| 2 |
EDJ-MED-33064c06-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)N |
−14.8
± 0.3
|
| 3 |
ALP-POS-c3a90b22-7_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)CS(=O)(=O)CC6(CC6)C#N |
−14.7
± 0.3
|
| 4 |
ALP-POS-c3a90b22-7_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)CS(=O)(=O)CC6(CC6)C#N |
−14.7
± 0.3
|
| 5 |
ALP-POS-c3a90b22-6_2
|
|
CNC(=O)CC[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−14.5
± 0.4
|
| 6 |
ALP-POS-c3a90b22-6_2
|
|
CNC(=O)CC[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−14.5
± 0.4
|
| 7 |
ALP-POS-c3a90b22-12_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6COC6 |
−14.5
± 0.2
|
| 8 |
ALP-POS-c3a90b22-12_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6COC6 |
−14.5
± 0.2
|
| 9 |
EDJ-MED-33064c06-8_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)O |
−14.4
± 0.3
|
| 10 |
EDJ-MED-33064c06-8_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)O |
−14.4
± 0.3
|
| 11 |
EDJ-MED-33064c06-14_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CCC6)O |
−14.1
± 0.4
|
| 12 |
EDJ-MED-33064c06-14_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CCC6)O |
−14.1
± 0.4
|
| 13 |
ALP-POS-4483ae88-2_1
|
|
CNC(=O)C[N@]1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl |
−14.0
± 0.5
|
| 14 |
ALP-POS-4483ae88-2_1
|
|
CNC(=O)C[N@]1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl |
−14.0
± 0.5
|
| 15 |
MAT-POS-c7726e07-6_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl |
−14.0
± 0.2
|
| 16 |
MAT-POS-c7726e07-6_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−14.0
± 0.2
|
| 17 |
MAT-POS-c7726e07-6_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−14.0
± 0.2
|
| 18 |
MAT-POS-69786b79-3_1
|
|
CC1(CC1)NC(=O)C[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−13.9
± 0.2
|
| 19 |
MAT-POS-69786b79-3_1
|
|
CC1(CC1)NC(=O)C[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−13.9
± 0.2
|
| 20 |
MAT-POS-69786b79-3_1
|
|
CC1(CC1)NC(=O)C[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−13.9
± 0.2
|
| 21 |
EDJ-MED-4cb9dd84-1_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6CC6 |
−13.8
± 0.3
|
| 22 |
EDJ-MED-4cb9dd84-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6CC6 |
−13.8
± 0.3
|
| 23 |
LUO-POS-8484f2d3-2_1
|
|
C[NH+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−13.5
± 1.0
|
| 24 |
LUO-POS-8484f2d3-2_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−13.5
± 1.0
|
| 25 |
LUO-POS-8484f2d3-2_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−13.5
± 1.0
|
| 26 |
PET-UNK-37c7074c-4_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6ccon6 |
−13.3
± 0.2
|
| 27 |
PET-UNK-37c7074c-4_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6ccon6 |
−13.3
± 0.2
|
| 28 |
ALP-POS-c3a90b22-2_1
|
|
CNC(=O)C1(CCC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−13.2
± 0.3
|
| 29 |
ALP-POS-c3a90b22-2_1
|
|
CNC(=O)C1(CCC1)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−13.2
± 0.3
|
| 30 |
ALP-POS-c3a90b22-2_1
|
|
CNC(=O)C1(CCC1)[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−13.2
± 0.3
|
| 31 |
ALP-POS-afe0272e-1_1
|
|
CNC(=O)C[N@]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cccc5)Cl)Cl |
−13.1
± 0.2
|
| 32 |
ALP-POS-afe0272e-1_1
|
|
CNC(=O)C[N@]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl |
−13.1
± 0.2
|
| 33 |
ALP-POS-afe0272e-1_1
|
|
CNC(=O)C[N@@H+]1Cc2cc(c(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl |
−13.1
± 0.2
|
| 34 |
EDJ-MED-33064c06-15_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N |
