| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
MAT-POS-ec6d90b7-5_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl |
−9.01
± 0.10
|
| 302 |
ALP-POS-3b848b35-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 |
−9.01
± 0.09
|
| 303 |
MAT-POS-090737b9-1_2
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−9.00
± 0.10
|
| 304 |
VLA-UCB-1dbca3b4-3_1
|
|
c1ccc2c(c1)cncc2n3c(cn(c3=O)c4cccc(c4)Cl)[O-] |
−9.0
± 0.2
|
| 305 |
LEE-CAM-7ab9b158-1_1
|
|
C[NH+](C)[C@@H]1COC[C@@H]1OC[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.0
± 0.3
|
| 306 |
PET-UNK-1901c25b-1_1
|
|
CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)Cc3cncc4c3cccc4 |
−9.00
± 0.10
|
| 307 |
ED_-GRI-5b13fbe2-74_1
|
|
C[N@@H+]1CCO[C@@H](C1)c2nccc(n2)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−9.0
± 0.4
|
| 308 |
DAR-DIA-0d514e7d-31_10
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−9.0
± 0.2
|
| 309 |
MAK-UNK-c749d764-29_7
|
|
c1ccc2c(c1)cncc2N(C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F)C(=O)ON |
−9.0
± 0.3
|
| 310 |
JOH-UNI-ea72002d-4_4
|
|
c1ccc2c(c1)cncc2[C@](C(=O)[C@H]3CCOc4c3cc(cc4)Cl)(N5C(=O)C=CC5=O)F |
−9.0
± 0.4
|
| 311 |
MAK-UNK-f481d203-4_1
|
|
c1ccc(cc1)[C@@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−9.0
± 0.4
|
| 312 |
PET-UNK-c9c1e0d8-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Br |
−9.0
± 0.3
|
| 313 |
EDJ-MED-ee07cf00-11_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−9.0
± 0.2
|
| 314 |
VLA-UCB-1dbca3b4-18_2
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@H](CNC3=O)c4cccc(c4)Cl |
−9.0
± 0.1
|
| 315 |
MAK-UNK-ffc90da7-9_2
|
|
C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−9.0
± 0.3
|
| 316 |
DAR-DIA-0d514e7d-32_32
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−9.0
± 0.3
|
| 317 |
RAL-THA-8416115c-7_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)[O-] |
−9.0
± 0.4
|
| 318 |
MAT-POS-a13804f0-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−8.97
± 0.09
|
| 319 |
DAR-DIA-9e4459de-15_6
|
|
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 |
−9.0
± 0.4
|
| 320 |
ADA-UCB-dc2b944c-13_1
|
|
C[C@@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−9.0
± 0.3
|
| 321 |
ALP-POS-fe871b40-14_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cn4)Cl |
−9.0
± 0.5
|
| 322 |
PET-UNK-431b3bfb-1_1
|
|
c1ccc2c(c1)cncc2N3CCO[C@H](C3=O)c4cccc(c4)Cl |
−9.0
± 0.2
|
| 323 |
LON-WEI-4d77710c-42_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 |
−9.0
± 0.2
|
| 324 |
MAK-UNK-c749d764-22_3
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.0
± 0.3
|
| 325 |
MAT-POS-96f51285-5_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl |
−8.95
± 0.09
|
| 326 |
MAT-POS-23a8a11a-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)Cl |
−8.95
± 0.09
|
| 327 |
LON-WEI-4d77710c-31_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−8.9
± 0.2
|
| 328 |
EDG-MED-5d232de5-5_1
|
|
CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.95
± 0.10
|
| 329 |
MAT-POS-a13804f0-1_3
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.95
± 0.08
|
| 330 |
EDJ-MED-e4b030d8-2_1
|
|
C[C@@H]1C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.94
± 0.09
|
| 331 |
EDJ-MED-670ad2ee-1_2
|
|
CO[C@]1(C[N@](Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 332 |
