| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 401 |
PET-UNK-f92d7c0c-2_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 402 |
ADA-UNI-f8e79267-7_1
|
|
CS(=O)(=O)NCCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−5.9
± 0.3
|
| 403 |
MAT-POS-8293a91a-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−5.92
± 0.09
|
| 404 |
RAL-THA-2d450e86-22_1
|
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−5.9
± 0.1
|
| 405 |
TRY-UNI-714a760b-15_1
|
|
Cc1c(cncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)N |
−5.9
± 0.2
|
| 406 |
PET-UNK-f92d7c0c-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 |
−5.9
± 0.2
|
| 407 |
JAN-GHE-83b26c96-7_2
|
|
Cc1c(cncn1)NC(=O)[C@H](c2cccc(c2)Cl)C(C)C |
−5.9
± 0.2
|
| 408 |
EDJ-MED-cf4b0d25-4_1
|
|
CC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.90
± 0.08
|
| 409 |
RUB-POS-1325a9ea-9_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.1
|
| 410 |
ALP-POS-ddb41b15-9_1
|
|
COc1cccc(c1)[C@@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−5.9
± 0.2
|
| 411 |
DAR-DIA-56cf811e-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F |
−5.9
± 0.3
|
| 412 |
PET-UNK-f92d7c0c-8_1
|
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 413 |
MAK-UNK-ffc90da7-5_2
|
|
C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−5.9
± 0.2
|
| 414 |
TRY-UNI-714a760b-18_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−5.87
± 0.07
|
| 415 |
EDJ-MED-c8e7a002-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2[nH]nc3 |
−5.9
± 0.1
|
| 416 |
EDG-MED-0da5ad92-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 |
−5.86
± 0.08
|
| 417 |
EDJ-MED-6e43a462-2_1
|
|
COc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−5.9
± 0.2
|
| 418 |
MAT-POS-a13804f0-1_4
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.86
± 0.09
|
| 419 |
JOH-UNI-ee5ed7c8-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−5.8
± 0.2
|
| 420 |
MAK-UNK-6ca90168-24_1
|
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl |
−5.8
± 0.1
|
| 421 |
EDG-MED-0da5ad92-16_1
|
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl |
−5.83
± 0.08
|
| 422 |
PET-UNK-f4e47ebd-1_1
|
|
COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−5.8
± 0.1
|
| 423 |
MAT-POS-bb423b95-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−5.8
± 0.1
|
| 424 |
EDJ-MED-50fe53e8-3_1
|
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−5.8
± 0.1
|
| 425 |
VLA-UNK-411a133b-2_1
|
|
Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl |
−5.8
± 0.1
|
| 426 |
JAN-GHE-f4ca5a00-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 |
−5.8
± 0.2
|
| 427 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.3
|
| 428 |
EDJ-MED-a364e151-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 |
−5.8
± 0.1
|
| 429 |
MIC-UNK-8373f97b-5_6
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@H]3NC2=O |
−5.8
± 0.2
|
| 430 |
EDG-MED-0da5ad92-18_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N |
−5.8
± 0.1
|
| 431 |
MAK-UNK-ffc90da7-9_7
|
|
C[C@@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−5.8
± 0.2
|
| 432 |
EDJ-MED-a364e151-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 |
−5.8
± 0.1
|
| 433 |
MIC-UNK-6ab519a7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.8
± 0.2
|
| 434 |
PET-UNK-e274cad4-6_1
|
|
Cn1ccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 435 |
JOH-UNI-3fc3434e-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.2
|
| 436 |
EDJ-MED-49816e9b-2_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C |
−5.7
± 0.1
|
| 437 |
MAK-UNK-ffc90da7-7_4
|
|
CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−5.7
± 0.7
|
| 438 |
JAN-GHE-5a013bed-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2n[n-]nn2 |
−5.70
± 0.09
|
| 439 |
EDJ-MED-c8e7a002-3_1
|
|
COc1ccc2c(c1)[nH]nc2NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.2
|
| 440 |
JIN-POS-6dc588a4-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccn3 |
−5.69
± 0.07
|
| 441 |
MIC-UNK-5a93dd5f-3_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−5.7
± 0.2
|
| 442 |
EDG-MED-0da5ad92-10_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.7
± 0.2
|
| 443 |
JIN-POS-6dc588a4-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−5.68
± 0.09
|
| 444 |
PET-UNK-e44ffd04-1_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 445 |
MAT-POS-bb423b95-6_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 446 |
SAM-UNK-2684b532-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−5.7
± 0.1
|
| 447 |
JIN-POS-6dc588a4-6_1
|
|
CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−5.67
± 0.09
|
| 448 |
JOH-UNI-3fc3434e-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−5.7
± 0.1
|
| 449 |
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
|
| 450 |
JOH-UNI-a38a7bdd-9_3
|
|
Cc1ccncc1N(C[C@@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl |
−5.7
± 0.2
