| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 501 |
DAR-DIA-076fb6ea-9_1
|
|
c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−5.3
± 0.1
|
| 502 |
BAR-COM-ebf5acce-15_1
|
|
Cc1ccncc1N(C[C@H](C[NH3+])O)C(=O)Cc2cccc(c2)Cl |
−5.3
± 0.3
|
| 503 |
BEN-DND-1e24cf73-1_1
|
|
c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl |
−5.3
± 0.1
|
| 504 |
MAT-POS-500ca5bf-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.3
± 0.1
|
| 505 |
JOH-UNI-6fede743-2_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F |
−5.3
± 0.1
|
| 506 |
MIC-UNK-8373f97b-4_7
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@H]3NC2=O |
−5.3
± 0.2
|
| 507 |
JIN-POS-6dc588a4-8_1
|
|
c1ccc2c(c1)c(no2)NC(=O)Cc3cccc(c3)Cl |
−5.28
± 0.08
|
| 508 |
PET-UNK-f4e47ebd-1_1
|
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−5.27
± 0.08
|
| 509 |
RUB-POS-1325a9ea-23_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.3
± 0.1
|
| 510 |
DAR-DIA-076fb6ea-13_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+](C)C |
−5.2
± 0.2
|
| 511 |
MAK-UNK-ffc90da7-7_3
|
|
CC(C)OC[C@@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−5.2
± 0.3
|
| 512 |
MIC-UNK-d36ab305-4_1
|
|
CN(C)c1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.2
± 0.1
|
| 513 |
MIC-UNK-42806bd5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.2
± 0.1
|
| 514 |
MAK-UNK-f203cb68-13_1
|
|
Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−5.2
± 0.1
|
| 515 |
MAT-POS-0bc33984-1_1
|
|
C[C@@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl |
−5.18
± 0.07
|
| 516 |
MAK-UNK-f203cb68-22_2
|
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.2
± 0.1
|
| 517 |
DAR-DIA-56cf811e-6_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(F)(F)F |
−5.2
± 0.2
|
| 518 |
RUB-POS-1325a9ea-23_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.2
± 0.1
|
| 519 |
JOH-UNI-a38a7bdd-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4F |
−5.2
± 0.2
|
| 520 |
PET-UNK-8df914d1-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn2C3CC3 |
−5.2
± 0.1
|
| 521 |
MAK-UNK-f203cb68-5_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl |
−5.1
± 0.3
|
| 522 |
JOH-UNI-3fc3434e-11_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F |
−5.1
± 0.1
|
| 523 |
JOH-UNI-a38a7bdd-5_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F |
−5.1
± 0.2
|
| 524 |
PET-UNK-8df914d1-1_1
|
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−5.09
± 0.09
|
| 525 |
SAD-SAT-1b030f84-3_1
|
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N |
−5.1
± 0.1
|
| 526 |
VLA-UCB-05e51b3f-17_1
|
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.1
± 0.1
|
| 527 |
RUB-POS-1325a9ea-5_1
|
|
Cc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−5.08
± 0.07
|
| 528 |
ROB-UNI-daaf9793-2_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.1
± 0.1
|
| 529 |
PET-UNK-6c2be958-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−5.1
± 0.1
|
| 530 |
MAT-POS-0bc33984-1_3
|
|
C[C@@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl |
−5.07
± 0.08
|
| 531 |
MIC-UNK-5a93dd5f-6_2
|
|
CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.2
|
| 532 |
DAR-DIA-56cf811e-1_1
|
|
C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.1
± 0.1
|
| 533 |
BAR-COM-ebf5acce-5_1
|
|
Cc1ccncc1N(c2c(cn[nH]2)OC)C(=O)Cc3cccc(c3)Cl |
−5.0
± 0.1
|
| 534 |
