| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 7401 |
MAK-UNK-c749d764-22_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.5
± 0.5
|
| 7402 |
MAT-POS-2492181e-3_1
|
|
CCC[NH+](CCC)CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C |
−4.5
± 0.5
|
| 7403 |
EN300-10334_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@]56CCC(=O)N5CCS6 |
−4.5
± 0.2
|
| 7404 |
LON-WEI-4d77710c-42_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@H]3CCCc4c3cccc4 |
−4.5
± 0.4
|
| 7405 |
MAK-UNK-c749d764-16_12
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F)O |
−4.5
± 0.4
|
| 7406 |
MAT-POS-b5746674-101_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@@H](C3)c4ccccc4 |
−4.5
± 0.5
|
| 7407 |
MAK-UNK-c749d764-33_6
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.5
± 0.5
|
| 7408 |
JOH-UNI-50ce7ec3-3_1
|
|
C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl |
−4.5
± 0.5
|
| 7409 |
EN300-702735_1_1_1 |
|
c1ccc(cc1)[C@@H]2N[NH2+][NH2+][N@]2CC(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−4.5
± 0.9
|
| 7410 |
MAK-UNK-c749d764-10_4
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−4.5
± 0.7
|
| 7411 |
DAR-DIA-0d514e7d-32_18
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@@H]4C[C@@H]4CO[C@@H]5[C@H]3C=C(C=C5)Cl |
−4.5
± 0.3
|
| 7412 |
LON-WEI-4d77710c-53_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC[N@@H+](C3)Cc4ccccc4F |
−4.5
± 0.6
|
| 7413 |
LON-WEI-5e7d1b3e-39_2
|
|
C[C@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.5
± 0.3
|
| 7414 |
EDJ-MED-2f867453-1_1
|
|
C[C@@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.5
± 0.3
|
| 7415 |
JOH-UNI-50ce7ec3-2_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−4.4
± 0.4
|
| 7416 |
LON-WEI-4d77710c-47_1
|
|
CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.4
± 0.4
|
| 7417 |
EN300-18928_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CSCN5C(=O)C6CC6 |
−4.4
± 0.2
|
| 7418 |
LON-WEI-4d77710c-43_1
|
|
Cc1cc(c(cc1Cl)OC)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.4
± 0.4
|
| 7419 |
MAK-UNK-c749d764-33_8
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
−4.4
± 0.4
|
| 7420 |
LON-WEI-4d77710c-22_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccnc3 |
−4.4
± 0.6
|
| 7421 |
MAK-UNK-c749d764-15_4
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−4.4
± 0.5
|
| 7422 |
LON-WEI-5e7d1b3e-13_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC[C@H]3CCCO3 |
−4.4
± 0.5
|
| 7423 |
MAK-UNK-c749d764-21_5
|
|
CCCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.4
± 0.5
|
| 7424 |
EN300-1270299_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cn5)CO |
−4.4
± 0.2
|
| 7425 |
LON-WEI-5e7d1b3e-20_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3c[nH]c4c3cccc4 |
−4.4
± 0.6
|
| 7426 |
EN300-36096_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CN5CCCNC5=O |
−4.4
± 0.2
|
| 7427 |
LON-WEI-5e7d1b3e-42_2
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@H]3CCCc4c3cccc4 |
−4.4
± 0.4
|
| 7428 |
LEE-CAM-7ab9b158-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]5CN6C[C@H](O5)CCC6=O |
−4.4
± 0.3
|
| 7429 |
EDG-MED-ba1ac7b9-26_1
|
|
C[C@@H]1C[N@@H+]([C@H](CN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C)CCO |
−4.4
± 0.4
|
| 7430 |
LON-WEI-4d77710c-39_1
|
|
C[C@@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.37
± 0.09
|
| 7431 |
MAK-UNK-c749d764-18_3
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−4.4
± 0.7
|
| 7432 |
MAT-POS-1f3f1a6f-5_1
|
|
c1ccc2c(c1)cncc2n3c(c([nH]c3=O)c4ccc(c(c4)Cl)Cl)[O-] |
−4.3
± 0.3
|
| 7433 |
LON-WEI-5e7d1b3e-9_1
|
|
Cc1cc(no1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.3
± 0.5
|
