Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
501 |
FRA-DIA-b66f7109-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4Cl)O[C@H]5CC(=O)N5 |
−8.6
± 0.3
|
502 |
EDG-MED-ba1ac7b9-11_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6c[nH]nc6 |
−8.61
± 0.10
|
503 |
LON-WEI-4d77710c-13_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC[C@H]3CCCO3 |
−8.6
± 0.2
|
504 |
LEE-CAM-7ab9b158-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]5CN6C[C@H](O5)CCC6=O |
−8.6
± 0.3
|
505 |
MAT-POS-4223bc15-25_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@H+](Cc4c3cc(cc4)Cl)CC(=O)N |
−8.60
± 0.09
|
506 |
ERI-UCB-b3e6b0c2-18_1
|
|
c1cc2c(cc1CN3CC[NH2+]CC3)cncc2N4CC[C@@]5(C4=O)COc6c5cc(cc6)Cl |
−8.6
± 0.3
|
507 |
MIC-UNK-91acba05-2_2
|
|
CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.4
|
508 |
MIK-ENA-fc9ceda2-1_1
|
|
CO[C@@]1(CCOc2c1cc(cc2)Cl)CNc3cncc4c3cccc4 |
−8.6
± 0.1
|
509 |
ALP-UNI-44c99a80-3_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−8.6
± 0.3
|
510 |
EDJ-MED-40433386-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@@]5CC(F)(F)F |
−8.6
± 0.4
|
511 |
VLA-UCB-29506327-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)NC3=O |
−8.60
± 0.07
|
512 |
MAT-POS-61f37a1a-13_2
|
|
Cc1[nH]c(c[nH+]1)C[N@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl |
−8.60
± 0.09
|
513 |
MAT-POS-dd3ad2b5-5_2
|
|
CNC(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.60
± 0.09
|
514 |
MIC-UNK-50cce87d-12_2
|
|
COc1cccc2c1c(cnc2)N3CCC[C@H](C3=O)c4cccc(c4)Cl |
−8.6
± 0.1
|
515 |
LON-WEI-9739a092-1_1
|
|
COc1cc(nc(n1)Nc2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4)Cl |
−8.59
± 0.10
|
516 |
RAL-THA-2d450e86-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N |
−8.59
± 0.10
|
517 |
JAG-UCB-706446eb-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCCOC5 |
−8.6
± 0.3
|
518 |
DAR-DIA-0d514e7d-32_31
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−8.6
± 0.4
|
519 |
EDG-MED-5d232de5-4_1
|
|
CC(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.59
± 0.09
|
520 |
MAT-POS-96f51285-3_2
|
|
COc1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−8.58
± 0.09
|
521 |
MAT-POS-8a69d52e-4_4
|
|
C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.6
± 0.3
|
522 |
MIC-UNK-644c43c7-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CNC(C(F)(F)F)C(F)(F)F |
−8.6
± 0.4
|
523 |
MAT-POS-b5746674-35_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCC[N@@H+](Cc3ccco3)C4CCCC4 |
−8.6
± 0.2
|
524 |
RAL-THA-2d450e86-14_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)F |
−8.58
± 0.10
|
525 |
MAT-POS-e6dd326d-7_2
|
|
CCOC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.4
|
526 |
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
|
527 |
LEE-CAM-7ab9b158-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCc5[nH]c(=O)c6c(n5)CCOC6 |
−8.6
± 0.4
|
528 |
ALP-POS-5bb456a5-2_2
|
|
C[C@H]1C[N@@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.6
± 0.4
|
529 |
MAT-POS-4223bc15-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5COC5 |
−8.57
± 0.10
|
530 |
MAT-POS-fce787c2-9_1
|
|
C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−8.6
± 0.4
|
531 |
EDJ-MED-d203f206-32_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H]6COCCN6C(=O)C5 |
−8.6
± 0.5
|
532 |
EDJ-MED-d08626de-5_1
|
|
CO[C@@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.56
± 0.09
|
533 |
MIC-UNK-5d22d78d-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5CC5 |
−8.56
± 0.09
|
534 |
VLA-UNK-9a7dc93f-5_1
|
|
CO[C@@H](c1cc(c(c(c1)Cl)F)F)C(=O)Nc2cncc3c2cccc3 |
