| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
VLA-UCB-05e51b3f-3_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C[NH+]3CCN(CC3)C(=O)C |
−6.1
± 0.3
|
| 402 |
VLA-UCB-05e51b3f-2_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−6.1
± 0.2
|
| 403 |
JAN-GHE-f4ca5a00-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 |
−6.1
± 0.1
|
| 404 |
EDJ-MED-976da9a6-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 |
−6.03
± 0.08
|
| 405 |
MAT-POS-bb423b95-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.0
± 0.1
|
| 406 |
ALP-POS-3b848b35-3_1
|
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.03
± 0.10
|
| 407 |
DAR-DIA-56cf811e-3_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N |
−6.0
± 0.2
|
| 408 |
RUB-POS-1325a9ea-21_2
|
|
c1ccc2c(c1)CS(=O)(=O)C[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 409 |
EDJ-MED-ee07cf00-6_2
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.00
± 0.09
|
| 410 |
RAL-THA-2d450e86-22_1
|
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.00
± 0.07
|
| 411 |
EDJ-MED-49816e9b-5_1
|
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl |
−6.0
± 0.1
|
| 412 |
EDJ-MED-976da9a6-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 |
−5.99
± 0.06
|
| 413 |
RUB-POS-1325a9ea-6_2
|
|
c1ccc2c(c1)C[NH2+]C[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 414 |
JOH-UNI-6fede743-3_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−5.99
± 0.09
|
| 415 |
PET-UNK-f92d7c0c-3_1
|
|
CN([C@H]1CCOC1)C(=O)Cc2cccc(c2)Cl |
−6.0
± 0.1
|
| 416 |
JAN-GHE-83b26c96-3_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
−6.0
± 0.1
|
| 417 |
MAK-UNK-c749d764-6_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.0
± 0.2
|
| 418 |
RUB-POS-1325a9ea-7_1
|
|
c1ccc2c(c1)CNC(=O)[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 419 |
JOH-UNI-ee5ed7c8-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−6.0
± 0.1
|
| 420 |
EDJ-MED-c8e7a002-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 |
−5.96
± 0.08
|
| 421 |
MAK-UNK-f203cb68-21_1
|
|
Cc1ccncc1NC(=O)c2cc(c(cn2)NC(=O)[C@@H](C)c3cccc(c3)Cl)C |
−6.0
± 0.1
|
| 422 |
MIC-UNK-8373f97b-2_1
|
|
c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 423 |
EDG-MED-0da5ad92-12_1
|
|
Cc1cc(cnc1)NC(=O)Cc2cccc(c2)Cl |
−5.95
± 0.09
|
| 424 |
PET-UNK-8df914d1-4_1
|
|
Cn1cncc1NC(=O)Cc2cccc(c2)Cl |
−5.95
± 0.07
|
| 425 |
NAU-LAT-a5c7d7cb-14_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 426 |
JAN-GHE-5a013bed-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2n[n-]nn2 |
−5.93
± 0.08
|
| 427 |
RUB-POS-1325a9ea-19_1
|
|
CC(C)(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl |
−5.93
± 0.07
|
| 428 |
EDJ-MED-c8e7a002-4_1
|
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl |
−5.93
± 0.07
|
| 429 |
JIN-POS-6dc588a4-6_1
|
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−5.92
± 0.07
|
| 430 |
MIC-UNK-8373f97b-5_5
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@H]3NC2=O |
−5.9
± 0.2
|
| 431 |
ALP-POS-90e38439-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−5.9
± 0.1
|
| 432 |
ADA-UNI-f8e79267-8_1
|
|
CS(=O)(=O)NCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−5.9
± 0.2
|
| 433 |
MAK-UNK-ffc90da7-5_2
|
|
C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−5.9
± 0.1
|
| 434 |
JOH-UNI-ee5ed7c8-4_1
|
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.8
± 0.1
|
| 435 |
MIC-UNK-5a93dd5f-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4CCC(CC4)[NH+]5CCCCC5 |
−5.8
± 0.3
|
| 436 |
JAN-GHE-83b26c96-22_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.83
± 0.07
|
| 437 |
NAU-LAT-a5c7d7cb-2_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.2
|
| 438 |
MAK-UNK-f203cb68-20_2
|
|
Cc1ccncc1NC(=O)c2c(c(ccn2)C)NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.8
± 0.1
|
| 439 |
EDJ-MED-cf4b0d25-4_1
|
|
CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.80
± 0.07
|
| 440 |
EDJ-MED-ee07cf00-16_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl |
−5.79
± 0.09
|
| 441 |
EDJ-MED-6e43a462-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)N |
−5.8
± 0.1
|
| 442 |
ALP-POS-90e38439-2_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.8
± 0.1
|
| 443 |
DAR-DIA-56cf811e-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F |
−5.8
± 0.2
|
| 444 |
RUB-POS-1325a9ea-15_1
|
|
Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl |
−5.77
± 0.09
|
| 445 |
JAN-GHE-83b26c96-2_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C |
−5.8
± 0.1
|
| 446 |
BRU-CON-67e07230-1_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 |
−5.8
± 0.1
|
| 447 |
NAU-LAT-a5c7d7cb-3_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.7
± 0.2
|
| 448 |
MAK-UNK-6ca90168-24_1
|
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl |
−5.7
± 0.1
|
| 449 |
JAN-GHE-83b26c96-10_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+](C)C |
−5.7
± 0.1
|
| 450 |
MAT-POS-bb423b95-6_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−5.72
± 0.09
|
| 451 |
JOH-UNI-a38a7bdd-6_4
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4C(F)(F)F |
