| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
EN300-6746890_1_1 |
|
c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)[C@H]5C[C@@](C5)(F)CO)cc1 |
−9.7
± 0.3
|
| 402 |
EN300-50488_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CNC(=O)OCC(F)(F)F |
−9.7
± 0.3
|
| 403 |
DAR-DIA-0d514e7d-4_1
|
|
C[C@H]1COc2c(cc(cc2OC3CCCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 404 |
EN300-43206_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[N@]5CCCS5(=O)=O |
−9.7
± 0.3
|
| 405 |
EN300-216673_4_1 |
|
Cn1c(cnn1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 406 |
EN300-260816_2_1 |
|
CN1CC[C@@H](C1=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 407 |
EN300-2977549_3_1 |
|
CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 408 |
EN300-2977549_3_1 |
|
CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 409 |
EN300-2977549_3_1 |
|
CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 410 |
EDJ-MED-e4b030d8-6_1
|
|
CCC[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−9.7
± 0.1
|
| 411 |
EN300-108413_1_1 |
|
C[C@@H](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)C(=O)OC |
−9.7
± 0.3
|
| 412 |
EN300-1699871_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CCS(=O)(=O)N5 |
−9.7
± 0.3
|
| 413 |
EN300-98648_2_1 |
|
CN1CC[C@@H](C1=O)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 414 |
EN300-98648_2_1 |
|
CN1CC[C@@H](C1=O)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 415 |
EN300-1988306_4_1 |
|
CS(=O)(=O)CCC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.4
|
| 416 |
EN300-1448603_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5CCS(=O)(=O)C5 |
−9.6
± 0.4
|
| 417 |
EN300-1448603_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]5CCS(=O)(=O)C5 |
−9.6
± 0.4
|
| 418 |
EN300-125769_1_1 |
|
COCCCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.3
|
| 419 |
EN300-125140_1_1 |
|
COCC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.3
|
| 420 |
DAR-DIA-5ff57136-1_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)N(c3cncc4c3cccc4)C(=O)C=C)Cl |
−9.6
± 0.2
|
| 421 |
PET-UNK-29afea89-1_1
|
|
C#C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.1
|
| 422 |
EN300-1723663_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CCN(C(=O)C5)CCO |
−9.6
± 0.3
|
| 423 |
EN300-132624_3_1 |
|
CCC(=O)CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.3
|
| 424 |
EN300-53918_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCN5CCOC5=O |
−9.6
± 0.3
|
| 425 |
EN300-1696058_1_1 |
|
CC(=O)OCCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.3
|
| 426 |
EN300-686903_1_1 |
|
CCCCS(=O)(=O)CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.4
|
| 427 |
EN300-48886_1_2 |
|
CC(=O)N[C@H]1CCCN(C1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.3
|
| 428 |
EN300-306316_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCc5[nH]ncn5 |
−9.6
± 0.2
|
| 429 |
EN300-1911992_2_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]([C@H]5CCOC5)O |
−9.6
± 0.3
|
| 430 |
EN300-01527_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC[C@H]5CCCO5 |
−9.6
± 0.4
|
| 431 |
EN300-113112_2_1 |
|
Cn1cnnc1COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.2
|
| 432 |
EN300-1968342_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H](CF)O |
−9.6
± 0.4
|
| 433 |
EN300-1968342_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H](CF)O |
−9.6
± 0.4
|
| 434 |
EN300-77359_1_2 |
|
C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OCCOC |
−9.6
± 0.3
|
| 435 |
EN300-120282_1_1 |
|
Cn1cc(nn1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.2
|
| 436 |
EN300-125140_3_1 |
|
COCC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.3
|
| 437 |
EN300-64247_3_1 |
|
CC(C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+]5CCOCC5 |
−9.6
± 0.4
|
| 438 |
EN300-204936_4_1 |
|
Cn1c(cnn1)C(=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.3
|
| 439 |
EN300-207765_1_1 |
|
CN1[C@@H](CCC1=O)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.3
|
| 440 |
EN300-7003350_1_1 |
|
CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.2
|
| 441 |
EN300-7003350_1_1 |
|
CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.2
|
| 442 |
EN300-7003350_1_1 |
|
CCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.6
± 0.2
|
| 443 |
EN300-123614_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)NC(=O)N |
−9.6
± 0.3
|
| 444 |
EN300-10414_1_2 |
|
C[C@]1(CCS(=O)(=O)C1)NC(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.6
± 0.3
|
| 445 |
EN300-109535_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CC(=O)OC5 |
−9.6
± 0.3
|
| 446 |
EN300-249764_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](C5CCC5)O |
−9.6
± 0.3
|
| 447 |
EN300-331828_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5COC[C@H]5O |
−9.6
± 0.3
|
| 448 |
EN300-1911992_3_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]([C@H]5CCOC5)O |
−9.6
± 0.4
|
| 449 |
EN300-51257_1_1 |
|
C[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−9.6
± 0.2
|
| 450 |
EN300-1071940_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@]5(CCCOC5)O |
−9.6
± 0.3
|
| 451 |
