| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
EDJ-MED-9f4ac58c-3_1
|
|
CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−13.5
± 0.6
|
| 2 |
EDJ-MED-9f4ac58c-4_1
|
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−12.7
± 0.6
|
| 3 |
EDJ-MED-9f4ac58c-6_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−12.4
± 0.3
|
| 4 |
MAT-POS-853c0ffa-13_2
|
|
c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−12.0
± 0.4
|
| 5 |
MAT-POS-50a80394-2_1
|
|
CC[C@@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−12.0
± 0.5
|
| 6 |
MAT-POS-be048f2c-5_1
|
|
CCn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−11.9
± 0.1
|
| 7 |
MAT-POS-be048f2c-8_1
|
|
CCCn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−11.8
± 0.2
|
| 8 |
EDJ-MED-fed7ac0b-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CN3)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.8
± 0.4
|
| 9 |
MAT-POS-40ad851a-3_2
|
|
CC[NH+](CC)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.8
± 0.8
|
| 10 |
LUO-POS-8484f2d3-2_2
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.6
± 0.7
|
| 11 |
EDJ-MED-9f4ac58c-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.4
± 0.5
|
| 12 |
EDJ-MED-9f4ac58c-7_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)c6cc(ccc6C2=O)Cl |
−11.3
± 0.4
|
| 13 |
EDJ-MED-9f4ac58c-5_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)Cl)c6cc(ccc6C2=O)Cl |
−11.3
± 0.4
|
| 14 |
EDJ-MED-7e491f08-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(CC3(F)F)c5cncc6c5cccc6 |
−11.3
± 0.2
|
| 15 |
MAT-POS-50a80394-3_4
|
|
CC(C)[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−11.3
± 0.7
|
| 16 |
MAT-POS-be048f2c-7_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 |
−11.2
± 0.2
|
| 17 |
EDJ-MED-9f4ac58c-1_1
|
|
c1cc2c(cc1Cl)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−11.1
± 0.5
|
| 18 |
EDJ-MED-dfa1d800-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCCC6)c7cc(ccc7C2=O)Cl |
−11.1
± 0.4
|
| 19 |
MAT-POS-38eb6498-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)C(=O)NC)c5cc(ccc5C1=O)Cl |
−11.1
± 0.2
|
| 20 |
EDJ-MED-9f4ac58c-8_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl |
−11.1
± 0.4
|
| 21 |
MAT-POS-50a80394-2_4
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−11.0
± 0.6
|
| 22 |
EDJ-MED-dfa1d800-3_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCS(=O)(=O)CC6)c7cc(ccc7C2=O)Cl |
−11.0
± 0.3
|
| 23 |
PET-UNK-aa57768f-7_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−11.0
± 0.1
|
| 24 |
EDJ-MED-a12e3a20-2_1
|
|
CNC(=O)CN1C[C@@]2(c3cc(ccc3C1=O)Cl)C(=O)CN(C2=O)c4cncc5c4cccc5 |
−10.9
± 0.1
|
| 25 |
EDJ-MED-b6c6ee2b-5_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)OCC[NH+](C)C)c5cc(ccc5C1=O)Cl |
−10.9
± 0.3
|
| 26 |
VLA-UNK-f702bf1c-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6ccn[nH]6 |
−10.9
± 0.1
|
| 27 |
EDJ-MED-cc48ee33-2_1
|
|
Cn1c(ccn1)C(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.9
± 0.1
|
| 28 |
EDJ-MED-cc48ee33-5_1
|
|
Cc1cc(n(n1)C)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.9
± 0.1
|
| 29 |
EDJ-MED-cc48ee33-7_1
|
|
Cn1c(ccn1)CN2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.9
± 0.2
|
| 30 |
EDJ-MED-cc48ee33-3_1
|
|
Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.8
± 0.1
|
| 31 |
MAT-POS-50a80394-3_3
|
|
CC(C)[C@@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−10.8
± 0.5
|
| 32 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCOCC6)c7cc(ccc7C2=O)Cl |
−10.8
± 0.4
|
| 33 |
