Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
501 |
DAR-DIA-56cf811e-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N |
−5.6
± 0.1
|
502 |
DAR-DIA-56cf811e-1_1
|
|
C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.1
|
503 |
PET-UNK-8df914d1-2_1
|
|
c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl |
−5.63
± 0.07
|
504 |
MAK-UNK-f203cb68-4_2
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.6
± 0.2
|
505 |
PET-UNK-f92d7c0c-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 |
−5.6
± 0.1
|
506 |
MIC-UNK-fc94cdb5-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2=O |
−5.57
± 0.10
|
507 |
MAT-POS-0bc33984-1_3
|
|
C[C@@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl |
−5.57
± 0.08
|
508 |
ADA-UNI-f8e79267-8_1
|
|
CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−5.6
± 0.2
|
509 |
MIC-UNK-8373f97b-5_7
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@H]3NC2=O |
−5.6
± 0.1
|
510 |
MIC-UNK-5a93dd5f-6_2
|
|
CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.5
± 0.2
|
511 |
MAK-UNK-f203cb68-22_2
|
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.5
± 0.1
|
512 |
VLA-UCB-1dbca3b4-1_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
513 |
JAN-GHE-83b26c96-6_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C |
−5.5
± 0.1
|
514 |
MIC-UNK-8373f97b-5_5
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O |
−5.5
± 0.1
|
515 |
MAT-POS-bb423b95-3_1
|
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
516 |
MIC-UNK-08cd9c58-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−5.47
± 0.06
|
517 |
RUB-POS-1325a9ea-5_1
|
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−5.45
± 0.06
|
518 |
MIC-UNK-5a93dd5f-10_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.4
± 0.2
|
519 |
JAN-GHE-83b26c96-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C |
−5.4
± 0.1
|
520 |
MIC-UNK-8373f97b-4_7
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@H]3NC2=O |
−5.4
± 0.2
|
521 |
JAG-UCB-a3ef7265-4_1
|
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl |
−5.4
± 0.1
|
522 |
EDJ-MED-cf4b0d25-4_2
|
|
CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.43
± 0.06
|
523 |
MIC-UNK-42806bd5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.4
± 0.1
|
524 |
MAK-UNK-f203cb68-9_1
|
|
Cc1ccncc1NC(=O)[C@@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−5.4
± 0.1
|
525 |
ALP-POS-8b8a49e1-6_2
|
|
c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−5.39
± 0.08
|
526 |
EDJ-MED-6e43a462-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)N |
−5.4
± 0.2
|
527 |
EDJ-MED-ee07cf00-16_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl |
−5.39
± 0.09
|
528 |
MIC-UNK-8373f97b-2_1
|
|
c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl |
−5.4
± 0.2
|
529 |
MIC-UNK-8373f97b-5_4
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@@H]3NC2=O |
−5.4
± 0.2
|
530 |
MAK-UNK-ffc90da7-5_1
|
|
C[C@@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−5.3
± 0.1
|
531 |
EDJ-MED-c8e7a002-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 |
−5.33
± 0.10
|
532 |
SAD-SAT-1b030f84-3_1
|
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N |
−5.3
± 0.1
|
533 |
JOH-UNI-abfda500-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)[O-] |
−5.31
± 0.09
|
534 |
BAR-COM-ebf5acce-15_1
|
|
Cc1ccncc1N(C[C@H](C[NH3+])O)C(=O)Cc2cccc(c2)Cl |
−5.3
± 0.2
|
535 |
ALP-UNI-44c99a80-1_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl |
−5.3
± 0.1
|
536 |
MIC-UNK-5a93dd5f-7_8
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.3
± 0.2
|
537 |
RUB-POS-1325a9ea-23_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.3
± 0.1
|
538 |
JOH-UNI-a38a7bdd-5_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F |
−5.3
± 0.2
|
539 |
NAU-LAT-4ce8bf23-2_1
|
|
c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl |
−5.2
± 0.2
|
540 |
EDJ-MED-ee07cf00-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−5.24
± 0.09
|
541 |
VLA-UCB-05e51b3f-2_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.2
± 0.2
|
542 |
MAT-POS-0bc33984-1_2
|
|
C[C@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl |
−5.22
± 0.08
|
543 |
JOH-UNI-ee5ed7c8-4_1
|
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.2
± 0.1
|
544 |
ALP-POS-90e38439-1_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.2
± 0.1
|
545 |
MAK-UNK-f203cb68-11_2
|
|
Cc1ccnc(c1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−5.2
± 0.2
|
546 |
AGN-NEW-c7b24fe3-1_1
|
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−5.2
± 0.1
|
547 |
BAR-COM-ebf5acce-13_1
|
|
Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl |
−5.2
± 0.1
|
548 |
MAK-UNK-f203cb68-13_1
|
|
Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−5.2
± 0.1
|
549 |
NAU-LAT-a5c7d7cb-13_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.2
± 0.1
|
550 |
NAU-LAT-a5c7d7cb-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.2