| 7434 |
JOH-UNI-a38a7bdd-2_1
|
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−4.3
± 0.4
|
| 7435 |
MAK-UNK-c749d764-16_7
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)O |
−4.3
± 0.3
|
| 7436 |
EDG-MED-ba1ac7b9-27_3
|
|
C[C@@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO |
−4.3
± 0.9
|
| 7437 |
RAL-THA-8416115c-9_1
|
|
CN(C)C(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.3
± 0.4
|
| 7438 |
EN300-52382_2_1_1 |
|
CN(C)C(=O)Cn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.3
± 0.2
|
| 7439 |
MAT-POS-b5746674-42_1
|
|
CCc1ccccc1N(CC)C(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.2
± 0.4
|
| 7440 |
LON-WEI-5e7d1b3e-15_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCCN3CCCC3=O |
−4.2
± 0.5
|
| 7441 |
EDG-MED-ba1ac7b9-18_2
|
|
C[C@H]1Cn2c(ccn2)CN1C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−4.2
± 0.4
|
| 7442 |
EN300-205680_2_1_1 |
|
C[NH+](C)CC1(CC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.2
± 0.2
|
| 7443 |
LON-WEI-5e7d1b3e-35_1
|
|
Cc1ccc(cc1)C[N@@H+]2CC[C@@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−4.2
± 0.6
|
| 7444 |
ALP-UNI-0676e700-20_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cn5)n6cnnn6 |
−4.2
± 0.2
|
| 7445 |
EN300-73102_2_2_1 |
|
C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C5CCOCC5 |
−4.2
± 0.3
|
| 7446 |
ALP-UNI-44c99a80-1_1
|
|
c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)Cc4cccc(c4)Cl |
−4.2
± 0.4
|
| 7447 |
EN300-399606_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5C=C6[C@H](CCC[N@]6N5)O |
−4.2
± 0.2
|
| 7448 |
MAK-UNK-c749d764-18_4
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−4.2
± 0.5
|
| 7449 |
MAT-POS-b5746674-107_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 |
−4.2
± 0.6
|
| 7450 |
EDG-MED-90036822-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H](C[NH3+])F |
−4.2
± 0.6
|
| 7451 |
MAK-UNK-c749d764-33_1
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−4.2
± 0.4
|
| 7452 |
EN300-36495_2_1_1 |
|
CCOC(=O)NCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.2
± 0.2
|
| 7453 |
MAK-UNK-c749d764-20_5
|
|
CCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−4.2
± 0.6
|
| 7454 |
MIC-UNK-5a93dd5f-8_2
|
|
C[NH+](C)C1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.2
± 0.6
|
| 7455 |
MAT-POS-2492181e-10_2
|
|
C[C@H]1CCCC[N@@H+]1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.2
± 0.6
|
| 7456 |
ALP-UNI-0676e700-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CNC(=O)c5cccc(c5)O |
−4.1
± 0.2
|
| 7457 |
MAK-UNK-c749d764-15_6
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−4.1
± 0.5
|
| 7458 |
MAK-UNK-c749d764-16_2
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)O |
−4.1
± 0.4
|
| 7459 |
LON-WEI-5e7d1b3e-38_1
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−4.1
± 0.7
|
| 7460 |
DAR-DIA-0d514e7d-31_1
|
|
C[C@@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−4.1
± 0.3
|
| 7461 |
EN300-259694_4_1_1 |
|
CCO[C@@]1(CCOC1)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.1
± 0.6
|
| 7462 |
EN300-39501_2_1_1 |
|
COCCS(=O)(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.1
± 0.3
|
| 7463 |
MAT-POS-b5746674-98_2
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@H+]3CCc4ccccc4C3 |
−4.1
± 0.6
|
| 7464 |
MAK-UNK-c749d764-16_5
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)O |
−4.1
± 0.4
|
| 7465 |
MAT-POS-af71705c-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccccn3 |
−4.1
± 0.4
|
| 7466 |
MIC-UNK-91acba05-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCS(=O)(=O)c4c3cc(cc4)Cl |
−4.1
± 0.2
|
| 7467 |
EN300-13890_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CS[C@H]5CCS(=O)(=O)C5 |