VLA-UCB-1dbca3b4-1_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.0
± 0.1
|
| 535 |
EDJ-MED-cf4b0d25-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH2+]C[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−5.03
± 0.10
|
| 536 |
JOH-UNI-6fede743-4_1
|
|
c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl |
−5.02
± 0.09
|
| 537 |
BAR-COM-ebf5acce-4_1
|
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl |
−5.0
± 0.1
|
| 538 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.0
± 0.2
|
| 539 |
VLA-UCB-1dbca3b4-1_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.0
± 0.1
|
| 540 |
JAG-UCB-a3ef7265-5_1
|
|
Cc1c(cnn1C)NC(=O)Cc2cccc(c2F)Cl |
−4.96
± 0.10
|
| 541 |
MIC-UNK-5a93dd5f-9_8
|
|
CN(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.9
± 0.1
|
| 542 |
JOH-UNI-3fc3434e-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−4.94
± 0.08
|
| 543 |
MAK-UNK-f203cb68-13_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−4.9
± 0.1
|
| 544 |
NAU-LAT-e1818702-9_1
|
|
c1ccc(cc1)Cn2cnnc2NC(=O)Cc3cccc(c3)Cl |
−4.9
± 0.1
|
| 545 |
MIC-UNK-4c7b8ba7-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCNC2=O |
−4.91
± 0.10
|
| 546 |
JOH-UNI-abfda500-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)[O-] |
−4.89
± 0.10
|
| 547 |
DAR-DIA-076fb6ea-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC |
−4.9
± 0.1
|
| 548 |
DAR-DIA-076fb6ea-11_1
|
|
C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−4.9
± 0.2
|
| 549 |
EDJ-MED-ee07cf00-13_2
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.9
± 0.1
|
| 550 |
JOH-UNI-ee5ed7c8-10_1
|
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.8
± 0.2
|
| 551 |
JOH-UNI-a38a7bdd-6_2
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4C(F)(F)F |
−4.8
± 0.2
|
| 552 |
BAR-COM-ebf5acce-8_1
|
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl |
−4.8
± 0.2
|
| 553 |
ALP-POS-90e38439-1_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.1
|
| 554 |
EDJ-MED-6e43a462-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2CCCC3 |
−4.8
± 0.1
|
| 555 |
MAT-POS-0bc33984-1_2
|
|
C[C@H]1CCNC(=O)[C@@H]1NC(=O)Cc2cccc(c2)Cl |
−4.82
± 0.08
|
| 556 |
MAK-UNK-f203cb68-2_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C |
−4.8
± 0.2
|
| 557 |
RUB-POS-1325a9ea-6_1
|
|
c1ccc2c(c1)C[NH2+]C[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−4.8
± 0.2
|
| 558 |
DAR-DIA-076fb6ea-9_2
|
|
c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−4.8
± 0.2
|
| 559 |
JOH-UNI-ee5ed7c8-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−4.80
± 0.09
|
| 560 |
ALP-UNI-44c99a80-1_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl |
−4.8
± 0.1
|
| 561 |
AGN-NEW-c7b24fe3-1_1
|
|
C=Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−4.8
± 0.1
|
| 562 |
MIC-UNK-8373f97b-5_8
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@H]3NC2=O |
−4.8
± 0.1
|
| 563 |
JOH-UNI-a38a7bdd-7_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)[C@@H]3C[C@@H]3C(F)(F)F |
−4.7
± 0.2
|
| 564 |
VLA-UCB-00f2c2b3-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 |
−4.73
± 0.07
|
| 565 |
MAT-POS-0bc33984-1_4
|
|
C[C@H]1CCNC(=O)[C@H]1NC(=O)Cc2cccc(c2)Cl |
−4.72
± 0.08
|
| 566 |
DAR-DIA-076fb6ea-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C |
−4.7
± 0.1
|
| 567 |
JOH-UNI-3fc3434e-13_1
|
|
CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.7
