| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 701 |
DAR-DIA-eace69ff-19_1
|
|
CCc1cc2c(cncc2c(c1)OC3CCCCC3)C[NH+](C)C |
−8.3
± 0.2
|
| 702 |
JOH-UNI-a38a7bdd-5_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F |
−8.3
± 0.2
|
| 703 |
VLA-UCB-05e51b3f-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 |
−8.3
± 0.6
|
| 704 |
MAT-POS-4223bc15-23_1
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.30
± 0.09
|
| 705 |
RUB-POS-1325a9ea-4_1
|
|
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−8.30
± 0.09
|
| 706 |
EDJ-MED-6d9ff7d0-9_1
|
|
CS(=O)(=O)CCN[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.2
|
| 707 |
MAK-UNK-c749d764-19_1
|
|
c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−8.3
± 0.4
|
| 708 |
ALP-POS-347519b5-1_50
|
|
CS(=O)(=O)[N@]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.3
|
| 709 |
EDG-MED-ba1ac7b9-15_7
|
|
C[C@@H]1C[N@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−8.29
± 0.09
|
| 710 |
DAR-DIA-6a508060-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−8.3
± 0.5
|
| 711 |
MAT-POS-96f51285-2_1
|
|
CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C |
−8.29
± 0.09
|
| 712 |
MAT-POS-8a69d52e-1_4
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.9
|
| 713 |
JOH-UNI-6e27fddc-4_1
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)/C(=C/c3cncc4c3cccc4)/F |
−8.3
± 0.3
|
| 714 |
LON-WEI-4d77710c-18_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(cc3OC)OC |
−8.3
± 0.2
|
| 715 |
MAK-UNK-c749d764-3_6
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@@H]([C@H]4O)C(F)F |
−8.3
± 0.3
|
| 716 |
MAT-POS-b5746674-106_1
|
|
C[C@@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.3
± 0.2
|
| 717 |
DAR-DIA-0d514e7d-30_1
|
|
C[C@@]1(c2cc(ccc2OCC1(C)C)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.2
|
| 718 |
ALP-POS-966f8da6-2_2
|
|
CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.29
± 0.09
|
| 719 |
EDJ-MED-40433386-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn[nH]c5S(=O)(=O)N |
−8.3
± 0.4
|
| 720 |
MAK-UNK-8be7dca9-6_2
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−8.3
± 0.5
|
| 721 |
ED_-GRI-5b13fbe2-20_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5C[NH2+]C[C@@H](O5)CO |
−8.3
± 0.3
|
| 722 |
MAT-POS-de59a476-4_1
|
|
COCCO[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.29
± 0.10
|
| 723 |
EDJ-MED-fcba3f31-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CCC(=O)N5 |
−8.3
± 0.4
|
| 724 |
ED_-GRI-5b13fbe2-66_2
|
|
C[N@H+]1CCO[C@@H](C1)c2ncc(cn2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.3
± 0.3
|
| 725 |
MAT-POS-4223bc15-25_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@H+](Cc4c3cc(cc4)Cl)CC(=O)N |
−8.28
± 0.10
|
| 726 |
MAK-UNK-ffc90da7-9_8
|
|
C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−8.3
± 0.2
|
| 727 |
DAR-DIA-0d514e7d-31_8
|
|
C[C@H]1CCO[C@H]2C=CC(=C[C@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.3
± 0.2
|
| 728 |
MAK-UNK-8be7dca9-1_1
|
|
c1cc2c(cc1CN3CC[NH2+]CC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−8.3
± 0.3
|
| 729 |
JAG-UCB-f37eaa14-7_2
|
|
CC([C@]1(C[C@@H](C1)[N@]2c3c(cc(cc3)Cl)[C@@]4(C2)C(=O)N(CC4)c5c6c(cnc5)cccc6)O)C |
−8.3
± 0.5
|
| 730 |
MAT-POS-b5746674-102_2
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−8.3
± 0.2
|
| 731 |
MAT-POS-3b97339c-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)[NH3+] |
−8.28
± 0.08
|
| 732 |
ED_-GRI-5b13fbe2-27_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc(cn5)CN6CC[NH2+]CC6 |
−8.3
± 0.3
|
| 733 |
PET-UNK-a17c93d1-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)OCC4CCCCC4 |
