| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
MAT-POS-40ad851a-1_2
|
|
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 |
−12.9
± 0.9
|
| 2 |
VLA-UNK-61877630-9_1
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)c5cc(ccc5C[N@@]([C@@H]4C(F)(F)F)S(=O)(=O)CC6(CC6)C#N)Cl |
−12.1
± 0.3
|
| 3 |
VLA-UNK-f702bf1c-6_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 |
−12.0
± 0.2
|
| 4 |
EDJ-MED-9f4ac58c-6_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−11.7
± 0.3
|
| 5 |
VLA-UNK-f702bf1c-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6ccn[nH]6 |
−11.6
± 0.2
|
| 6 |
VLA-UCB-34f3ed0c-14_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 |
−11.5
± 0.2
|
| 7 |
ALP-POS-ecbed2ba-20_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 |
−11.4
± 0.5
|
| 8 |
JOH-MSK-cef8a2bc-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)C[C@@H]7CCC(=O)NC7 |
−11.3
± 0.4
|
| 9 |
MAT-POS-be048f2c-7_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 |
−11.2
± 0.1
|
| 10 |
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 |
−10.9
± 0.5
|
| 11 |
VLA-UNK-f702bf1c-7_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCN6CC[NH2+]CC6 |
−10.8
± 0.2
|
| 12 |
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 |
−10.8
± 0.5
|
| 13 |
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 |
−10.8
± 0.4
|
| 14 |
MAT-POS-c2d406ed-4_1
|
|
CN1C(=S)N(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−10.7
± 0.2
|
| 15 |
EDJ-MED-9f4ac58c-5_1
|
|
COC1(CC1)CS(=O)(=O)N2C[C@]3(CCN(C3=O)c4cncc5c4ccc(c5)Cl)c6cc(ccc6C2=O)Cl |
−10.7
± 0.4
|
| 16 |
VLA-UNK-f702bf1c-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@@H]6CCC(=O)NC6 |
−10.7
± 0.2
|
| 17 |
MAT-POS-853c0ffa-9_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.7
± 0.6
|
| 18 |
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 |
−10.6
± 0.5
|
| 19 |
EDJ-MED-dfa1d800-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCCC6)c7cc(ccc7C2=O)Cl |
−10.5
± 0.3
|
| 20 |
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 |
−10.5
± 0.5
|
| 21 |
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 |
−10.5
± 0.3
|
| 22 |
ALP-POS-ecbed2ba-9_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N |
−10.5
± 0.3
|
| 23 |
EDJ-MED-cc48ee33-3_1
|
|
Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.4
± 0.1
|
| 24 |
EDJ-MED-dfa1d800-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCC[NH+]6CCOCC6)c7cc(ccc7C2=O)Cl |
−10.3
± 0.4
|
| 25 |
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 |
−10.3
± 0.5
|
| 26 |
MAT-POS-be048f2c-8_1
|
|
CCCn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.3
± 0.2
|
| 27 |
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 |
−10.2
± 0.3
|
| 28 |
MAT-POS-be048f2c-5_1
|
|
CCn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.2
± 0.1
|
| 29 |
EDJ-MED-ee81482e-3_1
|
|
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 |
−10.2
± 0.6
|
| 30 |
MAT-POS-be048f2c-6_1
|
|
CC(C)n1c(ccn1)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−10.2
± 0.2
|
| 31 |
EDJ-MED-ee81482e-4_1
|
|
c1cc2cncc(c2cc1OC3CC[NH2+]CC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−10.1
± 0.5
|
| 32 |
EDJ-MED-7d88f880-3_1
|
|
C[S@@](=N)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−10.1
± 0.5
|
| 33 |
MAT-POS-853c0ffa-10_1
|
|
C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC |
−10.1
± 0.5
|
| 34 |
PET-UNK-94036022-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−10.1
± 0.3
|
| 35 |
