| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
ALP-UNI-3735e77e-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4Cl)Cl |
−8.80
± 0.10
|
| 402 |
RAL-THA-e002e396-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CS(=O)(=O)N5CC[NH2+]CC5 |
−8.8
± 0.2
|
| 403 |
EDJ-MED-92e193ae-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl |
−8.80
± 0.10
|
| 404 |
MIC-UNK-50cce87d-5_1
|
|
c1cc(cc(c1)Cl)[C@@H]2CCN(C2=O)c3cncc4c3c(ccc4)F |
−8.8
± 0.4
|
| 405 |
DAR-DIA-0d514e7d-32_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl |
−8.8
± 0.2
|
| 406 |
MIC-UNK-50cce87d-8_1
|
|
COc1cccc2c1c(cnc2)N3CC[C@@H](C3=O)c4cccc(c4)Cl |
−8.8
± 0.2
|
| 407 |
KAD-UNI-8a629cb0-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 |
−8.8
± 0.2
|
| 408 |
EDJ-MED-9e38fd34-6_1
|
|
C[C@@]1(c2cc(c(cc2NC1=O)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.3
|
| 409 |
DAR-DIA-6a508060-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)C5CC5 |
−8.8
± 0.3
|
| 410 |
MAK-UNK-c749d764-18_4
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−8.8
± 0.3
|
| 411 |
MAT-POS-4223bc15-41_2
|
|
Cn1cncc1C(=O)N2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−8.78
± 0.08
|
| 412 |
ED_-GRI-5b13fbe2-49_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H](C[NH3+])c5cn(nn5)CC6CC6 |
−8.8
± 0.4
|
| 413 |
ALP-UNI-3496895b-9_1
|
|
C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−8.8
± 0.3
|
| 414 |
MAK-UNK-ffc90da7-3_1
|
|
CC(C)OC[C@@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−8.8
± 0.3
|
| 415 |
LON-WEI-4d77710c-53_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@H+](C3)Cc4ccccc4F |
−8.8
± 0.2
|
| 416 |
DAR-DIA-0587064e-24_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCc5ccc(cc5Cl)F)Cl |
−8.8
± 0.2
|
| 417 |
EDG-MED-ba1ac7b9-14_1
|
|
C[N@@]1CCN(C[C@@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.8
± 0.4
|
| 418 |
MAT-POS-4223bc15-4_1
|
|
COCCS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.77
± 0.09
|
| 419 |
MAT-POS-3b92565d-9_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 |
−8.8
± 0.2
|
| 420 |
MAK-UNK-c749d764-24_4
|
|
CCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−8.8
± 0.2
|
| 421 |
EDJ-MED-d203f206-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@H]6CS(=O)(=O)C[C@]6(C5)C#N |
−8.8
± 0.4
|
| 422 |
MAT-POS-96f51285-1_1
|
|
COc1ccc2cncc(c2c1)NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC |
−8.75
± 0.09
|
| 423 |
DAR-DIA-23e5a6a0-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6(CC6)C[NH2+]5)Cl |
−8.8
± 0.6
|
| 424 |
MIC-UNK-9582b2c5-1_2
|
|
CC(=O)N1CC[C@H]2[C@@H](C1)CN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−8.7
± 0.3
|
| 425 |
LON-WEI-4d77710c-45_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N3CCN(CC3)C(=O)c4ccco4 |
−8.7
± 0.2
|
| 426 |
DAR-DIA-9e4459de-15_9
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−8.7
± 0.3
|
| 427 |
MAK-UNK-c749d764-12_7
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@H]3O)Cl |
−8.7
± 0.4
|
| 428 |
MIC-UNK-5a93dd5f-12_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−8.7
± 0.3
|
| 429 |
MIC-UNK-5a93dd5f-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−8.7
± 0.2
|
| 430 |
MAT-POS-3b92565d-2_1
|
|
COc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−8.7
± 0.2
|
| 431 |
DAR-DIA-5ff57136-2_1
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl |
−8.7
± 0.1
|
| 432 |
ED_-GRI-5b13fbe2-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](c5n[n-]nn5)[NH3+] |
−8.7
± 0.3
|
| 433 |
KAD-UNI-8a629cb0-33_1
|
|