EDJ-MED-fed7ac0b-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CNN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.7
± 0.1
|
| 34 |
MAT-POS-38eb6498-4_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)OCC[NH+](C)C)c5cc(ccc5C1=O)Cl |
−10.7
± 0.3
|
| 35 |
PET-UNK-aa57768f-9_1
|
|
C#CCN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.7
± 0.1
|
| 36 |
EDJ-MED-ee81482e-4_2
|
|
c1cc2cncc(c2cc1OC3CC[NH2+]CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−10.6
± 0.8
|
| 37 |
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 |
−10.6
± 0.6
|
| 38 |
LUO-POS-8c3e556a-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl |
−10.5
± 0.1
|
| 39 |
EDJ-MED-976a33d5-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl |
−10.5
± 0.2
|
| 40 |
VLA-UNK-3a43cd95-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)F)Cl)NC3=O |
−10.47
± 0.08
|
| 41 |
EDJ-MED-dfa1d800-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl |
−10.5
± 0.3
|
| 42 |
LUO-POS-8484f2d3-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.4
± 0.8
|
| 43 |
EDJ-MED-cc48ee33-4_1
|
|
Cc1cnn(c1C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C |
−10.4
± 0.1
|
| 44 |
MAT-POS-b4d6b7fc-7_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)Cl |
−10.4
± 0.3
|
| 45 |
MAT-POS-40ad851a-1_1
|
|
C[N@@H+]1CCC[C@@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−10.3
± 0.7
|
| 46 |
EDJ-MED-5cd3920d-3_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OC(F)F)c6cc(ccc6C2=O)Cl |
−10.3
± 0.2
|
| 47 |
MAT-POS-853c0ffa-10_2
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−10.3
± 0.5
|
| 48 |
EDJ-MED-5cd3920d-4_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)C(F)F)c6cc(ccc6C2=O)Cl |
−10.3
± 0.2
|
| 49 |
PET-UNK-aa57768f-3_1
|
|
C#CCN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.3
± 0.1
|
| 50 |
MAT-POS-40ad851a-4_1
|
|
C[NH+](C)CCCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.2
± 0.7
|
| 51 |
EDJ-MED-7e491f08-1_2
|
|
c1ccc2c(c1)cncc2N3CC([C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)(F)F |
−10.2
± 0.7
|
| 52 |
LUO-POS-8484f2d3-1_2
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.2
± 0.7
|
| 53 |
PET-UNK-14142a25-10_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.2
± 0.1
|
| 54 |
PET-UNK-aa57768f-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−10.2
± 0.1
|
| 55 |
MAT-POS-c2d406ed-1_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=O |
−10.1
± 0.3
|
| 56 |
MAT-POS-40ad851a-1_8
|
|
C[N@H+]1CCC[C@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−10.1
± 0.8
|
| 57 |
MAT-POS-50a80394-4_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−10.1
± 0.2
|
| 58 |
EDJ-MED-b6c6ee2b-7_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)F)c6cc(ccc6C2=O)Cl |
−10.1
± 0.1
|
| 59 |
VLA-UCB-34f3ed0c-14_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 |
−10.1
± 0.1
|
| 60 |
EDJ-MED-976a33d5-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.1
± 0.1
|
| 61 |
LUO-POS-8c3e556a-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl |
−10.1
± 0.1
|
| 62 |
PET-UNK-14142a25-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.1
± 0.1
|
| 63 |
LUO-POS-9931618f-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−10.0
± 0.1
|
| 64 |
EDJ-MED-5cd3920d-1_2
|
|
c1cc2cncc(c2cc1OC(F)F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.0
± 0.5
|
| 65 |
VLA-UNK-f702bf1c-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)Cc6ccn[nH]6 |
−10.0
± 0.1
|
| 66 |
MAT-POS-853c0ffa-19_1
|
|
CC1(CC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCC[NH+](C)C)Cl |
−10.0
± 0.6
|
| 67 |
