| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
DAR-DIA-076fb6ea-10_2
|
|
Cc1ccncc1N(C#C[C@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl |
−11.4
± 0.2
|
| 2 |
DAR-DIA-076fb6ea-6_1
|
|
Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl |
−11.10
± 0.09
|
| 3 |
JAN-GHE-f4ca5a00-18_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 |
−10.9
± 0.1
|
| 4 |
JAN-GHE-5a013bed-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 |
−10.8
± 0.1
|
| 5 |
JAN-GHE-f4ca5a00-20_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−10.7
± 0.1
|
| 6 |
EDJ-MED-97c1bf5c-2_1
|
|
COc1c(c2nnnn2cn1)NC(=O)Cc3cccc(c3)Cl |
−10.7
± 0.1
|
| 7 |
JOH-UNI-3fc3434e-7_2
|
|
CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl |
−10.6
± 0.2
|
| 8 |
EDJ-MED-076d6e64-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2nnc3 |
−10.59
± 0.08
|
| 9 |
ALP-POS-3b848b35-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−10.4
± 0.2
|
| 10 |
MAK-UNK-ffc90da7-3_1
|
|
CC(C)OC[C@@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−10.32
± 0.09
|
| 11 |
JAN-GHE-f4ca5a00-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2c(cnn2)C3CC3 |
−10.04
± 0.08
|
| 12 |
SAM-UNK-2684b532-3_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)c3nnc(s3)C |
−10.0
± 0.1
|
| 13 |
MIC-UNK-c66144cb-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−10.0
± 0.2
|
| 14 |
JAN-GHE-5a013bed-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cn[nH]c2=O |
−10.0
± 0.1
|
| 15 |
JOH-UNI-ee5ed7c8-7_2
|
|
CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl |
−10.0
± 0.2
|
| 16 |
BAR-COM-0f94fc3d-24_1
|
|
c1ccc2c(c1)ncn2NC(=O)C(c3cccc(c3)Cl)(F)F |
−9.73
± 0.10
|
| 17 |
JAN-GHE-83b26c96-15_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−9.71
± 0.10
|
| 18 |
MAK-UNK-ffc90da7-4_6
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 19 |
DAR-DIA-076fb6ea-10_1
|
|
Cc1ccncc1N(C#C[C@@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl |
−9.6
± 0.1
|
| 20 |
EDG-MED-0da5ad92-1_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−9.58
± 0.09
|
| 21 |
MAK-UNK-c749d764-22_8
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.4
± 0.3
|
| 22 |
MIC-UNK-67d4a29a-4_1
|
|
CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl |
−9.4
± 0.1
|
| 23 |
TRY-UNI-9f475305-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C |
−9.3
± 0.1
|
| 24 |
TRY-UNI-9f475305-3_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)c3nnc(s3)C |
−9.3
± 0.1
|
| 25 |
JIN-POS-6dc588a4-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccncc3on2 |
−9.32
± 0.08
|
| 26 |
MAT-POS-f7918075-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 |
−9.29
± 0.09
|
| 27 |
JOH-UNI-3fc3434e-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−9.2
± 0.1
|
| 28 |
EDJ-MED-c8e7a002-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nncn3cnc2Cl |
−9.18
± 0.09
|
| 29 |
MAT-POS-bfb445d4-2_1
|
|
c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl |
−9.15
± 0.06
|
| 30 |
JAN-GHE-5a013bed-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−9.14
± 0.09
|
| 31 |
VLA-UNK-dc1d9354-1_1
|
|
c1ccc2c(c1)[nH]c(=O)n2NC(=O)Cc3cccc(c3)Cl |
−9.1
± 0.1
|
| 32 |
PET-UNK-1320d94d-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
−9.1
± 0.2
|
| 33 |
DAR-DIA-076fb6ea-5_1
|
|
c1ccc2c(c1)cncc2N(C#CC#N)C(=O)Cc3cccc(c3)Cl |
−9.1
± 0.1
|
| 34 |
JOH-UNI-a38a7bdd-7_3
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@H]3C(F)(F)F |
−9.1
± 0.1
|
| 35 |
JOH-UNI-ee5ed7c8-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−9.1
± 0.1
|
| 36 |
PET-UNK-b38839dc-2_1
|
|
COc1cc2c(cc1Cl)cncc2NC(=O)Cc3cccc(c3)Cl |
−9.0
± 0.1
|
| 37 |
RIT-UNK-fa3975ff-1_2
|
|
COc1ccnc(c1)NC(=O)[C@H](C#N)c2cccc(c2)Cl |
−9.0
± 0.1
|
| 38 |
SAM-UNK-2684b532-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C |
−9.0
± 0.1
|
| 39 |
JAN-GHE-f4ca5a00-19_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−9.0
± 0.1
|
| 40 |
JAN-GHE-f4ca5a00-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 |
−9.0
± 0.1
|
| 41 |
MAT-POS-199e2e7c-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 |
−8.94
± 0.10
|
| 42 |
EDJ-MED-c8e7a002-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nnnn3cnc2Cl |
−8.90
± 0.10
|
| 43 |
RUB-POS-1325a9ea-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 |
−8.89
± 0.09
|
| 44 |
VLA-UNK-411a133b-1_1
|
|
Cn1nc(nn1)NC(=O)Cc2cccc(c2)Cl |
−8.88
± 0.09
|
| 45 |
MIC-UNK-d935700b-1_1
|
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl |
−8.9
± 0.1
|
| 46 |
ADA-UCB-6c2cb422-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl |
−8.8
± 0.2
|
| 47 |
MIC-UNK-c66144cb-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3ccc(cc3)F)c4cccc(c4)Cl |
−8.8
± 0.1
|
| 48 |
JOH-UNI-3fc3434e-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl |
−8.82
± 0.10
|
| 49 |
MIC-UNK-c66144cb-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3cccc(c3)F)c4cccc(c4)Cl |
−8.8
± 0.1
|
| 50 |