CC[C@H](C[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.7
± 0.4
|
| 434 |
MAR-UCB-6ab2ec87-2_1
|
|
C[C@@H]1[C@H](c2cc(ccc2N1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.2
|
| 435 |
KAD-UNI-877d7bed-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC(=O)NC5(CCC5)C#N)Cl |
−8.7
± 0.2
|
| 436 |
MAT-POS-78e1d523-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCSc4c3cc(cc4)Cl |
−8.73
± 0.09
|
| 437 |
FRA-DIA-13af2da5-1_1
|
|
CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.2
|
| 438 |
DAR-DIA-23e5a6a0-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC6([NH2+]5)COC6)Cl |
−8.7
± 0.2
|
| 439 |
LON-WEI-5e7d1b3e-29_1
|
|
CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.7
± 0.3
|
| 440 |
MAK-UNK-919546f0-2_1
|
|
c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−8.7
± 0.5
|
| 441 |
MAK-UNK-8be7dca9-5_1
|
|
c1cc2c(cc1C[NH3+])cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.7
± 0.2
|
| 442 |
ALP-POS-02c6a514-32_1
|
|
CC(C)(C)c1ccc(cc1)N([C@@H](c2cncc3c2cccc3)C(=O)NCCc4cccc(c4)F)C(=O)c5ccco5 |
−8.72
± 0.10
|
| 443 |
MAT-POS-b5746674-108_4
|
|
Cc1ccc(cc1)C[N@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−8.7
± 0.2
|
| 444 |
EDJ-MED-d203f206-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ncon5 |
−8.7
± 0.5
|
| 445 |
DAR-DIA-0cde14eb-48_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)F |
−8.7
± 0.2
|
| 446 |
LAU-MED-88a3970a-13_1
|
|
COCCCc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−8.7
± 0.4
|
| 447 |
MIC-UNK-5a93dd5f-6_2
|
|
CC(=O)N(C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.4
|
| 448 |
MAK-UNK-8be7dca9-3_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4OC[C@H]3C[NH3+])Cl |
−8.7
± 0.2
|
| 449 |
DAR-DIA-0d514e7d-14_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5cccc(c5F)F |
−8.7
± 0.2
|
| 450 |
JAG-UCB-706446eb-5_1
|
|
COCCN([C@@H]1CCCOC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.7
± 0.3
|
| 451 |
ALP-POS-869ac754-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)Cl)Cl |
−8.70
± 0.10
|
| 452 |
NAU-LAT-0543f7f2-9_1
|
|
CC(=O)NCCOc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−8.7
± 0.3
|
| 453 |
DAR-DIA-5ff57136-1_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl |
−8.7
± 0.2
|
| 454 |
MAK-UNK-8be7dca9-3_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4OC[C@H]3C[NH3+])Cl |
−8.7
± 0.3
|
| 455 |
MAT-POS-96f51285-3_1
|
|
COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl |
−8.69
± 0.09
|
| 456 |
MIC-UNK-91acba05-2_1
|
|
CN1C[C@@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.3
|
| 457 |
DAR-DIA-9e4459de-15_8
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−8.7
± 0.2
|
| 458 |
MAK-UNK-c749d764-16_16
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)O |
−8.7
± 0.3
|
| 459 |
VLA-UCB-50c39ae8-6_1
|
|
c1ccc2c(c1)cncc2N(C(=O)CCl)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.7
± 0.3
|
| 460 |
MIC-UNK-91acba05-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(cc4)Cl |
−8.68
± 0.10
|
| 461 |
BAR-COM-0f94fc3d-47_1
|
|
Cc1ccc2c(c1)c(co2)CC(=O)Nc3cncc4c3cccc4 |
−8.7
± 0.2
|
| 462 |
MIC-UNK-5a93dd5f-3_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−8.7
± 0.3
|
| 463 |
VLA-UCB-50c39ae8-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl |
−8.7
± 0.2
|
| 464 |
BEN-BAS-c2bc0d80-6_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−8.67
± 0.09
|
| 465 |
EDJ-MED-009f762b-5_2
|
|
CN(C)C(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl |
−8.7
± 0.1
|
| 466 |
LON-WEI-4d77710c-30_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccccc4s3 |
−8.7