VLA-UNK-f702bf1c-8_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6[nH]ncn6 |
−10.1
± 0.2
|
| 36 |
EDJ-MED-dfa1d800-5_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CC(C6)(F)F)c7cc(ccc7C2=O)Cl |
−10.1
± 0.3
|
| 37 |
VLA-UNK-f702bf1c-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@@H]6CC(=O)NC6 |
−10.0
± 0.2
|
| 38 |
EDJ-MED-98c0a822-3_1
|
|
CNC(=O)C1(CCC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−10.0
± 0.2
|
| 39 |
MAT-POS-c2d406ed-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=O |
−10.0
± 0.2
|
| 40 |
VLA-UNK-f702bf1c-5_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@H]6CCC(=O)NC6 |
−10.0
± 0.2
|
| 41 |
JOH-MSK-b735e33c-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)N(C3=O)C[C@@H]6CCC(=O)NC6 |
−10.0
± 0.2
|
| 42 |
VLA-UNK-f702bf1c-4_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@H]6CC(=O)NC6 |
−9.9
± 0.2
|
| 43 |
MAT-POS-2e8b2191-8_1
|
|
CN1C(=O)N(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 |
−9.9
± 0.1
|
| 44 |
EDJ-MED-b6c6ee2b-5_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)OCC[NH+](C)C)c5cc(ccc5C1=O)Cl |
−9.9
± 0.3
|
| 45 |
PET-UNK-aa57768f-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−9.9
± 0.1
|
| 46 |
EDJ-MED-7d88f880-3_2
|
|
C[S@](=N)(=O)c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.8
± 0.4
|
| 47 |
EDJ-MED-7e491f08-1_1
|
|
c1ccc2c(c1)cncc2N3CC([C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)(F)F |
−9.8
± 0.5
|
| 48 |
JOH-MSK-ccc6e4c0-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=O |
−9.8
± 0.2
|
| 49 |
ALP-POS-ecbed2ba-2_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N |
−9.8
± 0.3
|
| 50 |
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 |
−9.8
± 0.3
|
| 51 |
VLA-UNK-f702bf1c-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)Cc6ccn[nH]6 |
−9.8
± 0.1
|
| 52 |
MAT-POS-38eb6498-4_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)OCC[NH+](C)C)c5cc(ccc5C1=O)Cl |
−9.8
± 0.2
|
| 53 |
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 |
−9.8
± 0.3
|
| 54 |
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 |
−9.8
± 0.4
|
| 55 |
PET-UNK-94036022-12_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl |
−9.8
± 0.4
|
| 56 |
EDJ-MED-468565e0-2_1
|
|
c1cc2cncc(c2cc1OCC[NH+]3CCOCC3)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−9.7
± 0.5
|
| 57 |
EDJ-MED-7e491f08-2_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(CC3(F)F)c5cncc6c5cccc6 |
−9.7
± 0.1
|
| 58 |
EDJ-MED-cc48ee33-5_1
|
|
Cc1cc(n(n1)C)C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl |
−9.7
± 0.1
|
| 59 |
EDJ-MED-b6c6ee2b-3_1
|
|
COc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.7
± 0.3
|
| 60 |
MAT-POS-50a80394-4_2
|
|
C[C@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−9.7
± 0.2
|
| 61 |
PET-UNK-6af7266d-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 |
−9.65
± 0.09
|
| 62 |
PET-UNK-6af7266d-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 |
−9.6
± 0.1
|
| 63 |
PET-UNK-6af7266d-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 |
−9.61
± 0.09
|
| 64 |
VLA-UCB-29506327-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.59
± 0.07
|
| 65 |
PET-UNK-77d5678a-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−9.59
± 0.09
|
| 66 |
VLA-UNK-cf7facf1-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.58
± 0.06
|
| 67 |
VLA-UCB-34f3ed0c-11_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−9.57
± 0.06
|
| 68 |
EDJ-MED-5cd3920d-3_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cc(cc5)OC(F)F)c6cc(ccc6C2=O)Cl |
