| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 601 |
ERI-UCB-ce40166b-8_1
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Cl)Oc4cccnc4 |
−8.5
± 0.2
|
| 602 |
MIC-UNK-5a93dd5f-7_4
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
| 603 |
RAL-THA-1d44ff04-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCc4[nH]ccn4 |
−8.5
± 0.2
|
| 604 |
DAR-DIA-0d514e7d-28_1
|
|
C[C@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl |
−8.5
± 0.2
|
| 605 |
MIC-UNK-50cce87d-9_2
|
|
c1cc(cc(c1)Cl)[C@H]2CCCN(C2=O)c3cncc4c3c(ccc4)F |
−8.5
± 0.2
|
| 606 |
EDJ-MED-9e38fd34-1_2
|
|
C[C@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.45
± 0.10
|
| 607 |
KAD-UNI-8a629cb0-8_1
|
|
C[C@@H](C(=O)N)[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.5
|
| 608 |
MAK-UNK-c749d764-12_6
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@H]3O)Cl |
−8.5
± 0.4
|
| 609 |
EDJ-MED-611d11e7-4_1
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
−8.45
± 0.08
|
| 610 |
ALP-POS-d3acb8cc-4_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 611 |
ALP-UNI-0676e700-24_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5[C@H](CC(=O)N5)C(F)(F)F |
−8.4
± 0.4
|
| 612 |
DAR-DIA-9e4459de-15_13
|
|
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 |
−8.4
± 0.4
|
| 613 |
EDJ-MED-6864a934-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O |
−8.4
± 0.3
|
| 614 |
MIC-UNK-cdc2493e-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(CC[C@H]3CCCO3)c4cccc(c4)Cl |
−8.4
± 0.4
|
| 615 |
VLA-UNK-db5e3064-2_2
|
|
c1ccc2c(c1)cncc2n3c(c(oc3=O)c4cccc(c4)Cl)[O-] |
−8.4
± 0.4
|
| 616 |
MAT-POS-4223bc15-1_3
|
|
CNS(=O)(=O)[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.44
± 0.08
|
| 617 |
ADA-UCB-dc2b944c-15_1
|
|
CC1(COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)C |
−8.4
± 0.3
|
| 618 |
DAR-DIA-23e5a6a0-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6([NH2+]5)CCC6)Cl |
−8.4
± 0.3
|
| 619 |
MIC-UNK-cdc2493e-23_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCn3cnnc3)c4cccc(c4)Cl |
−8.4
± 0.3
|
| 620 |
ED_-GRI-5b13fbe2-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H](c5cn(nn5)CC6CC6)[NH3+] |
−8.4
± 0.3
|
| 621 |
ROB-UNI-322e8f70-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CNC(=O)c4c3cc(cc4)Cl |
−8.4
± 0.2
|
| 622 |
MAK-UNK-c749d764-4_7
|
|
CS[C@@H]1CCC[C@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 |
−8.4
± 0.3
|
| 623 |
EDJ-MED-6864a934-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N |
−8.4
± 0.4
|
| 624 |
ALP-POS-b3306dea-1_1
|
|
Cc1nnc(s1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 625 |
MAT-POS-fce787c2-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](C#N)c3ccc(c(c3)Cl)Cl |
−8.43
± 0.10
|
| 626 |
ALP-UNI-3496895b-14_1
|
|
Cc1cc(=O)n2c(n1)nc([nH]2)NC(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.4
± 0.4
|
| 627 |
MIC-UNK-5a93dd5f-9_2
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 628 |
MAT-POS-8a69d52e-2_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.42
± 0.10
|
| 629 |
KAD-UNI-8a629cb0-16_1
|
|
CCN1CN(CC1=O)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
| 630 |
MIC-UNK-5a93dd5f-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 |
−8.4
± 0.2
|
| 631 |
MAT-POS-fce787c2-7_2
|
|
C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)[NH3+] |
−8.4
± 0.4
|
| 632 |
MAK-UNK-3875bbc8-1_2
|
|
Cc1ccc2c(c1)[C@H](CCO2)C(=O)N(C)c3cncc4c3cccc4 |
−8.4
± 0.2
|
| 633 |
RAL-THA-4aa06b95-5_1
|
|
COCC(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 634 |
DAR-DIA-0f2f46c9-7_2
|
|