|
| 451 |
BEN-DND-1e24cf73-6_1
|
|
COc1cccc(c1)n2cncc2NC(=O)Cc3cccc(c3)Cl |
−5.6
± 0.2
|
| 452 |
MAK-UNK-f203cb68-4_2
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@H](C)c3cccc(c3)Cl |
−5.6
± 0.2
|
| 453 |
MIC-UNK-5a93dd5f-10_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.2
|
| 454 |
MAK-UNK-f203cb68-4_1
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@@H](C)c3cccc(c3)Cl |
−5.6
± 0.3
|
| 455 |
JAN-GHE-83b26c96-6_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C |
−5.6
± 0.2
|
| 456 |
NAU-LAT-a5c7d7cb-2_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.6
± 0.2
|
| 457 |
VLA-UCB-05e51b3f-17_1
|
|
CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−5.6
± 0.2
|
| 458 |
ALP-POS-8b8a49e1-8_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC(=O)C2 |
−5.6
± 0.3
|
| 459 |
RUB-POS-1325a9ea-20_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−5.58
± 0.08
|
| 460 |
SAM-UNK-2684b532-5_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−5.6
± 0.1
|
| 461 |
PET-UNK-158bee2a-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−5.6
± 0.1
|
| 462 |
JAN-GHE-83b26c96-3_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
−5.6
± 0.1
|
| 463 |
JOH-UNI-3fc3434e-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−5.6
± 0.1
|
| 464 |
EDJ-MED-ee07cf00-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N |
−5.56
± 0.09
|
| 465 |
JOH-UNI-ee5ed7c8-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−5.5
± 0.1
|
| 466 |
NIR-THE-590dedc7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.5
± 0.2
|
| 467 |
MIC-UNK-8373f97b-4_8
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@H]3NC2=O |
−5.5
± 0.2
|
| 468 |
JIN-POS-6dc588a4-18_1
|
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 469 |
TRY-UNI-2eddb1ff-4_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−5.5
± 0.1
|
| 470 |
MIC-UNK-5a93dd5f-1_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 |
−5.5
± 0.2
|
| 471 |
EDJ-MED-976da9a6-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCO3 |
−5.5
± 0.1
|
| 472 |
ALP-POS-0c2c77e1-1_1
|
|
c1ccc(cc1)c2ccncc2NC(=O)Cc3cccc(c3)Cl |
−5.50
± 0.08
|
| 473 |
DAR-DIA-076fb6ea-9_1
|
|
c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−5.5
± 0.3
|
| 474 |
NAU-LAT-e1818702-8_1
|
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 475 |
JOH-UNI-ee5ed7c8-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−5.5
± 0.1
|
| 476 |
VLA-UNK-4cf5aa07-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 477 |
JOH-UNI-6fede743-3_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−5.5
± 0.1
|
| 478 |
JOH-UNI-a38a7bdd-8_2
|
|
Cc1ccncc1N(C[C@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−5.5
± 0.2
|
| 479 |
EDJ-MED-cf4b0d25-5_1
|
|
CN(C)C(=O)COCC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−5.46
± 0.09
|
| 480 |
MAK-UNK-c749d764-32_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3CO)Cl |
−5.5
± 0.1
|
| 481 |
JOH-UNI-ee5ed7c8-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−5.5
± 0.2
|
| 482 |
MIC-UNK-42806bd5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC2=O |
−5.5
± 0.2
|
| 483 |
EDG-MED-0da5ad92-5_2
|
|
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl |
−5.4
± 0.1
|
| 484 |
EDJ-MED-ee07cf00-7_1
|
|
Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] |
−5.4
± 0.2
|
| 485 |
NAU-LAT-e1818702-7_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl |
−5.4
± 0.2
|
| 486 |
EDJ-MED-ee07cf00-9_1
|
|
c1ccc(cc1)c2nnn(n2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.43
± 0.09
|
| 487 |
PET-UNK-f92d7c0c-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 |
−5.4
± 0.2
|
| 488 |
DAR-DIA-076fb6ea-16_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S |
−5.4
± 0.2
|
| 489 |
MAK-UNK-ffc90da7-9_2
|
|
C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−5.4
± 0.2
|
| 490 |
SAM-UNK-2684b532-6_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−5.40
± 0.10
|
| 491 |
ANN-UNI-98d2bf15-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−5.4
± 0.1
|
| 492 |
MAK-UNK-ffc90da7-9_6
|
|
C[C@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−5.4
± 0.2
|
| 493 |
JAN-GHE-83b26c96-22_1
|
|
Cc1ccncc1NC(=O)C(C)(C)c2cccc(c2)Cl |
−5.39
± 0.08
|
| 494 |
JIN-POS-6dc588a4-23_1
|
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl |
−5.4
± 0.1
|
| 495 |
NAU-LAT-e1818702-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−5.4
± 0.1
|
| 496 |
EDJ-MED-49816e9b-3_1
|
|
Cc1cnn(c1NC(=O)Cc2cccc(c2)Cl)C |
−5.4
± 0.2
|
| 497 |
JOH-UNI-6fede743-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F |
−5.4
± 0.2
|
| 498 |
RUB-POS-1325a9ea-23_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−5.4
± 0.2
|
| 499 |
ALP-POS-90e38439-3_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−5.4
± 0.2
|
| 500 |
MAK-UNK-ffc90da7-3_1
|
|
CC(C)OC[C@@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−5.4
± 0.2
|