−9.6
± 0.1
|
| 69 |
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 |
−9.6
± 0.3
|
| 70 |
VLA-UCB-34f3ed0c-15_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CN6CC[NH2+]CC6 |
−9.5
± 0.3
|
| 71 |
ALP-POS-ecbed2ba-11_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N |
−9.5
± 0.4
|
| 72 |
LUO-POS-868e8996-10_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.5
± 0.4
|
| 73 |
PET-UNK-77d5678a-5_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−9.53
± 0.10
|
| 74 |
EDJ-MED-7587a9ee-1_1
|
|
CN1C(=O)N(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 |
−9.5
± 0.1
|
| 75 |
PET-UNK-6af7266d-3_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 |
−9.5
± 0.1
|
| 76 |
MAT-POS-c2d406ed-2_1
|
|
CN1C(=O)N(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 |
−9.5
± 0.2
|
| 77 |
EDJ-MED-5cd3920d-1_1
|
|
c1cc2cncc(c2cc1OC(F)F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.5
± 0.3
|
| 78 |
MAT-POS-853c0ffa-11_1
|
|
CC(C)(c1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O |
−9.5
± 0.4
|
| 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 |
−9.5
± 0.3
|
| 80 |
MAT-POS-1bed62cf-2_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.5
± 0.1
|
| 81 |
VLA-UNK-61877630-3_1
|
|
CNC(=O)CN1[C@@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)(F)F |
−9.5
± 0.1
|
| 82 |
12_-111-3e02a1cd-1_1 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 |
−9.45
± 0.10
|
| 83 |
LUO-POS-868e8996-8_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.4
± 0.1
|
| 84 |
ALP-POS-ecbed2ba-17_1
|
|
C[N@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−9.4
± 0.5
|
| 85 |
EDJ-MED-5cd3920d-2_1
|
|
c1cc2cncc(c2cc1C(F)F)N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−9.4
± 0.3
|
| 86 |
ALP-POS-ecbed2ba-21_1
|
|
C[N@](CCOC)S(=O)(=O)[N@]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl |
−9.4
± 0.2
|
| 87 |
MAT-POS-c2d406ed-3_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(C[N@@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=S |
−9.4
± 0.2
|
| 88 |
12_-111-3e02a1cd-2_1 |
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.39
± 0.09
|
| 89 |
LUO-POS-d1147590-1_1
|
|
C[NH+]1CCC(CC1)Oc2ccc3cncc(c3c2)N4CC[C@@]5(C4=O)C[N@](Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N |
−9.4
± 0.6
|
| 90 |
LUO-POS-868e8996-7_1
|
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.4
± 0.1
|
| 91 |
EDJ-MED-976a33d5-1_1
|
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl |
−9.4
± 0.1
|
| 92 |
MAT-POS-38eb6498-6_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)C(=O)NC)c5cc(ccc5C1=O)Cl |
−9.4
± 0.1
|
| 93 |
MAT-POS-50a80394-6_2
|
|
CC(C)[C@H]1CN(C(=O)[C@@]12C[N@@H+](Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 |
−9.4
± 0.2
|
| 94 |
VLA-UNK-61877630-6_1
|
|
CNC(=O)CN1[C@@H]([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F |
−9.4
± 0.1
|
| 95 |
LUO-POS-8c3e556a-1_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl |
−9.4
± 0.1
|
| 96 |
EDJ-MED-cc48ee33-4_1
|
|
Cc1cnn(c1C(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C |
−9.3
± 0.1
|
| 97 |
LUO-POS-8c3e556a-2_1
|
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl |
−9.3
± 0.1
|
| 98 |
PET-UNK-77d5678a-6_1
|
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl |
−9.3
± 0.1
|
| 99 |
ALP-POS-ecbed2ba-5_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 |
−9.3
± 0.7
|
| 100 |
MAT-POS-853c0ffa-16_1
|
|
COC1(CC1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl |
−9.3
± 0.3
|