CNS(=O)(=O)[N@]1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.1
|
| 635 |
BEN-BAS-c2bc0d80-7_1
|
|
CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 |
−8.42
± 0.09
|
| 636 |
MAT-POS-e6dd326d-13_1
|
|
CN(C)C(=O)C[NH2+]C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.41
± 0.10
|
| 637 |
VLA-UCB-1dbca3b4-17_2
|
|
c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4cccc(c4)Cl)[O-] |
−8.4
± 0.3
|
| 638 |
PET-UNK-dd44aeb6-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)Cl |
−8.40
± 0.10
|
| 639 |
EDJ-MED-f893e2a1-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6nncn6nc5 |
−8.4
± 0.3
|
| 640 |
DAR-DIA-6a508060-13_1
|
|
CS(=O)(=O)NCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.6
|
| 641 |
MAT-POS-11b63608-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Br |
−8.40
± 0.10
|
| 642 |
ERI-UCB-ce40166b-1_2
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cccc(c3)O[C@H]4CC(=O)N4 |
−8.4
± 0.3
|
| 643 |
EDG-MED-ba1ac7b9-7_2
|
|
C[C@H]1N(CCO1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
| 644 |
KAD-UNI-8a629cb0-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)CC(CO)(F)F |
−8.4
± 0.4
|
| 645 |
NIR-THE-d08c3b48-1_1
|
|
CC(=O)N1CC[NH+](CC1)CC(=O)Nc2cncc3c2cccc3 |
−8.4
± 0.2
|
| 646 |
MAT-POS-2905de8c-3_1
|
|
C[NH+](C)[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 647 |
RAL-THA-2d450e86-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F |
−8.39
± 0.10
|
| 648 |
MAT-POS-f7918075-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4)Cl |
−8.39
± 0.10
|
| 649 |
MAK-UNK-c749d764-16_7
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)O |
−8.4
± 0.3
|
| 650 |
DAR-DIA-0d514e7d-32_26
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−8.4
± 0.4
|
| 651 |
ALF-EVA-a24cc7ce-6_1
|
|
c1ccc2c(c1)cncc2C(=O)N[C@@H]3CCOc4c3cc(cc4)Cl |
−8.4
± 0.2
|
| 652 |
PET-UNK-4880b143-1_1
|
|
CS(=O)(=O)CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 653 |
ALP-POS-c3a96089-4_1
|
|
CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 |
−8.38
± 0.10
|
| 654 |
WIL-UNI-0732ac76-2_1
|
|
C[C@@](CN([C@@H](c1cncc2c1cccc2)C(=O)Nc3ccccc3)C(=O)c4ccncc4)(c5ccccc5F)C(=O)OC |
−8.4
± 0.3
|
| 655 |
MAT-POS-4223bc15-22_3
|
|
COC(=O)C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.38
± 0.09
|
| 656 |
MIC-UNK-5a93dd5f-3_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−8.4
± 0.4
|
| 657 |
ERI-UCB-ce40166b-9_2
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)O[C@H]4CC(=O)N4)C#N |
−8.4
± 0.2
|
| 658 |
MAT-POS-4223bc15-33_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)C(=O)CC#N |
−8.37
± 0.09
|
| 659 |
ALP-POS-477dc5b7-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCCc4c3cc(cc4)Cl |
−8.37
± 0.10
|
| 660 |
ALP-UNI-76695c4f-8_1
|
|
C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.4
± 0.4
|
| 661 |
MAT-POS-af71705c-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccccn3 |
−8.4
± 0.4
|
| 662 |
JOH-UNI-ea72002d-5_2
|
|
C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@]3(CCOc4c3cc(cc4)Cl)F |
−8.4
± 0.4
|
| 663 |
DAR-DIA-0d514e7d-36_1
|
|
CC1([C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C |
−8.4
± 0.3
|
| 664 |
MIK-ENA-fc9ceda2-1_2
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)CNc3cncc4c3cccc4 |
−8.4
± 0.2
|
| 665 |
RAL-THA-1d44ff04-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)S(=O)(=O)N |
−8.4
± 0.3
|
| 666 |
DAR-DIA-0f2f46c9-13_2
|
|
CN(C)S(=O)(=O)[N@]1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.1
|
| 667 |
ERI-UCB-b3e6b0c2-4_1
|
|
C[N@@]1C[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cc(cc4)CN5CC[NH2+]CC5 |
−8.4
± 0.2