± 0.2
|
| 467 |
RAL-THA-1d44ff04-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C(=O)NO |
−8.7
± 0.5
|
| 468 |
DAR-DIA-0cde14eb-52_1
|
|
c1ccc2c(c1)cncc2NC(=O)Nc3cccc(c3)C4(CC4)F |
−8.7
± 0.2
|
| 469 |
ALP-UNI-dbbfd3db-4_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.7
± 0.1
|
| 470 |
LON-WEI-5e7d1b3e-6_1
|
|
CC(=O)c1cccc(c1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−8.7
± 0.3
|
| 471 |
ED_-GRI-5b13fbe2-58_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cc(nn5)[C@@H]6CCC[NH2+]6 |
−8.7
± 0.4
|
| 472 |
DAR-DIA-0cde14eb-53_1
|
|
c1ccc2c(c1)cncc2NC(=O)Nc3cccc(c3)C4(CC4)I |
−8.7
± 0.2
|
| 473 |
VLA-UCB-1dbca3b4-6_1
|
|
c1ccc2c(c1)cncc2n3c(cc(c3O)c4cccc(c4)Cl)O |
−8.7
± 0.4
|
| 474 |
MAK-UNK-ffc90da7-2_3
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@@H]3O)Cl |
−8.7
± 0.2
|
| 475 |
MAK-UNK-c749d764-5_8
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
−8.7
± 0.3
|
| 476 |
DAR-DIA-23e5a6a0-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)CC6)Cl |
−8.7
± 0.2
|
| 477 |
ALP-UNI-0676e700-25_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6nccn6c(=O)[nH]5 |
−8.6
± 0.4
|
| 478 |
ALP-POS-fe871b40-16_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(c(c4)Cl)Cl |
−8.65
± 0.09
|
| 479 |
MAT-POS-bbbbc21a-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3OCC4)Cl |
−8.65
± 0.08
|
| 480 |
MAK-UNK-ffc90da7-2_7
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@H]3O)Cl |
−8.6
± 0.2
|
| 481 |
NAU-LAT-a5c7d7cb-2_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.4
|
| 482 |
EDG-MED-ba1ac7b9-14_7
|
|
C[N@@]1CCN(C[C@H]1C#N)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.5
|
| 483 |
EDJ-MED-6d9ff7d0-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)[NH2+]CC[C@@H]5CCC(=O)N5 |
−8.6
± 0.1
|
| 484 |
MAR-TRE-04c86cea-39_1
|
|
COc1ccccc1n2cc(c3ccccc3c2=O)C(=O)Nc4ccc(nc4)OC |
−8.6
± 0.2
|
| 485 |
ALP-POS-477dc5b7-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCCc4c3cc(cc4)Cl |
−8.64
± 0.10
|
| 486 |
RAL-THA-6e4c80cf-1_2
|
|
COC(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.64
± 0.09
|
| 487 |
EDJ-MED-1b5395f9-3_1
|
|
COc1ccc2cncc(c2c1)NC(=O)[C@H]3C[N@@](Cc4c3cc(c(c4)Cl)Cl)S(=O)(=O)C |
−8.6
± 0.3
|
| 488 |
DAR-DIA-5ff57136-9_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.63
± 0.10
|
| 489 |
VLA-UCB-34f3ed0c-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CCc4ccn[nH]4 |
−8.6
± 0.3
|
| 490 |
DAR-DIA-0d514e7d-32_4
|
|
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
± 0.2
|
| 491 |
EDJ-MED-d203f206-37_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)CC5 |
−8.6
± 0.3
|
| 492 |
ED_-GRI-5b13fbe2-11_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCN5CC[NH+](CC5)CC(=O)N |
−8.6
± 0.3
|
| 493 |
NIR-WEI-acbd6416-2_2
|
|
C=C(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−8.6
± 0.3
|
| 494 |
RAL-THA-8416115c-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−8.6
± 0.5
|
| 495 |
RAL-THA-2d450e86-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F |
−8.62
± 0.10
|
| 496 |
MIC-UNK-45817b9b-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Cl |
−8.62
± 0.10
|
| 497 |
MAT-POS-ec6d90b7-7_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−8.61
± 0.09
|
| 498 |
KAD-UNI-8a629cb0-9_1
|
|
C[C@@H](C(=O)N1CCN(CC1)C(=O)C)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.6
± 0.5
|
| 499 |
DAR-DIA-56cf811e-1_1
|
|
C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−8.6
± 0.3
|
| 500 |
MIC-UNK-cdc2493e-12_2
|
|
C[NH+](C)[C@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.6
± 0.3
|