± 0.1
|
| 568 |
JOH-UNI-a38a7bdd-6_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4C(F)(F)F |
−4.7
± 0.2
|
| 569 |
MAT-POS-1e5f28a7-1_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)C(=O)OC |
−4.65
± 0.07
|
| 570 |
BAR-COM-ebf5acce-1_1
|
|
Cc1ccncc1N(CC2(CC2)O)C(=O)Cc3cccc(c3)Cl |
−4.6
± 0.1
|
| 571 |
MAK-UNK-ffc90da7-5_1
|
|
C[C@@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−4.6
± 0.1
|
| 572 |
JOH-UNI-3fc3434e-10_1
|
|
CN(c1c2ccccc2cnc1CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.6
± 0.2
|
| 573 |
BAR-COM-ebf5acce-12_1
|
|
Cc1ccncc1N(CNc2ccon2)C(=O)Cc3cccc(c3)Cl |
−4.6
± 0.1
|
| 574 |
MIC-UNK-8373f97b-4_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@@H]3NC2=O |
−4.6
± 0.1
|
| 575 |
EDJ-MED-49816e9b-3_1
|
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C |
−4.57
± 0.10
|
| 576 |
ALP-POS-8b8a49e1-6_2
|
|
c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−4.56
± 0.08
|
| 577 |
RUB-POS-1325a9ea-7_2
|
|
c1ccc2c(c1)CNC(=O)[C@H]2NC(=O)Cc3cccc(c3)Cl |
−4.5
± 0.1
|
| 578 |
TRY-UNI-714a760b-18_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−4.50
± 0.07
|
| 579 |
EDJ-MED-ee07cf00-1_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.46
± 0.08
|
| 580 |
MAT-POS-a13804f0-1_2
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.46
± 0.09
|
| 581 |
EDJ-MED-6e43a462-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2nccc3 |
−4.4
± 0.1
|
| 582 |
JAN-GHE-83b26c96-16_1
|
|
CCCN(c1cccnc1)C(=O)Cc2cccc(c2)Cl |
−4.4
± 0.1
|
| 583 |
BAR-COM-ebf5acce-9_1
|
|
Cc1ccncc1N(C[C@@]2(C[C@@]2(C)[NH3+])C)C(=O)Cc3cccc(c3)Cl |
−4.4
± 0.1
|
| 584 |
BAR-COM-ebf5acce-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O |
−4.4
± 0.1
|
| 585 |
EDJ-MED-ee07cf00-4_1
|
|
C[C@@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−4.34
± 0.08
|
| 586 |
MIC-UNK-5a93dd5f-3_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−4.3
± 0.2
|
| 587 |
NAU-LAT-a5c7d7cb-13_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.3
± 0.1
|
| 588 |
EDJ-MED-ee07cf00-4_2
|
|
C[C@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−4.31
± 0.08
|
| 589 |
JOH-UNI-3fc3434e-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−4.3
± 0.1
|
| 590 |
BAR-COM-ebf5acce-6_1
|
|
Cc1ccncc1N(C[C@@H](C(C)(C)O)[NH3+])C(=O)Cc2cccc(c2)Cl |
−4.2
± 0.2
|
| 591 |
BAR-COM-ebf5acce-10_1
|
|
Cc1ccncc1N(CC[C@H](CO)[NH3+])C(=O)Cc2cccc(c2)Cl |
−4.1
± 0.2
|
| 592 |
DAR-DIA-076fb6ea-16_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S |
−4.1
± 0.1
|
| 593 |
JAN-GHE-d851b096-1_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)NC(=O)C=C |
−4.1
± 0.1
|
| 594 |
MAK-UNK-f203cb68-2_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cc3ccncc3NC(=O)C |
−4.1
± 0.2
|
| 595 |
NAU-LAT-a5c7d7cb-13_2
|
|
c1ccc2c(c1)[C@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−4.1
± 0.1
|
| 596 |
JOH-UNI-a38a7bdd-4_1
|
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl |
−4.1
± 0.1
|
| 597 |
MAT-POS-bb423b95-3_1
|
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl |
−4.0
± 0.1
|
| 598 |
BAR-COM-ebf5acce-3_1
|
|
CC[C@H](CN(c1cnccc1C)C(=O)Cc2cccc(c2)Cl)O |
−4.0
± 0.2
|
| 599 |
JOH-UNI-a38a7bdd-9_4
|
|
Cc1ccncc1N(C[C@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl |
−4.0
± 0.1
|
| 600 |
NAU-LAT-a5c7d7cb-11_1
|
|
Cn1c2ccccc2c(n1)NC(=O)Cc3cccc(c3)Cl |
−3.97
± 0.10
|