EN300-861925_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCO[C@@H](CO)F |
−9.5
± 0.3
|
| 452 |
EN300-120820_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)Cn5cn[nH]c5=O |
−9.5
± 0.3
|
| 453 |
EDJ-MED-28ec730d-2_1
|
|
COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.2
|
| 454 |
EN300-104592_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@H]5CCC(=O)N5 |
−9.5
± 0.3
|
| 455 |
EN300-156995_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCc5cn[nH]n5 |
−9.5
± 0.3
|
| 456 |
EN300-7396882_2_1 |
|
CC1(CC(C1)O)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.3
|
| 457 |
EN300-218116_3_1 |
|
CC(CO)(CO)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.3
|
| 458 |
EN300-101505_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC(=O)N5 |
−9.5
± 0.2
|
| 459 |
EN300-302290_4_1 |
|
CS(=O)(=O)N1CC(C1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.3
|
| 460 |
EN300-2972220_3_1 |
|
CC(C)[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−9.5
± 0.3
|
| 461 |
EN300-1253122_4_1 |
|
CCN(C)C(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.3
|
| 462 |
EN300-1253122_4_1 |
|
CCN(C)C(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.3
|
| 463 |
MAK-UNK-8be7dca9-5_1
|
|
c1cc2c(cc1C[NH3+])cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.5
± 0.1
|
| 464 |
VLA-UCB-34f3ed0c-1_1
|
|
C=C(C#N)C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−9.5
± 0.2
|
| 465 |
EN300-47606_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NC[C@H]5CCS(=O)(=O)C5 |
−9.5
± 0.3
|
| 466 |
EN300-331828_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O[C@@H]5COC[C@H]5O |
−9.5
± 0.2
|
| 467 |
EN300-90225_4_1 |
|
Cn1nc(nn1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.3
|
| 468 |
EN300-6487407_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5[C@H](CC(=O)O5)O |
−9.5
± 0.6
|
| 469 |
EN300-302058_3_1 |
|
CON1CC[C@@H](C1=O)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.3
|
| 470 |
EN300-77092_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC5OCCO5 |
−9.5
± 0.3
|
| 471 |
EN300-224741_1_2 |
|
CC[C@H](CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.5
± 0.3
|
| 472 |
EN300-98018_3_1 |
|
CC(=O)N1CC[C@@](C1)(C)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.4
|
| 473 |
EN300-22880_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCC[C@H](C5)C(=O)N |
−9.5
± 0.4
|
| 474 |
EN300-107267_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCCNC5=O |
−9.5
± 0.3
|
| 475 |
EN300-23223_3_1 |
|
CNC(=O)CNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.3
|
| 476 |
VLA-UCB-34f3ed0c-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCc5ccn[nH]5 |
−9.5
± 0.3
|
| 477 |
EN300-1071940_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@@]5(CCCOC5)O |
−9.5
± 0.3
|
| 478 |
EN300-23317_1_2 |
|
C[C@H](C(=O)NCCOC)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.4
|
| 479 |
EN300-6238494_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)[C@@H]5COCCO5 |
−9.5
± 0.4
|
| 480 |
EN300-103187_3_1 |
|
CCOCCNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.5
|
| 481 |
DAR-DIA-0d514e7d-8_1
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)C#N |
−9.49
± 0.08
|
| 482 |
EN300-6736413_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5CCNC5=O |
−9.5
± 0.3
|
| 483 |
EN300-6736413_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5CCNC5=O |
−9.5
± 0.3
|
| 484 |
BEN-BAS-5c03e89e-1_2
|
|
CC(C)([C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−9.5
± 0.1
|
| 485 |
EN300-173903_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CO |
−9.5
± 0.3
|
| 486 |
EN300-10414_3_1 |
|
C[C@@]1(CCS(=O)(=O)C1)NC(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.4
|
| 487 |
EN300-197715_1_1 |
|
Cc1nnnn1CCCO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.3
|
| 488 |
EN300-28340_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NCC(=O)N5CCCC5 |
−9.5
± 0.5
|
| 489 |
EN300-1915260_3_2 |
|
COC[C@H](COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.5
± 0.3
|
| 490 |
EN300-19542_1_2 |
|
C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.5
± 0.2
|
| 491 |
EN300-143449_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCN(=O)=O |
−9.5
± 0.3
|
| 492 |
EN300-1253178_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC5CC5 |
−9.5
± 0.3
|
| 493 |
EN300-1253178_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC5CC5 |
−9.5
± 0.3
|
| 494 |
EN300-216063_1_1 |
|
CN(C)C(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.2
|
| 495 |
EN300-216063_1_1 |
|
CN(C)C(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.2
|
| 496 |
EN300-216063_1_1 |
|
CN(C)C(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.5
± 0.2
|
| 497 |
EN300-65978_3_1 |
|
Cn1cc(cn1)CN(C)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.5
± 0.6
|
| 498 |
EN300-1915260_2_2 |
|
COC[C@H](COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.5
± 0.4
|
| 499 |
VLA-UCB-34f3ed0c-20_1
|
|
c1ccc2c(c1)cncc2N(C(=O)c3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−9.4
± 0.3
|
| 500 |
EN300-14767_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CCCN(C5)C(=O)N |
−9.4
± 0.3
|