−8.6
± 0.5
|
535 |
ADA-UCB-6c2cb422-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−8.55
± 0.09
|
536 |
ERI-UCB-ce40166b-7_1
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Cl)Oc4cccc(=O)[nH]4 |
−8.6
± 0.3
|
537 |
EDJ-MED-6864a934-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6n(n5)CCO6 |
−8.5
± 0.4
|
538 |
ADA-UCB-dc2b944c-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]34C[C@H]3COc5c4cc(cc5)Cl |
−8.5
± 0.4
|
539 |
NAU-LAT-a5c7d7cb-5_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2ccc(cc2)N(C)C)C(=O)Cc3cncc4c3cccc4 |
−8.5
± 0.2
|
540 |
NAU-LAT-2fed8305-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(co3)Cl |
−8.5
± 0.2
|
541 |
MAK-UNK-ffc90da7-4_4
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
542 |
ALP-POS-869ac754-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)Cl)Cl |
−8.54
± 0.10
|
543 |
LAU-MED-88a3970a-12_1
|
|
C[NH2+]CCCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−8.5
± 0.2
|
544 |
ADA-UCB-dc2b944c-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(ccc4Cl)Cl |
−8.5
± 0.3
|
545 |
ALP-POS-e0fe77e5-10_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(c(c5)Cl)Cl |
−8.5
± 0.4
|
546 |
ALP-UNI-0676e700-20_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cn5)n6cnnn6 |
−8.5
± 0.4
|
547 |
NAU-LAT-2fed8305-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cs3)Cl |
−8.5
± 0.2
|
548 |
RAL-THA-6e4c80cf-2_2
|
|
CCOC(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.53
± 0.09
|
549 |
MAK-UNK-c749d764-1_5
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C4CC4 |
−8.5
± 0.3
|
550 |
NAU-LAT-a5c7d7cb-2_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
551 |
CHO-MSK-a31cca77-2_1
|
|
Cn1cnnc1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.5
± 0.3
|
552 |
ED_-GRI-5b13fbe2-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5C[NH2+]C[C@@H](O5)CO |
−8.5
± 0.1
|
553 |
MAK-UNK-ffc90da7-7_1
|
|
CC(C)OC[C@@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−8.5
± 0.3
|
554 |
MAT-POS-24589f88-3_2
|
|
CS(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.52
± 0.08
|
555 |
EDJ-MED-d203f206-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5C[C@H]6[C@@H]5C[C@H](C6)C(=O)N |
−8.5
± 0.6
|
556 |
MIC-UNK-bcd487e9-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(Cc3cn[nH]n3)c4cccc(c4)Cl |
−8.5
± 0.3
|
557 |
MAT-POS-2492181e-7_1
|
|
CC1CC[NH+](CC1)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.5
± 0.1
|
558 |
LON-WEI-4d77710c-58_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccc(cc4s3)OC |
−8.5
± 0.2
|
559 |
ALP-UNI-c3ef0aba-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COCc4c3cc(cc4)Cl |
−8.5
± 0.1
|
560 |
ALP-UNI-3496895b-15_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@H]6[C@@H]5C[C@H](C6)C(=O)N |
−8.5
± 0.4
|
561 |
EDG-MED-ba1ac7b9-20_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H]5CC(F)F |
−8.50
± 0.08
|
562 |
NAU-LAT-a5c7d7cb-5_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2ccc(cc2)N(C)C)C(=O)Cc3cncc4c3cccc4 |
−8.5
± 0.4
|
563 |
RAL-THA-05e671eb-35_1
|
|
COc1cccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.4
|
564 |
EDJ-MED-d203f206-39_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@](C5)(C(=O)N)O |
−8.5
± 0.4
|
565 |
EDJ-MED-15e90dfc-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]C[C@@H]5CCC(=O)N5 |
−8.5
± 0.1
|
566 |
EDJ-MED-1981ceba-5_3
|
|
C[NH+]1CCN(CC1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−8.5
± 0.3
|
567 |
MAK-UNK-c749d764-22_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.3
|
568 |