−8.3
± 0.3
|
| 734 |
VLA-UCB-34f3ed0c-18_1
|
|
c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)N6CC[NH2+]CC6 |
−8.3
± 0.3
|
| 735 |
FRA-DIA-6238d354-2_3
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C |
−8.3
± 0.3
|
| 736 |
LON-WEI-4d77710c-17_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−8.3
± 0.1
|
| 737 |
VLA-UCB-50c39ae8-7_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.27
± 0.09
|
| 738 |
DAR-DIA-0cde14eb-60_1
|
|
C[C@@H](c1cccc(c1)C2(CC2)C#N)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.5
|
| 739 |
VLA-UCB-34f3ed0c-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CCc5ccn[nH]5 |
−8.3
± 0.3
|
| 740 |
NIR-THE-47736cde-2_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl |
−8.3
± 0.1
|
| 741 |
MAT-POS-4223bc15-2_4
|
|
CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.26
± 0.09
|
| 742 |
MIC-UNK-c5a20098-3_1
|
|
c1ccc2c(c1)cncc2C(=O)C(CC3CN(C3)c4cccc(c4)Cl)(F)F |
−8.3
± 0.4
|
| 743 |
RAL-THA-1d44ff04-3_1
|
|
CC(=O)NCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−8.3
± 0.6
|
| 744 |
EDJ-MED-37aac4bd-6_2
|
|
COC[C@]1(CCOc2c1cc(cn2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.1
|
| 745 |
MAT-POS-54c4bf04-2_1
|
|
COc1ccc(cc1OCCNC(=O)c2cncc3c2cccc3)Cl |
−8.3
± 0.4
|
| 746 |
KAD-UNI-877d7bed-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCCC(=O)N5CCOCC5)Cl |
−8.3
± 0.1
|
| 747 |
ALP-POS-ce760d3f-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4O)Cl |
−8.26
± 0.10
|
| 748 |
ALP-POS-e0fe77e5-1_2
|
|
c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(c(c4)Cl)Cl |
−8.3
± 0.3
|
| 749 |
EDJ-MED-40433386-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]56CCO[C@H]5CCOC6 |
−8.3
± 0.3
|
| 750 |
MIC-UNK-c66144cb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−8.3
± 0.3
|
| 751 |
EDG-MED-ba1ac7b9-5_4
|
|
CC[C@H](CO)[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.6
|
| 752 |
DAR-DIA-e7614d05-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC(F)(F)F |
−8.2
± 0.4
|
| 753 |
KAD-UNI-8a629cb0-25_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]6CCS(=O)(=O)C[C@H]6C5 |
−8.2
± 0.4
|
| 754 |
KAD-UNI-80f122c8-5_1
|
|
C[N@@](C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.2
± 0.4
|
| 755 |
ALP-UNI-0676e700-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCNC(=O)[C@H]5CCCO5 |
−8.2
± 0.3
|
| 756 |
LON-WEI-5e7d1b3e-45_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 |
−8.2
± 0.4
|
| 757 |
ALP-UNI-3496895b-5_4
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.2
± 0.4
|
| 758 |
LON-WEI-4d77710c-52_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−8.2
± 0.3
|
| 759 |
JOH-SUS-a69c159d-1_2
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−8.2
± 0.2
|
| 760 |
VLA-UCB-05e51b3f-16_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−8.2
± 0.5
|
| 761 |
MAK-UNK-c749d764-19_8
|
|
c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
−8.2
± 0.3
|
| 762 |
MAT-POS-b5746674-103_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)c4ccccc4F |
−8.2
± 0.2
|
| 763 |
MAT-POS-2492181e-10_1
|
|
C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.2
± 0.2
|
| 764 |
LON-WEI-4d77710c-50_2
|
|
CCCC[N@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 |
−8.2
± 0.3
|
| 765 |
PET-UNK-7be94445-2_1
|
|
c1ccc2c(c1)cncc2N3CCN(C3=O)c4cccc(c4)Cl |
−8.2
± 0.2
|
| 766 |
RUB-POS-1325a9ea-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F |
−8.2
± 0.2
|
| 767 |
DAR-DIA-6a508060-2_1
|
|
c1ccc2c(c1)cncc2OC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.23
± 0.10
|
| 768 |
MAT-POS-5369c344-3_2
|
|