−13.0
± 0.2
|
| 35 |
EDJ-MED-33064c06-15_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N |
−13.0
± 0.2
|
| 36 |
EDJ-MED-33064c06-17_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)C#N |
−12.8
± 0.2
|
| 37 |
EDJ-MED-33064c06-17_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC(=O)NCC6(CC6)C#N |
−12.8
± 0.2
|
| 38 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.6
|
| 39 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.6
|
| 40 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−12.7
± 0.6
|
| 41 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.6
|
| 42 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.6
|
| 43 |
EDJ-MED-b6c6ee2b-1_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−12.7
± 0.6
|
| 44 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.5
|
| 45 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.5
|
| 46 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−12.7
± 0.5
|
| 47 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−12.7
± 0.5
|
| 48 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.5
|
| 49 |
MAT-POS-38eb6498-3_1
|
|
CNC(=O)C[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−12.7
± 0.5
|
| 50 |
LUO-POS-e1dab717-18_1
|
|
CC1(C[C@]2(C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4c[nH+]cc5c4cccc5)C |
−12.6
± 0.5
|
| 51 |
LUO-POS-e1dab717-18_1
|
|
CC1(C[C@]2(C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4cncc5c4cccc5)C |
−12.6
± 0.5
|
| 52 |
LUO-POS-e1dab717-18_1
|
|
CC1(C[C@]2(C[N@@](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4cncc5c4cccc5)C |
−12.6
± 0.5
|
| 53 |
LUO-POS-e1dab717-18_1
|
|
CC1(C[C@]2(C[N@@](Cc3c2cc(cc3)Cl)CC(=O)NC)C(=O)N1c4c[nH+]cc5c4cccc5)C |
−12.6
± 0.5
|
| 54 |
EDJ-MED-0d144977-2_1
|
|
Cn1c[nH+]cc1CN2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−12.6
± 0.5
|
| 55 |
EDJ-MED-0d144977-2_1
|
|
Cn1c[nH+]cc1CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−12.6
± 0.5
|
| 56 |
MAT-POS-b4d6b7fc-6_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−12.5
± 0.5
|
| 57 |
MAT-POS-b4d6b7fc-6_1
|
|
CNC(=O)C[N@@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl |
−12.5
± 0.5
|
| 58 |
MAT-POS-e48723dc-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−12.5
± 0.3
|
| 59 |
MAT-POS-e48723dc-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−12.5
± 0.3
|
| 60 |
VLA-UNK-8e615992-5_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F |
−12.3
± 0.3
|
| 61 |
VLA-UNK-8e615992-5_2
|
|
CNC(=O)CN1[C@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F |
−12.3
± 0.3
|
| 62 |
MIK-ENA-7066949b-1_1
|
|
C[NH+](C)CCOc1ccc2c[nH+]cc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−12.2
± 0.9
|
| 63 |
MIK-ENA-7066949b-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−12.2
± 0.9
|
| 64 |
MIK-ENA-7066949b-1_1
|
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−12.2
± 0.9
|
| 65 |
PET-UNK-77d5678a-4_2
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−12.2
± 0.5
|
| 66 |
PET-UNK-14142a25-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cccc4)c5cc(ccc5C1=O)Cl |
−12.2
± 0.3
|
| 67 |
PET-UNK-14142a25-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−12.2
± 0.3
|
| 68 |
PET-UNK-7e9559de-1_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−12.2
± 0.4
|
| 69 |
MAT-POS-38eb6498-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cc(cc4)C(=O)NC)c5cc(ccc5C1=O)Cl |
−12.1
± 0.5
|
| 70 |
MAT-POS-38eb6498-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)C(=O)NC)c5cc(ccc5C1=O)Cl |