JOH-UNI-3fc3434e-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−8.8
± 0.1
|
| 51 |
JOH-UNI-50ce7ec3-5_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F |
−8.8
± 0.2
|
| 52 |
RUB-POS-1325a9ea-14_1
|
|
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−8.75
± 0.07
|
| 53 |
BEN-DND-1e24cf73-2_1
|
|
Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl |
−8.7
± 0.1
|
| 54 |
MAK-UNK-c749d764-22_6
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 55 |
MAT-POS-f7918075-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−8.69
± 0.08
|
| 56 |
PET-UNK-e274cad4-1_1
|
|
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−8.63
± 0.08
|
| 57 |
MIC-UNK-50cce87d-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl |
−8.61
± 0.08
|
| 58 |
JOH-UNI-ee5ed7c8-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl |
−8.61
± 0.10
|
| 59 |
JAG-UCB-a3ef7265-10_1
|
|
Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl |
−8.6
± 0.1
|
| 60 |
MAK-UNK-ffc90da7-3_2
|
|
CC(C)OC[C@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−8.6
± 0.1
|
| 61 |
JOH-UNI-a38a7bdd-7_2
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@@H]3C(F)(F)F |
−8.6
± 0.1
|
| 62 |
MAK-UNK-ffc90da7-1_4
|
|
C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.6
± 0.2
|
| 63 |
PET-UNK-f92d7c0c-2_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−8.5
± 0.1
|
| 64 |
JAN-GHE-5a013bed-1_1
|
|
Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C |
−8.51
± 0.06
|
| 65 |
JOH-UNI-a38a7bdd-7_4
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@H]3C(F)(F)F |
−8.5
± 0.2
|
| 66 |
MAK-UNK-ffc90da7-6_1
|
|
C[C@@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.5
± 0.1
|
| 67 |
MAT-POS-f7918075-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 |
−8.45
± 0.06
|
| 68 |
MAT-POS-bb423b95-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)O |
−8.44
± 0.08
|
| 69 |
PET-UNK-1320d94d-2_1
|
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 70 |
PET-UNK-6314f867-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C#N |
−8.41
± 0.10
|
| 71 |
PET-UNK-6314f867-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C#N |
−8.40
± 0.08
|
| 72 |
PET-UNK-1320d94d-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
−8.4
± 0.2
|
| 73 |
MAK-UNK-ffc90da7-6_2
|
|
C[C@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.4
± 0.1
|
| 74 |
MIC-UNK-8971c93c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−8.35
± 0.07
|
| 75 |
ALP-POS-3fc1724e-8_2
|
|
c1ccc2c(c1)[nH]c(n2)NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−8.3
± 0.2
|
| 76 |
MIC-UNK-5a93dd5f-12_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−8.3
± 0.2
|
| 77 |
PET-UNK-1320d94d-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
−8.3
± 0.2
|
| 78 |
PET-UNK-8df914d1-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 |
−8.23
± 0.09
|
| 79 |
PET-UNK-f92d7c0c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 |
−8.23
± 0.10
|
| 80 |
PET-UNK-1320d94d-22_1
|
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.2
|
| 81 |
MAK-UNK-c749d764-6_4
|
|
C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.2
± 0.2
|
| 82 |
BAR-COM-ebf5acce-11_1
|
|
Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl |
−8.2
± 0.2
|
| 83 |
MIC-UNK-5a93dd5f-3_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−8.2
± 0.2
|
| 84 |
JOH-UNI-50ce7ec3-1_1
|
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−8.1
± 0.2
|
| 85 |
BEN-DND-1e24cf73-4_1
|
|
COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl |
−8.1
± 0.1
|
| 86 |
NAU-LAT-2fed8305-1_1
|
|
CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.1
± 0.1
|
| 87 |
JAN-GHE-5a013bed-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 |
−8.1
± 0.1
|
| 88 |
PET-UNK-1320d94d-1_1
|
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.2
|
| 89 |
ALP-POS-95b75b4d-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]ccc2=O |
−8.09
± 0.10
|
| 90 |
MIC-UNK-50cce87d-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−8.09
± 0.04
|
| 91 |
MIC-UNK-5a93dd5f-3_9
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−8.1
± 0.2
|
| 92 |
JAN-GHE-5a013bed-2_1
|
|
c1ccc2c(c1)ncn2NC(=O)Cc3cccc(c3)Cl |
−8.07
± 0.07
|
| 93 |
ADA-UNI-f8e79267-7_2
|
|
CS(=O)(=O)NCCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−8.1
± 0.2
|
| 94 |
MIC-UNK-d36ab305-1_1
|
|
CC(=O)Nc1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.1
|
| 95 |
MIC-UNK-67d4a29a-1_1
|
|
CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl |
−8.1
± 0.2
|
| 96 |
JOH-UNI-3fc3434e-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−8.0
± 0.1
|
| 97 |
SAM-UNK-2684b532-1_2
|
|
Cc1ccncc1NC(=O)[C@H](c2ccccc2)c3cccc(c3)Cl |
−8.0
± 0.1
|
| 98 |
DAR-DIA-076fb6ea-14_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+]3CCCCC3 |
−8.0
± 0.2
|
| 99 |
PET-UNK-e44ffd04-1_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−8.01
± 0.09
|
| 100 |
JOH-UNI-ee5ed7c8-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−7.96
± 0.09
|