| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
JIN-POS-6dc588a4-9_1
|
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.24
± 0.06
|
| 402 |
EDJ-MED-c8e7a002-6_1
|
|
Cc1c2c([nH]nc2n(n1)C)NC(=O)Cc3cccc(c3)Cl |
−6.24
± 0.10
|
| 403 |
RUB-POS-1325a9ea-16_2
|
|
c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 404 |
DAR-DIA-076fb6ea-12_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C[NH+]4CCCCC4 |
−6.2
± 0.3
|
| 405 |
NIR-THE-590dedc7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.2
|
| 406 |
EDJ-MED-6e43a462-12_1
|
|
CNc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 407 |
JIN-POS-6dc588a4-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−6.20
± 0.09
|
| 408 |
EDJ-MED-00c1612e-1_1
|
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.18
± 0.07
|
| 409 |
JOH-UNI-ee5ed7c8-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−6.2
± 0.2
|
| 410 |
MIC-UNK-5a93dd5f-9_5
|
|
CN(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.2
|
| 411 |
JOH-UNI-ee5ed7c8-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 412 |
MIC-UNK-66895286-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 |
−6.2
± 0.1
|
| 413 |
MIC-UNK-fc94cdb5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2=O |
−6.2
± 0.1
|
| 414 |
RUB-POS-1325a9ea-16_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 415 |
MIC-UNK-5a93dd5f-9_7
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.2
|
| 416 |
PET-UNK-158bee2a-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−6.15
± 0.08
|
| 417 |
MAK-UNK-f203cb68-14_1
|
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@@H](C)C(=O)Nc3cnccc3C |
−6.1
± 0.2
|
| 418 |
MIC-UNK-5a93dd5f-12_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−6.1
± 0.2
|
| 419 |
MAK-UNK-ffc90da7-9_8
|
|
C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.1
± 0.1
|
| 420 |
DAR-DIA-076fb6ea-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC |
−6.1
± 0.1
|
| 421 |
EDJ-MED-6e43a462-1_1
|
|
COc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 422 |
JIN-POS-6dc588a4-20_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]cc3c2NCCC3 |
−6.13
± 0.08
|
| 423 |
EDG-MED-0da5ad92-17_1
|
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N |
−6.12
± 0.10
|
| 424 |
JIN-POS-6dc588a4-3_1
|
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.12
± 0.07
|
| 425 |
PET-UNK-5ecb6237-1_1
|
|
c1ccc2c(c1)cncc2N(C#N)C(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 426 |
JIN-POS-6dc588a4-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 |
−6.10
± 0.08
|
| 427 |
RUB-POS-1325a9ea-6_2
|
|
c1ccc2c(c1)C[NH2+]C[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.2
|
| 428 |
EDJ-MED-49816e9b-5_1
|
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl |
−6.1
± 0.1
|
| 429 |
TRY-UNI-9f475305-8_1
|
|
Cc1cc(no1)CN(C(=O)[C@@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 |
−6.1
± 0.1
|
| 430 |
EDG-MED-0da5ad92-21_1
|
|
Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl |
−6.08
± 0.10
|
| 431 |
JOH-UNI-3fc3434e-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−6.08
± 0.08
|
| 432 |
JOH-UNI-3fc3434e-4_1
|
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.07
± 0.10
|
| 433 |
PET-UNK-f92d7c0c-3_1
|
|
CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl |
−6.0
± 0.1
|
| 434 |
MAT-POS-bb423b95-5_1
|
|
CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.04
± 0.07
|
| 435 |
RUB-POS-1325a9ea-18_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F |
−6.04
± 0.08
|
| 436 |
EDJ-MED-cf4b0d25-4_1
|
|
CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.04
± 0.07
|
| 437 |
MAK-UNK-f203cb68-1_2
|
|
Cc1ccncc1NC(=O)[C@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl |
−6.0
± 0.2
|
| 438 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 439 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.0
± 0.2
|
| 440 |
RUB-POS-1325a9ea-22_1
|
|
c1ccc2c(c1)C(=[NH+]C2=O)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 441 |
EDJ-MED-976da9a6-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 |
−6.02
± 0.07
|
| 442 |
JIN-POS-6dc588a4-15_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 |
−6.01
± 0.09
|
| 443 |
ALP-POS-8b8a49e1-6_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.01
± 0.07
|
| 444 |
MAK-UNK-f203cb68-4_1
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@@H](C)c3cccc(c3)Cl |
−6.0
± 0.2
|
| 445 |
EDJ-MED-ee07cf00-4_4
|
|
C[C@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−6.00
± 0.08
|
| 446 |
EDJ-MED-ee07cf00-4_3
|
|
C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−6.00
± 0.08
|
| 447 |
RIT-UNK-fa3975ff-1_1
|
|
COc1ccnc(c1)NC(=O)[C@@H](C#N)c2cccc(c2)Cl |
−6.0
± 0.1
|
| 448 |
ROB-UNI-daaf9793-4_2
|
|
c1ccc2c(c1)C[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 449 |
JIN-POS-6dc588a4-6_1
|
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−5.99
± 0.07
|
| 450 |
ADA-UCB-6c2cb422-8_1
|
|
COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−6.0
