| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1 |
JAN-GHE-f4ca5a00-18_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 |
−12.4
± 0.2
|
| 2 |
JAN-GHE-f4ca5a00-20_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−12.1
± 0.1
|
| 3 |
BAR-COM-0f94fc3d-24_1
|
|
c1ccc2c(c1)ncn2NC(=O)C(c3cccc(c3)Cl)(F)F |
−10.65
± 0.09
|
| 4 |
EDJ-MED-97c1bf5c-2_1
|
|
COc1c(c2nnnn2cn1)NC(=O)Cc3cccc(c3)Cl |
−10.5
± 0.1
|
| 5 |
EDJ-MED-c8e7a002-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nncn3cnc2Cl |
−10.4
± 0.1
|
| 6 |
DAR-DIA-076fb6ea-10_1
|
|
Cc1ccncc1N(C#C[C@@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl |
−10.4
± 0.1
|
| 7 |
JAN-GHE-83b26c96-15_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−10.36
± 0.09
|
| 8 |
JAN-GHE-5a013bed-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccn2 |
−10.4
± 0.1
|
| 9 |
MAK-UNK-ffc90da7-3_1
|
|
CC(C)OC[C@@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−10.32
± 0.10
|
| 10 |
EDG-MED-0da5ad92-1_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−10.29
± 0.10
|
| 11 |
MIC-UNK-67d4a29a-1_1
|
|
CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl |
−10.3
± 0.1
|
| 12 |
EDJ-MED-c8e7a002-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3nnnn3cnc2Cl |
−10.2
± 0.1
|
| 13 |
MAT-POS-bb423b95-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)O |
−10.10
± 0.08
|
| 14 |
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 |
−10.1
± 0.2
|
| 15 |
JOH-UNI-a38a7bdd-7_2
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@@H]3C(F)(F)F |
−10.1
± 0.1
|
| 16 |
JAN-GHE-f4ca5a00-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2c(cnn2)C3CC3 |
−9.80
± 0.09
|
| 17 |
MIC-UNK-c66144cb-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−9.8
± 0.2
|
| 18 |
ALP-POS-3b848b35-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−9.7
± 0.2
|
| 19 |
MIC-UNK-67d4a29a-4_1
|
|
CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl |
−9.7
± 0.1
|
| 20 |
TRY-UNI-9f475305-3_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)c3nnc(s3)C |
−9.7
± 0.1
|
| 21 |
EDJ-MED-076d6e64-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2nnc3 |
−9.68
± 0.09
|
| 22 |
MIC-UNK-c66144cb-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3cccc(c3)F)c4cccc(c4)Cl |
−9.6
± 0.1
|
| 23 |
BEN-DND-1e24cf73-4_1
|
|
COc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl |
−9.6
± 0.1
|
| 24 |
JAN-GHE-5a013bed-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cn[nH]c2=O |
−9.6
± 0.1
|
| 25 |
BAR-COM-ebf5acce-11_1
|
|
Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl |
−9.5
± 0.2
|
| 26 |
JOH-UNI-3fc3434e-7_2
|
|
CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl |
−9.4
± 0.2
|
| 27 |
JOH-UNI-ee5ed7c8-7_2
|
|
CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl |
−9.3
± 0.2
|
| 28 |
MAK-UNK-c749d764-6_4
|
|
C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−9.3
± 0.2
|
| 29 |
JIN-POS-6dc588a4-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3ccncc3on2 |
−9.30
± 0.09
|
| 30 |
MAK-UNK-ffc90da7-4_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.3
± 0.3
|
| 31 |
PET-UNK-12d8d43f-2_1
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−9.3
± 0.1
|
| 32 |
JOH-UNI-ee5ed7c8-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−9.2
± 0.1
|
| 33 |
JAN-GHE-f4ca5a00-19_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−9.2
± 0.2
|
| 34 |
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 |
−9.2
± 0.2
|
| 35 |
JOH-UNI-a38a7bdd-7_4
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@H]3C[C@H]3C(F)(F)F |
−9.2
± 0.1
|
| 36 |
DAR-DIA-076fb6ea-10_2
|
|
Cc1ccncc1N(C#C[C@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl |
−9.1
± 0.1
|
| 37 |
PET-UNK-5ecb6237-1_1
|
|
c1ccc2c(c1)cncc2N(C#N)C(=O)Cc3cccc(c3)Cl |
−9.12
± 0.09
|
| 38 |
MIC-UNK-5a93dd5f-4_2
|
|
CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.1
± 0.4
|
| 39 |
JOH-UNI-3fc3434e-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl |
−9.1
± 0.1
|
| 40 |
DAR-DIA-076fb6ea-6_1
|
|
Cc1ccncc1N(C#CC#N)C(=O)Cc2cccc(c2)Cl |
−9.05
± 0.09
|
| 41 |
MIC-UNK-c66144cb-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCc3ccc(cc3)F)c4cccc(c4)Cl |
−9.0
± 0.1
|
| 42 |
TRY-UNI-9f475305-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C |
−9.0
± 0.1
|
| 43 |
MIC-UNK-5a93dd5f-12_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−9.0
± 0.2
|
| 44 |
PET-UNK-6314f867-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C#N |
−9.00
± 0.08
|
| 45 |
PET-UNK-b38839dc-2_1
|
|
COc1cc2c(cc1Cl)cncc2NC(=O)Cc3cccc(c3)Cl |
−8.92
± 0.10
|
| 46 |
MAT-POS-f7918075-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 |
−8.90
± 0.09
|
| 47 |
BEN-DND-1e24cf73-2_1
|
|
Cc1ccccc1n2cncc2NC(=O)Cc3cccc(c3)Cl |
−8.9
± 0.1
|
| 48 |
JOH-UNI-ee5ed7c8-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CC#N)c3cccc(c3)Cl |
−8.8
± 0.1
|
| 49 |
JAN-GHE-5a013bed-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncnc2 |
−8.83