−5.7
± 0.2
|
| 452 |
RUB-POS-1325a9ea-21_1
|
|
c1ccc2c(c1)CS(=O)(=O)C[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.2
|
| 453 |
JOH-UNI-a38a7bdd-8_2
|
|
Cc1ccncc1N(C[C@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 454 |
ADA-UNI-f8e79267-8_2
|
|
CS(=O)(=O)NCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−5.7
± 0.2
|
| 455 |
ADA-UCB-6c2cb422-8_1
|
|
COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−5.7
± 0.2
|
| 456 |
ALP-POS-90e38439-1_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 457 |
MAK-UNK-f203cb68-14_1
|
|
Cc1ccncc1NC(=O)c2c(cccc2Cl)[C@@H](C)C(=O)Nc3cnccc3C |
−5.7
± 0.2
|
| 458 |
ALP-POS-0c2c77e1-1_1
|
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl |
−5.70
± 0.08
|
| 459 |
JAG-UCB-a3ef7265-4_1
|
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2F)Cl |
−5.7
± 0.1
|
| 460 |
EDG-MED-0da5ad92-13_1
|
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl |
−5.68
± 0.09
|
| 461 |
BEN-DND-1e24cf73-3_1
|
|
Cc1[nH+]cc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 462 |
EDJ-MED-ee07cf00-4_3
|
|
C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−5.65
± 0.08
|
| 463 |
JAG-UCB-a3ef7265-15_1
|
|
Cc1nnc(n1C)NC(=O)Cc2cccc(c2)Cl |
−5.7
± 0.1
|
| 464 |
MIC-UNK-42806bd5-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O |
−5.6
± 0.1
|
| 465 |
MIC-UNK-8373f97b-4_6
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCCC[C@H]3NC2=O |
−5.6
± 0.2
|
| 466 |
NAU-LAT-4ce8bf23-2_1
|
|
c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.2
|
| 467 |
PET-UNK-8df914d1-2_1
|
|
c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl |
−5.59
± 0.08
|
| 468 |
MIC-UNK-08cd9c58-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−5.58
± 0.06
|
| 469 |
JOH-UNI-a38a7bdd-3_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F |
−5.6
± 0.1
|
| 470 |
MIC-UNK-8373f97b-4_3
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@@H]3NC2=O |
−5.6
± 0.1
|
| 471 |
MIC-UNK-5a93dd5f-3_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−5.5
± 0.2
|
| 472 |
EDJ-MED-c8e7a002-15_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(ccnc3Br)[nH]n2 |
−5.5
± 0.1
|
| 473 |
MAK-UNK-f203cb68-22_1
|
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@@H](C)c3cccc(c3)Cl |
−5.5
± 0.1
|
| 474 |
MIC-UNK-8373f97b-4_5
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@H]3NC2=O |
−5.5
± 0.1
|
| 475 |
EDG-MED-0da5ad92-10_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.51
± 0.09
|
| 476 |
RUB-POS-1325a9ea-16_2
|
|
c1ccc2c(c1)[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 477 |
ROB-UNI-daaf9793-4_2
|
|
c1ccc2c(c1)C[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 478 |
MAT-POS-f7918075-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−5.48
± 0.08
|
| 479 |
PET-UNK-e8c7a26f-2_1
|
|
C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl |
−5.5
± 0.1
|
| 480 |
MIC-UNK-8373f97b-5_6
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@H]3NC2=O |
−5.5
± 0.2
|
| 481 |
BAR-COM-ebf5acce-13_1
|
|
Cc1ccncc1N(CC2(COC2)C#N)C(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 482 |
DAR-DIA-076fb6ea-8_1
|
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.4
± 0.1
|
| 483 |
DAR-DIA-076fb6ea-1_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.4
± 0.1
|
| 484 |
NAU-LAT-a5c7d7cb-3_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+]3CCN(CC3)C(=O)C |
−5.4
± 0.2
|
| 485 |
JOH-UNI-a38a7bdd-9_1
|
|
Cc1ccncc1N(C[C@@H]2C[C@@H]2F)C(=O)Cc3cccc(c3)Cl |
−5.4
± 0.1
|
| 486 |
JOH-UNI-ee5ed7c8-11_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F |
−5.4
± 0.1
|
| 487 |
JOH-UNI-a38a7bdd-5_4
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@H]4F |
−5.4
± 0.2
|
| 488 |
MIC-UNK-8373f97b-5_7
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@H]3NC2=O |
−5.4
± 0.1
|
| 489 |
EDJ-MED-ee07cf00-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−5.40
± 0.09
|
| 490 |
PET-UNK-12d8d43f-1_1
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl |
−5.40
± 0.10
|
| 491 |
BEN-DND-1e24cf73-5_1
|
|
c1ccc(c(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl)F |
−5.4
± 0.1
|
| 492 |
DAR-DIA-56cf811e-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C |
−5.4
± 0.1
|
| 493 |
VLA-UCB-05e51b3f-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−5.4
± 0.2
|
| 494 |
MAT-POS-0bc33984-2_2
|
|
C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl |
−5.4
± 0.1
|
| 495 |
EDJ-MED-c8e7a002-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3n[nH]c(=O)n3cnc2Cl |
−5.4
± 0.1
|
| 496 |
DAR-DIA-076fb6ea-7_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C |
−5.4
± 0.1
|
| 497 |
EDJ-MED-cf4b0d25-4_2
|
|
CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.36
± 0.07
|
| 498 |
EDJ-MED-c8e7a002-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)[nH]n2 |
−5.36
± 0.09
|
| 499 |
JOH-UNI-a38a7bdd-8_1
|
|
Cc1ccncc1N(C[C@@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.3
± 0.1
|
| 500 |
MAK-UNK-f203cb68-4_2
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.3
± 0.2
|