KAD-UNI-cb0f2bbc-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5c(nc6ccccn6c5=O)N7CCOCC7 |
−8.5
± 0.1
|
569 |
MIC-UNK-b9827f26-2_1
|
|
c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cc(cc(c4)Cl)Cl |
−8.5
± 0.1
|
570 |
EDJ-MED-12c115cc-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl |
−8.49
± 0.10
|
571 |
MAK-UNK-c749d764-33_5
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−8.5
± 0.3
|
572 |
MAK-UNK-c749d764-16_1
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)O |
−8.5
± 0.2
|
573 |
DAR-DIA-9e4459de-13_1
|
|
c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−8.5
± 0.2
|
574 |
DAR-DIA-6a508060-1_2
|
|
c1ccc2c(c1)cncc2CC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−8.5
± 0.5
|
575 |
RAL-THA-8416115c-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5n[n-]nn5 |
−8.5
± 0.3
|
576 |
ALP-POS-5bb456a5-2_1
|
|
C[C@@H]1C[N@@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.5
± 0.4
|
577 |
MAK-UNK-c749d764-25_4
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−8.5
± 0.3
|
578 |
EDJ-MED-6d9ff7d0-1_1
|
|
COCCCC[NH2+][C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.2
|
579 |
EDJ-MED-37aac4bd-4_1
|
|
CO[C@@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 |
−8.48
± 0.08
|
580 |
EDG-MED-90036822-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC(=O)N(C5)CCC[NH3+] |
−8.5
± 0.3
|
581 |
ALF-EVA-0b412456-7_1
|
|
c1cc2c(cc1OCC3CC3)cncc2NC(=O)Cc4cc(cc(c4)Cl)O[C@@H]5CC(=O)N5 |
−8.5
± 0.2
|
582 |
ED_-GRI-5b13fbe2-74_2
|
|
C[N@H+]1CCO[C@@H](C1)c2nccc(n2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.5
± 0.2
|
583 |
MAK-UNK-ffc90da7-7_2
|
|
CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−8.5
± 0.2
|
584 |
ALF-EVA-b701bd13-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCC(=O)Nc4c3cc(c(c4)Cl)Cl |
−8.5
± 0.2
|
585 |
VLA-UCB-1dbca3b4-15_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−8.48
± 0.07
|
586 |
EDJ-MED-6864a934-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc(cc(c5)CO)CO |
−8.5
± 0.4
|
587 |
EDJ-MED-f893e2a1-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]CC5(CCC5)CO |
−8.5
± 0.1
|
588 |
DAR-DIA-0d514e7d-1_1
|
|
C[C@H]1COc2c(cc(cc2OC)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 |
−8.5
± 0.1
|
589 |
EDG-MED-ba1ac7b9-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6ccn[nH]6 |
−8.47
± 0.10
|
590 |
ED_-GRI-5b13fbe2-50_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5C[C@@]5(C#N)C(=O)[O-] |
−8.5
± 0.5
|
591 |
VLA-UNK-4b5c0188-1_1
|
|
c1ccc2c(c1)cncc2N(C[C@@H]3CO3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−8.5
± 0.2
|
592 |
MAT-POS-4223bc15-2_1
|
|
CN(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.47
± 0.09
|
593 |
DAR-DIA-9e4459de-11_13
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−8.5
± 0.2
|
594 |
MIC-UNK-02d7a284-2_1
|
|
CCC(=O)N1CCC2(CC1)CN(CC(=O)N2c3cccc(c3)Cl)C(=O)c4cncc5c4cccc5 |
−8.5
± 0.1
|
595 |
MAK-UNK-ffc90da7-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)Cl |
−8.5
± 0.2
|
596 |
VLA-UNK-5c5a631c-1_2
|
|
c1ccc2c(c1)cncc2N(CC[C@H](O)S(=O)(=O)[O-])C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.47
± 0.08
|
597 |
BEN-BAS-c2bc0d80-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3[nH]c(cc4=O)Cl |
−8.5
± 0.3
|
598 |
MAK-UNK-ffc90da7-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@@H]3O)Cl |
−8.5
± 0.2
|
599 |
ERI-UCB-b3e6b0c2-5_1
|
|
c1cc2cncc(c2cc1CN3CC[NH2+]CC3)NC(=O)[C@@H]4CNc5c4cc(cc5)Cl |
−8.5
± 0.2
|
600 |
PET-UNK-3e354a91-1_1
|
|
c1ccc2c(c1)cncc2N3[C@H](CC[C@H](C3=O)c4cccc(c4)Cl)C#N |
−8.5
± 0.2
|