± 0.2
|
551 |
MIC-UNK-8373f97b-5_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@@H]3NC2=O |
−5.2
± 0.1
|
552 |
DAR-DIA-076fb6ea-7_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C |
−5.2
± 0.1
|
553 |
MIC-UNK-8373f97b-4_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3NC2=O |
−5.2
± 0.1
|
554 |
JOH-UNI-a38a7bdd-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4F |
−5.1
± 0.2
|
555 |
NAU-LAT-e1818702-9_1
|
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl |
−5.1
± 0.1
|
556 |
EDJ-MED-c8e7a002-5_1
|
|
Cc1cc(nc2c1c(n[nH]2)NC(=O)Cc3cccc(c3)Cl)C(F)(F)F |
−5.1
± 0.1
|
557 |
DAR-DIA-076fb6ea-1_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.1
± 0.1
|
558 |
BAR-COM-ebf5acce-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O |
−5.1
± 0.1
|
559 |
JIN-POS-6dc588a4-8_1
|
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl |
−5.08
± 0.08
|
560 |
MAK-UNK-c749d764-6_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.1
± 0.2
|
561 |
JIN-POS-6dc588a4-19_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−5.07
± 0.09
|
562 |
EDJ-MED-ee07cf00-7_2
|
|
Cc1c(c(=O)ccn1CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] |
−5.0
± 0.2
|
563 |
MAK-UNK-ffc90da7-7_4
|
|
CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−5.0
± 0.3
|
564 |
JOH-UNI-3fc3434e-11_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F |
−5.0
± 0.1
|
565 |
EDJ-MED-6e43a462-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2CCCC3 |
−5.0
± 0.1
|
566 |
MAK-UNK-f203cb68-21_2
|
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@H](C)c3cccc(c3)Cl)C |
−5.0
± 0.1
|
567 |
BAR-COM-ebf5acce-4_1
|
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl |
−5.0
± 0.1
|
568 |
NAU-LAT-a5c7d7cb-14_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.0
± 0.2
|
569 |
VLA-UCB-1dbca3b4-1_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.9
± 0.1
|
570 |
MIC-UNK-8373f97b-4_6
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O |
−4.9
± 0.2
|
571 |
JOH-UNI-ee5ed7c8-13_1
|
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.9
± 0.2
|
572 |
EDJ-MED-ee07cf00-1_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.91
± 0.09
|
573 |
MAT-POS-0bc33984-2_2
|
|
C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl |
−4.9
± 0.1
|
574 |
ADA-UNI-f8e79267-8_2
|
|
CS(=O)(=O)NCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−4.9
± 0.2
|
575 |
MAT-POS-a13804f0-1_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.86
± 0.09
|
576 |
RUB-POS-1325a9ea-23_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
577 |
MIC-UNK-4c7b8ba7-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCNC2=O |
−4.8
± 0.1
|
578 |
NAU-LAT-a5c7d7cb-13_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
579 |
MAT-POS-0bc33984-1_1
|
|
C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl |
−4.82
± 0.07
|
580 |
DAR-DIA-56cf811e-3_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N |
−4.8
± 0.2
|
581 |
MAK-UNK-f203cb68-2_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C |
−4.8
± 0.2
|
582 |
JOH-UNI-a38a7bdd-9_4
|
|
Cc1ccncc1N(C[C@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
583 |
JOH-UNI-6fede743-4_1
|
|
c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl |
−4.77
± 0.09
|
584 |
JOH-UNI-6fede743-3_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
585 |
MIC-UNK-5a93dd5f-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 |
−4.8
± 0.3
|
586 |
ALP-POS-90e38439-1_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
587 |
MAT-POS-a13804f0-1_2
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.74
± 0.08
|
588 |
RUB-POS-1325a9ea-7_2
|
|
c1ccc2c(c1)CNC(=O)[C@H]2NC(=O)Cc3cccc(c3)Cl |
−4.7
± 0.1
|
589 |
VLA-UCB-00f2c2b3-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 |
−4.73
± 0.07
|
590 |
MIC-UNK-4c7b8ba7-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCNC2=O |
−4.7
± 0.1
|
591 |
EDJ-MED-c8e7a002-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 |
−4.72
± 0.08
|
592 |
JOH-UNI-a38a7bdd-6_2
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4C(F)(F)F |
−4.7
± 0.2
|
593 |
ALP-UNI-44c99a80-4_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl |
−4.7
± 0.2
|
594 |
BAR-COM-ebf5acce-3_1
|
|
CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O |
−4.7
± 0.2
|
595 |
DAR-DIA-56cf811e-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C |
−4.7
± 0.1
|
596 |
JAG-UCB-a3ef7265-5_1
|
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl |
−4.70
± 0.09
|
597 |
JOH-UNI-a38a7bdd-6_4
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4C(F)(F)F |
−4.7
± 0.2
|
598 |
MAT-POS-0bc33984-1_4
|
|
C[C@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl |
−4.68
± 0.08
|
599 |
EDJ-MED-50fe53e8-3_1
|
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−4.67
± 0.09
|
600 |
EDJ-MED-c8e7a002-15_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 |
−4.6
± 0.1
|