−4.1
± 0.2
|
| 7468 |
MAK-UNK-c749d764-16_11
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F)O |
−4.1
± 0.8
|
| 7469 |
RAL-THA-8416115c-12_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5n[n-]nn5 |
−4.1
± 0.5
|
| 7470 |
MIC-UNK-9582b2c5-3_3
|
|
CC(=O)N1CC[C@@H]2[C@H](C1)CN(C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−4.0
± 0.4
|
| 7471 |
LON-WEI-4d77710c-7_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 |
−4.0
± 0.5
|
| 7472 |
LON-WEI-5e7d1b3e-43_1
|
|
Cc1cc(c(cc1Cl)OC)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−4.0
± 0.6
|
| 7473 |
EN300-246178_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnn(c5)C[C@@H](CO)O |
−4.0
± 0.3
|
| 7474 |
ALP-POS-5bb456a5-2_5
|
|
C[C@@H]1C[N@@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−4.0
± 0.4
|
| 7475 |
MAK-UNK-8be7dca9-10_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[C@H](Oc4c3cc(cc4)Cl)C(=O)[O-] |
−4.0
± 0.3
|
| 7476 |
LON-WEI-4d77710c-33_2
|
|
C[C@H]1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC |
−4.0
± 0.4
|
| 7477 |
RAL-THA-065e0743-1_1
|
|
CNC(=O)Cn1cc(ccc1=O)CC(=O)Nc2cncc3c2cccc3 |
−4.0
± 0.4
|
| 7478 |
MAK-UNK-c749d764-33_4
|
|
CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−4.0
± 0.6
|
| 7479 |
MAK-UNK-c749d764-28_7
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F |
−4.0
± 0.4
|
| 7480 |
MAT-POS-2492181e-2_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCCC3 |
−4.0
± 0.6
|
| 7481 |
LON-WEI-4d77710c-46_1
|
|
CCOC(=O)N1CCC(CC1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−4.0
± 0.5
|
| 7482 |
MAK-UNK-ffc90da7-4_1
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−3.9
± 0.6
|
| 7483 |
EN300-1072199_3_2_1 |
|
CO[C@]1(CCCOC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.9
± 0.2
|
| 7484 |
JOH-UNI-f51e3bbc-3_2
|
|
c1ccc2c(c1)c[nH]c(=O)c2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−3.9
± 0.3
|
| 7485 |
MAK-UNK-c749d764-16_15
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)O |
−3.9
± 0.5
|
| 7486 |
MAK-UNK-c749d764-18_6
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−3.9
± 0.5
|
| 7487 |
MAT-POS-b5746674-109_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 |
−3.9
± 0.7
|
| 7488 |
LON-WEI-5e7d1b3e-16_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 |
−3.9
± 0.7
|
| 7489 |
MAK-UNK-c749d764-3_2
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@@H]([C@@H]4O)C(F)F |
−3.9
± 0.6
|
| 7490 |
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 |
−3.9
± 0.4
|
| 7491 |
ALP-POS-5bb456a5-2_1
|
|
C[C@@H]1C[N@@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−3.9
± 0.6
|
| 7492 |
EN300-368758_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cn(nn5)C[C@H]6CCCO6 |
−3.8
± 0.2
|
| 7493 |
DAR-DIA-0d514e7d-31_2
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−3.8
± 0.3
|
| 7494 |
LON-WEI-5e7d1b3e-46_1
|
|
CCOC(=O)N1CCC(CC1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C |
−3.8
± 0.4
|
| 7495 |
MAK-UNK-c749d764-16_14
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F)O |
−3.8
± 0.5
|
| 7496 |
EDG-MED-ba1ac7b9-11_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6c[nH]nc6 |
−3.8
± 0.4
|
| 7497 |
EN300-7439284_4_1_1 |
|
COc1cn[nH]c1C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.8
± 0.4
|
| 7498 |
JOH-UNI-3fc3434e-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)[C@@H](CC#N)c3cccc(c3)Cl |
−3.8
± 0.3
|
| 7499 |
ED_-GRI-5b13fbe2-2_1
|
|
C[C@@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH2+]Cc5cc(no5)C(=O)[O-] |
−3.7
± 0.4
|
| 7500 |
MAK-UNK-c749d764-24_2
|
|
CCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
−3.7
± 0.4
|