± 0.09
|
| 50 |
JOH-UNI-a38a7bdd-7_3
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@H]3C(F)(F)F |
−8.8
± 0.1
|
| 51 |
ALP-POS-3fc1724e-8_2
|
|
c1ccc2c(c1)[nH]c(n2)NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−8.8
± 0.2
|
| 52 |
MIC-UNK-d36ab305-1_1
|
|
CC(=O)Nc1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.1
|
| 53 |
MAT-POS-199e2e7c-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 |
−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 |
TRY-UNI-9f475305-8_2
|
|
Cc1cc(no1)CN(C(=O)[C@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 |
−8.7
± 0.2
|
| 56 |
JAN-GHE-5a013bed-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 |
−8.7
± 0.1
|
| 57 |
PET-UNK-158bee2a-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 |
−8.62
± 0.10
|
| 58 |
ADA-UNI-f8e79267-7_1
|
|
CS(=O)(=O)NCCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−8.6
± 0.2
|
| 59 |
JAN-GHE-f4ca5a00-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 |
−8.6
± 0.1
|
| 60 |
MIC-UNK-d935700b-1_1
|
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl |
−8.6
± 0.1
|
| 61 |
MIC-UNK-5a93dd5f-12_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−8.6
± 0.2
|
| 62 |
TRY-UNI-714a760b-15_1
|
|
Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)N |
−8.59
± 0.08
|
| 63 |
JAN-GHE-5a013bed-1_1
|
|
Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C |
−8.57
± 0.06
|
| 64 |
JAN-GHE-83b26c96-7_1
|
|
Cc1c(cncn1)NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−8.6
± 0.1
|
| 65 |
JAN-GHE-f4ca5a00-20_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−8.6
± 0.1
|
| 66 |
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 |
−8.6
± 0.2
|
| 67 |
MAK-UNK-ffc90da7-6_2
|
|
C[C@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.5
± 0.1
|
| 68 |
JOH-UNI-3fc3434e-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−8.5
± 0.1
|
| 69 |
ALP-POS-95b75b4d-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]ccc2=O |
−8.52
± 0.10
|
| 70 |
RUB-POS-1325a9ea-14_1
|
|
Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−8.48
± 0.07
|
| 71 |
PET-UNK-1320d94d-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
−8.5
± 0.2
|
| 72 |
EDG-MED-0da5ad92-14_1
|
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−8.4
± 0.1
|
| 73 |
ADA-UNI-f8e79267-7_2
|
|
CS(=O)(=O)NCCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−8.4
± 0.2
|
| 74 |
MIC-UNK-67d4a29a-3_1
|
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl |
−8.4
± 0.2
|
| 75 |
MAK-UNK-c749d764-22_8
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 76 |
PET-UNK-f92d7c0c-2_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−8.3
± 0.1
|
| 77 |
JOH-UNI-6fede743-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F |
−8.3
± 0.1
|
| 78 |
EDJ-MED-c8e7a002-1_1
|
|
COc1ccc2c(c1)onc2NC(=O)Cc3cccc(c3)Cl |
−8.3
± 0.1
|
| 79 |
MAT-POS-f7918075-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−8.26
± 0.08
|
| 80 |
JAN-GHE-5a013bed-2_1
|
|
c1ccc2c(c1)ncn2NC(=O)Cc3cccc(c3)Cl |
−8.24
± 0.07
|
| 81 |
RUB-POS-1325a9ea-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2ncc3 |
−8.23
± 0.09
|
| 82 |
VLA-UNK-9a7dc93f-7_1
|
|
CO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.22
± 0.09
|
| 83 |
MIC-UNK-50cce87d-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl |
−8.21
± 0.08
|
| 84 |
BAR-COM-0f94fc3d-38_2
|
|
CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−8.2
± 0.1
|
| 85 |
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 |
−8.2
± 0.2
|
| 86 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−8.2
± 0.1
|
| 87 |
SAM-UNK-2684b532-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C |
−8.2
± 0.1
|
| 88 |
MIC-UNK-8971c93c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−8.16
± 0.08
|
| 89 |
SAM-UNK-2684b532-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2ccccc2)c3cccc(c3)Cl |
−8.2
± 0.1
|
| 90 |
MAT-POS-bb423b95-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 |
−8.13
± 0.06
|
| 91 |
PET-UNK-f92d7c0c-9_1
|
|
CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−8.1
± 0.1
|
| 92 |
MIC-UNK-d36ab305-4_2
|
|
CN(C)c1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.1
|
| 93 |
MIC-UNK-50cce87d-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−8.11
± 0.05
|
| 94 |
MIC-UNK-7574fcc6-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F |
−8.11
± 0.06
|
| 95 |
EDJ-MED-6e43a462-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2ccnc3 |
−8.1
± 0.1
|
| 96 |
MAK-UNK-ffc90da7-1_4
|
|
C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.0
± 0.2
|
| 97 |
JOH-UNI-50ce7ec3-4_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−8.0
± 0.3
|
| 98 |
MAK-UNK-ffc90da7-6_1
|
|
C[C@@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.0
± 0.1
|
| 99 |
SAM-UNK-2684b532-1_2
|
|
Cc1ccncc1NC(=O)[C@H](c2ccccc2)c3cccc(c3)Cl |
−8.0
± 0.1
|
| 100 |
EDG-MED-0da5ad92-5_2
|
|
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl |
−8.0
± 0.1
|