VLA-UNK-f702bf1c-6_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 |
−10.0
± 0.2
|
| 68 |
MAT-POS-576f7758-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.0
± 0.1
|
| 69 |
EDG-MED-b1ef7fe3-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl |
−10.0
± 0.1
|
| 70 |
EDJ-MED-98c0a822-3_1
|
|
CNC(=O)C1(CCC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.0
± 0.2
|
| 71 |
EDJ-MED-fd8ed875-6_1
|
|
CNC(=O)C1(CC1)N2C[C@@]3(c4cc(ccc4C2=O)Cl)C(=CN(C3=O)c5cncc6c5cccc6)F |
−10.0
± 0.1
|
| 72 |
LUO-POS-b5068a05-1_2
|
|
C[NH+](C)NC1=N[C@]2(C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−9.9
± 0.3
|
| 73 |
LUO-POS-9931618f-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.9
± 0.1
|
| 74 |
MAT-POS-c2d406ed-2_2
|
|
CN1C(=O)N(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−9.9
± 0.3
|
| 75 |
VLA-UNK-cf7facf1-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.92
± 0.06
|
| 76 |
EDG-MED-b1ef7fe3-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl |
−9.9
± 0.1
|
| 77 |
EDJ-MED-fd8ed875-5_1
|
|
CNC(=O)CN1C[C@@]2(c3cc(ccc3C1=O)Cl)C(=CN(C2=O)c4cncc5c4cccc5)F |
−9.9
± 0.1
|
| 78 |
MAT-POS-50a80394-5_2
|
|
CC[C@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−9.9
± 0.2
|
| 79 |
EDJ-MED-ee81482e-2_1
|
|
C[NH+]1CC(C1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−9.9
± 0.5
|
| 80 |
DAR-DIA-0f7b7cd9-9_1
|
|
c1ccc2c(c1)cncc2N3CC(=O)[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−9.88
± 0.08
|
| 81 |
MAT-POS-69786b79-3_1
|
|
CC1(CC1)NC(=O)C[N@@H+]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−9.9
± 0.3
|
| 82 |
EDG-MED-b1ef7fe3-3_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3ccc(c4)F)c5cc(ccc5C1=O)Cl |
−9.8
± 0.1
|
| 83 |
DAR-DIA-0f7b7cd9-8_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)C(=O)S3 |
−9.84
± 0.08
|
| 84 |
EDJ-MED-a12e3a20-1_2
|
|
c1ccc2c(c1)cncc2N3CC(=O)[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.8
± 0.5
|
| 85 |
EDG-MED-b1ef7fe3-4_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3ccc(c4)Cl)c5cc(ccc5C1=O)Cl |
−9.8
± 0.1
|
| 86 |
MAT-POS-50a80394-3_2
|
|
CC(C)[C@H]1CN(C(=O)[C@@]12C[N@@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−9.8
± 0.5
|
| 87 |
MIK-ENA-5d9157e9-2_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.8
± 0.5
|
| 88 |
VLA-UCB-29506327-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.78
± 0.06
|
| 89 |
EDJ-MED-159244ea-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−9.78
± 0.07
|
| 90 |
VLA-UCB-34f3ed0c-11_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.77
± 0.07
|
| 91 |
MAT-POS-c2d406ed-3_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=S |
−9.8
± 0.4
|
| 92 |
MAT-POS-853c0ffa-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl |
−9.8
± 0.1
|
| 93 |
MAT-POS-40ad851a-1_5
|
|
C[N@@H+]1CCC[C@@H]1COc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−9.8
± 0.8
|
| 94 |
ALP-POS-ecbed2ba-19_3
|
|
C[N@@](CCO)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−9.7
± 0.8
|
| 95 |
EDJ-MED-ee81482e-1_2
|
|
c1cc2cncc(c2cc1OC3C[NH2+]C3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−9.7
± 0.5
|
| 96 |
VLA-UNK-56836b69-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)NC3=O |
−9.69
± 0.09
|
| 97 |
BEN-BAS-c2bc0d80-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CN3 |
−9.68
± 0.08
|
| 98 |
MAT-POS-50a80394-1_3
|
|
C[C@@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−9.7
± 0.5
|
| 99 |
MAT-POS-38eb6498-1_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.7
± 0.6
|
| 100 |
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 |
−9.7
± 0.4
|