−12.1
± 0.5
|
| 71 |
DAR-DIA-0f7b7cd9-9_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC(=O)[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−12.1
± 0.4
|
| 72 |
DAR-DIA-0f7b7cd9-9_1
|
|
c1ccc2c(c1)cncc2N3CC(=O)[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−12.1
± 0.4
|
| 73 |
PET-UNK-7e9559de-4_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)Cc6n[nH+]cs6 |
−12.1
± 0.6
|
| 74 |
PET-UNK-aa57768f-2_1
|
|
c1ccc2c(c1)c[nH+]cc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N |
−11.9
± 0.3
|
| 75 |
PET-UNK-aa57768f-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N |
−11.9
± 0.3
|
| 76 |
EDJ-MED-cc48ee33-5_1
|
|
Cc1cc(n([nH+]1)C)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5c[nH+]cc6c5cccc6)Cl |
−11.9
± 0.5
|
| 77 |
EDJ-MED-cc48ee33-5_1
|
|
Cc1cc(n([nH+]1)C)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−11.9
± 0.5
|
| 78 |
MAT-POS-50a80394-2_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5c[nH+]cc6c5cccc6 |
−11.8
± 0.9
|
| 79 |
MAT-POS-50a80394-2_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−11.8
± 0.9
|
| 80 |
PET-UNK-c6bcc80b-12_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(c(c5)NS(=O)(=O)C)F)Cl |
−11.7
± 0.3
|
| 81 |
PET-UNK-c6bcc80b-12_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(c(c5)NS(=O)(=O)C)F)Cl |
−11.7
± 0.3
|
| 82 |
ALP-POS-c3a90b22-10_2
|
|
CNC(=O)C1(CCOCC1)[N@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−11.7
± 0.3
|
| 83 |
EDJ-MED-b6c6ee2b-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−11.6
± 0.3
|
| 84 |
EDJ-MED-b6c6ee2b-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−11.6
± 0.3
|
| 85 |
EDJ-MED-b6c6ee2b-1_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−11.6
± 0.3
|
| 86 |
PET-UNK-c6bcc80b-4_1
|
|
CS(=O)(=O)Nc1cc2c[nH+]cc(c2cc1F)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.6
± 0.9
|
| 87 |
PET-UNK-c6bcc80b-4_1
|
|
CS(=O)(=O)Nc1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.6
± 0.9
|
| 88 |
PET-UNK-c6bcc80b-5_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(c(c5)NS(=O)(=O)C)F)Cl |
−11.3
± 0.4
|
| 89 |
PET-UNK-c6bcc80b-5_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(c(c5)NS(=O)(=O)C)F)Cl |
−11.3
± 0.4
|
| 90 |
MAT-POS-38eb6498-3_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)Cl |
−11.3
± 0.3
|
| 91 |
MAT-POS-38eb6498-3_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl |
−11.3
± 0.3
|
| 92 |
MAT-POS-38eb6498-3_2
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)Cl |
−11.3
± 0.3
|
| 93 |
EDJ-MED-0d144977-5_1
|
|
Cn1cc[nH+]c1CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−11.3
± 0.3
|
| 94 |
EDJ-MED-0d144977-5_1
|
|
Cn1ccnc1CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−11.3
± 0.3
|
| 95 |
EDJ-MED-0d144977-5_1
|
|
Cn1cc[nH+]c1CN2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cccc5)c6cc(ccc6C2=O)Cl |
−11.3
± 0.3
|
| 96 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+](C)C)c6cc(ccc6C2=O)Cl |
−11.3
± 0.7
|
| 97 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)c6cc(ccc6C2=O)Cl |
−11.3
± 0.7
|
| 98 |
LUO-POS-e1dab717-8_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4c[nH+]cc5c4cc(cc5)OCC[NH+](C)C)c6cc(ccc6C2=O)Cl |
−11.3
± 0.7
|
| 99 |
PET-UNK-c6bcc80b-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3c[nH+]cc4c3cc(c(c4)NS(=O)(=O)C)F)c5cc(ccc5C1=O)Cl |
−11.3
± 0.4
|
| 100 |
PET-UNK-c6bcc80b-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(c(c4)NS(=O)(=O)C)F)c5cc(ccc5C1=O)Cl |
−11.3
± 0.4
|