c1ccc(cc1)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl |
−8.22
± 0.08
|
| 769 |
DAR-DIA-0cde14eb-46_1
|
|
CC1(CC1)c2cccc(c2)CC(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.2
|
| 770 |
EDJ-MED-9e38fd34-4_1
|
|
C[C@@]1(c2cc(c(cc2NC1=O)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
| 771 |
MAT-POS-3b92565d-1_1
|
|
COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl |
−8.21
± 0.09
|
| 772 |
LON-WEI-4d77710c-21_1
|
|
Cc1cccnc1NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.2
± 0.1
|
| 773 |
JOH-UNI-ea72002d-4_1
|
|
c1ccc2c(c1)cncc2[C@@](C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)(N5C(=O)C=CC5=O)F |
−8.2
± 0.4
|
| 774 |
FRA-DIA-b66f7109-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CNc4c3cc(cc4Cl)O[C@H]5CC(=O)N5 |
−8.2
± 0.3
|
| 775 |
DAR-DIA-0587064e-13_2
|
|
CCCOc1cc(cc2c1NCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−8.2
± 0.1
|
| 776 |
EDJ-MED-d203f206-34_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5C[C@H]5CO |
−8.2
± 0.3
|
| 777 |
ALP-POS-2da19ca7-7_1
|
|
C[C@@H]1C[N@@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.2
± 0.3
|
| 778 |
LON-WEI-5e7d1b3e-42_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@H]3CCCc4c3cccc4 |
−8.2
± 0.3
|
| 779 |
RAL-THA-065e0743-2_1
|
|
Cc1c(c2ccccc2cn1)NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 |
−8.2
± 0.5
|
| 780 |
ADA-UCB-dc2b944c-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[N@@H+]([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)CC6CCCCC6 |
−8.2
± 0.2
|
| 781 |
ALP-POS-696356e4-1_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.21
± 0.09
|
| 782 |
MIC-UNK-50cce87d-4_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−8.2
± 0.2
|
| 783 |
ALP-POS-d3acb8cc-1_1
|
|
C[C@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
| 784 |
MIC-UNK-d854bf4c-1_1
|
|
CC(=O)N1CCC2(CC1)CN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−8.2
± 0.1
|
| 785 |
EDJ-MED-d203f206-41_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5CO |
−8.2
± 0.5
|
| 786 |
RAL-THA-8416115c-4_1
|
|
CCCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
| 787 |
DAR-DIA-0d514e7d-35_1
|
|
C[C@H]1[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
| 788 |
DAR-DIA-ecdbc7dd-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCNc4c3cc(cc4)Cl)C[NH+]5CCCC5 |
−8.2
± 0.1
|
| 789 |
RAL-THA-8416115c-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N |
−8.2
± 0.3
|
| 790 |
DAR-DIA-9e4459de-15_12
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−8.2
± 0.3
|
| 791 |
MAT-POS-4223bc15-7_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5COC5 |
−8.19
± 0.09
|
| 792 |
MAT-POS-fc9ede84-1_2
|
|
CN(C)C(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.19
± 0.09
|
| 793 |
PET-UNK-9b23ef84-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(c(c4)F)Cl)c5ncno5 |
−8.2
± 0.3
|
| 794 |
ALP-POS-fe871b40-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cn4)Cl |
−8.2
± 0.1
|
| 795 |
EDJ-MED-15e90dfc-3_1
|
|
COCC[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.1
|
| 796 |
MAK-UNK-c749d764-19_4
|
|
c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−8.2
± 0.3
|
| 797 |
MAK-UNK-83e0a0b4-1_2
|
|
CCCCc1ccc2c(c1)[C@H](CCO2)C(=O)N(CCNC3C[NH2+]C3)c4cncc5c4ccc(c5)CN6CC[NH2+]CC6 |
−8.2
± 0.4
|
| 798 |
ALP-UNI-0676e700-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccn6c(c5)nnn6 |
−8.2
± 0.3
|
| 799 |
MIC-UNK-9582b2c5-1_7
|
|
CC(=O)N1CC[C@@H]2[C@H](C1)CN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−8.2
± 0.4
|
| 800 |
MIC-UNK-8758c41d-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(c(c4)Cl)Cl |
−8.2
± 0.2
|