± 0.2
|
| 451 |
EDG-MED-0da5ad92-12_1
|
|
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl |
−5.97
± 0.08
|
| 452 |
EDG-MED-0da5ad92-13_1
|
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl |
−5.97
± 0.09
|
| 453 |
MIC-UNK-42806bd5-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O |
−6.0
± 0.1
|
| 454 |
EDJ-MED-ee07cf00-4_1
|
|
C[C@@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−5.96
± 0.08
|
| 455 |
RUB-POS-1325a9ea-21_2
|
|
c1ccc2c(c1)CS(=O)(=O)C[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 456 |
MAK-UNK-ffc90da7-1_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.0
± 0.2
|
| 457 |
MIC-UNK-5a93dd5f-4_2
|
|
CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.2
|
| 458 |
VLA-UCB-05e51b3f-2_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.9
± 0.2
|
| 459 |
MIC-UNK-8373f97b-4_5
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@H]3NC2=O |
−5.9
± 0.1
|
| 460 |
JAG-UCB-a3ef7265-15_1
|
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl |
−5.9
± 0.1
|
| 461 |
PET-UNK-e8c7a26f-2_1
|
|
C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl |
−5.9
± 0.1
|
| 462 |
MAT-POS-500ca5bf-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.9
± 0.1
|
| 463 |
NAU-LAT-a5c7d7cb-6_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 |
−5.9
± 0.2
|
| 464 |
JOH-UNI-a38a7bdd-3_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F |
−5.9
± 0.1
|
| 465 |
DAR-DIA-56cf811e-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F |
−5.9
± 0.1
|
| 466 |
DAR-DIA-076fb6ea-3_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 467 |
JAN-GHE-83b26c96-3_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
−5.91
± 0.09
|
| 468 |
EDJ-MED-976da9a6-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 |
−5.91
± 0.05
|
| 469 |
MAK-UNK-6ca90168-24_1
|
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl |
−5.90
± 0.09
|
| 470 |
MAT-POS-0bc33984-2_1
|
|
C[C@@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl |
−5.9
± 0.1
|
| 471 |
ALP-POS-90e38439-2_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.9
± 0.1
|
| 472 |
DAR-DIA-076fb6ea-8_1
|
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 473 |
ALP-POS-95b75b4d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N |
−5.9
± 0.1
|
| 474 |
JOH-UNI-a38a7bdd-2_1
|
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.9
± 0.1
|
| 475 |
BEN-DND-1e24cf73-1_1
|
|
c1ccc(cc1)n2cncc2NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.1
|
| 476 |
EDJ-MED-c8e7a002-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3n[nH]c(=O)n3cnc2Cl |
−5.8
± 0.1
|
| 477 |
MIC-UNK-5a93dd5f-9_6
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.2
|
| 478 |
MIC-UNK-6ab519a7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.2
|
| 479 |
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 |
−5.80
± 0.09
|
| 480 |
MAT-POS-bb423b95-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.80
± 0.08
|
| 481 |
JAN-GHE-83b26c96-22_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.79
± 0.07
|
| 482 |
ALP-POS-0c2c77e1-1_1
|
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl |
−5.79
± 0.07
|
| 483 |
NAU-LAT-a5c7d7cb-3_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.8
± 0.2
|
| 484 |
EDG-MED-0da5ad92-16_1
|
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl |
−5.78
± 0.09
|
| 485 |
JAG-UCB-a3ef7265-8_1
|
|
Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl |
−5.8
± 0.1
|
| 486 |
EDJ-MED-7bb79bc5-1_1
|
|
COc1c(c2n[nH]c(=O)n2cn1)NC(=O)Cc3cccc(c3)Cl |
−5.8
± 0.1
|
| 487 |
RUB-POS-1325a9ea-19_1
|
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl |
−5.76
± 0.07
|
| 488 |
ALP-POS-90e38439-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O |
−5.8
± 0.1
|
| 489 |
PET-UNK-e274cad4-6_1
|
|
Cn1ccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.75
± 0.08
|
| 490 |
EDG-MED-0da5ad92-10_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.75
± 0.09
|
| 491 |
MIC-UNK-8373f97b-5_3
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@@H]3NC2=O |
−5.7
± 0.1
|
| 492 |
JAN-GHE-5a013bed-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2n[n-]nn2 |
−5.73
± 0.08
|
| 493 |
BAR-COM-ebf5acce-10_1
|
|
Cc1ccncc1N(CC[C@H](CO)[NH3+])C(=O)Cc2cccc(c2)Cl |
−5.7
± 0.2
|
| 494 |
JOH-UNI-a38a7bdd-6_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4C(F)(F)F |
−5.7
± 0.2
|
| 495 |
RUB-POS-1325a9ea-15_1
|
|
Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl |
−5.71
± 0.08
|
| 496 |
JOH-UNI-a38a7bdd-5_4
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F |
−5.7
± 0.2
|
| 497 |
DAR-DIA-076fb6ea-9_2
|
|
c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−5.7
± 0.2
|
| 498 |
MIC-UNK-5a93dd5f-8_2
|
|
C[NH+](C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.7
± 0.3
|
| 499 |
NAU-LAT-e1818702-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 |
−5.6
± 0.1
|
| 500 |
VLA-UCB-05e51b3f-16_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.1
|