|
| 668 |
MAK-UNK-c749d764-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@@H]3O)Cl |
−8.4
± 0.4
|
| 669 |
MIC-UNK-cdc2493e-10_1
|
|
CC(=O)N[C@@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.4
± 0.4
|
| 670 |
LON-WEI-4d77710c-22_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccnc3 |
−8.4
± 0.3
|
| 671 |
ALP-UNI-8d415491-6_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl |
−8.35
± 0.09
|
| 672 |
LON-WEI-9739a092-10_1
|
|
COc1c(cc(cn1)Br)Nc2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 |
−8.35
± 0.08
|
| 673 |
MAT-POS-fce787c2-10_1
|
|
CN(C)CC[NH2+][C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |
−8.3
± 0.4
|
| 674 |
MAT-POS-a9372f04-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)c5cc(ccc5NC4=O)Cl |
−8.3
± 0.1
|
| 675 |
ALP-UNI-dbb9503d-1_1
|
|
CO[C@@]1(CCN(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl |
−8.35
± 0.09
|
| 676 |
FRA-DIA-a1f3a927-1_1
|
|
C=C(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.3
± 0.3
|
| 677 |
MAT-POS-c74bc7b3-1_1
|
|
C[C@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.34
± 0.10
|
| 678 |
ALP-POS-fe871b40-11_1
|
|
CO[C@@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.34
± 0.08
|
| 679 |
ADA-UCB-dc2b944c-18_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CC4CCOCC4 |
−8.3
± 0.3
|
| 680 |
JOH-UNI-a38a7bdd-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4F |
−8.3
± 0.2
|
| 681 |
MAT-POS-2492181e-2_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCCC3 |
−8.3
± 0.2
|
| 682 |
MAT-POS-2492181e-12_1
|
|
CCC[NH+](CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C |
−8.3
± 0.2
|
| 683 |
MAT-POS-3b92565d-9_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 |
−8.3
± 0.4
|
| 684 |
MAK-UNK-ffc90da7-9_6
|
|
C[C@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−8.3
± 0.1
|
| 685 |
MAT-POS-4223bc15-39_1
|
|
Cc1c(con1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−8.33
± 0.10
|
| 686 |
MAT-POS-4223bc15-23_4
|
|
CNC(=O)C[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.33
± 0.09
|
| 687 |
MIC-UNK-91acba05-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCS(=O)(=O)c4c3cc(cc4)Cl |
−8.33
± 0.10
|
| 688 |
MIC-UNK-50cce87d-7_2
|
|
Cc1cccc2c1c(cnc2)N3CC[C@H](C3=O)c4cccc(c4)Cl |
−8.3
± 0.3
|
| 689 |
ALP-UNI-8e43a71e-5_11
|
|
C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.3
± 0.1
|
| 690 |
MAT-POS-61f37a1a-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)CC#N |
−8.32
± 0.09
|
| 691 |
EDG-MED-90036822-104_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ncc(cn5)[C@@H]6CC[NH2+]C6 |
−8.3
± 0.5
|
| 692 |
MIC-UNK-02d7a284-1_1
|
|
CC(=O)N1CCC2(CC1)CN(CC(=O)N2c3cccc(c3)Cl)C(=O)c4cncc5c4cccc5 |
−8.3
± 0.2
|
| 693 |
MIC-UNK-d854bf4c-7_2
|
|
CS(=O)(=O)N1CCC2(CC1)CCN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−8.3
± 0.2
|
| 694 |
MAT-POS-4223bc15-30_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5 |
−8.32
± 0.10
|
| 695 |
DAR-DIA-0587064e-26_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4OCc5ccc(cc5Cl)F)F)Cl |
−8.3
± 0.2
|
| 696 |
MAK-UNK-c749d764-28_2
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−8.3
± 0.4
|
| 697 |
MAK-UNK-c749d764-26_3
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@H]([C@@H]3O)Cl |
−8.3
± 0.5
|
| 698 |
JAG-UCB-706446eb-2_1
|
|
CCCNC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.4
|
| 699 |
ED_-GRI-5b13fbe2-23_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@@H+]5CCn6c(c(cn6)C[NH3+])C5 |
−8.3
± 0.4
|
| 700 |
MAT-POS-3b97339c-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]5(CCSC5)O |
−8.3
± 0.1
|