EDJ-MED-ee07cf00-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 |
−8.94
± 0.09
|
| 333 |
MAT-POS-4223bc15-6_4
|
|
CCS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.94
± 0.10
|
| 334 |
DAR-DIA-5ff57136-15_1
|
|
C#CC1(CC1)N(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−8.9
± 0.5
|
| 335 |
VLA-UCB-34f3ed0c-14_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 |
−8.9
± 0.3
|
| 336 |
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 |
−8.9
± 0.4
|
| 337 |
VLA-UCB-50c39ae8-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 |
−8.9
± 0.6
|
| 338 |
PET-UNK-824b5c6a-1_1
|
|
CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.2
|
| 339 |
KAD-UNI-8a629cb0-10_1
|
|
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.9
± 0.3
|
| 340 |
ALP-UNI-0676e700-27_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6cncn6c(=O)[nH]5 |
−8.9
± 0.3
|
| 341 |
DAR-DIA-ecdbc7dd-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CCC5 |
−8.9
± 0.1
|
| 342 |
EDG-MED-ba1ac7b9-14_4
|
|
C[N@]1CCN(C[C@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.6
|
| 343 |
ALP-UNI-3496895b-15_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@@H]6[C@H]5C[C@H](C6)C(=O)N |
−8.9
± 0.3
|
| 344 |
ALF-EVA-650655fc-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCC3)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 |
−8.9
± 0.2
|
| 345 |
EDG-MED-5d232de5-1_1
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.90
± 0.10
|
| 346 |
MAT-POS-2492181e-8_1
|
|
CC1CCN(CC1)c2ccc(cc2)NC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−8.9
± 0.2
|
| 347 |
MIC-UNK-50cce87d-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−8.90
± 0.09
|
| 348 |
RAL-THA-05e671eb-36_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4)C#N |
−8.9
± 0.4
|
| 349 |
KAD-UNI-8a629cb0-44_1
|
|
CS(=O)(=O)[N@@]1CC[C@@H](C1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.4
|
| 350 |
JAG-UCB-706446eb-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn[nH]5 |
−8.9
± 0.3
|
| 351 |
MIC-UNK-0a05c952-1_3
|
|
c1ccc2c(c1)cncc2N3[C@@H](C[C@H](C3=O)c4cccc(c4)Cl)[C@@H]5CO5 |
−8.9
± 0.2
|
| 352 |
EDG-MED-90036822-30_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CNC5COC5)(F)F |
−8.9
± 0.2
|
| 353 |
MAK-UNK-ffc90da7-4_2
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.2
|
| 354 |
MIC-UNK-cdc2493e-21_2
|
|
CC(=O)N(C)[C@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 355 |
ALP-POS-ce760d3f-5_1
|
|
c1cc2cncc(c2cc1F)NC(=O)C3=CCOc4c3cc(cc4)Cl |
−8.9
± 0.4
|
| 356 |
ALP-POS-966f8da6-1_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−8.9
± 0.3
|
| 357 |
DAR-DIA-f6ee7aeb-5_4
|
|
CCCOc1cc(cc(c1)Cl)[C@H]2CC(=O)N(C[C@H]2c3c[nH]c(=O)[nH]c3=O)c4cncc5c4cccc5 |
−8.9
± 0.2
|
| 358 |
MAT-POS-3ccb8ef6-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[NH2+]Cc4c3cc(cc4)Cl |
−8.89
± 0.08
|
| 359 |
MAT-POS-b5746674-106_2
|
|
C[C@H](c1ccncc1)N(CCCOC)C(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−8.9
± 0.1
|
| 360 |
MIC-UNK-5a93dd5f-9_3
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.3
|
| 361 |
MAK-UNK-c749d764-2_5
|
|
CC[C@@H]1CCC[C@@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 |
−8.9
± 0.3
|
| 362 |
MIC-UNK-5a93dd5f-5_3
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.9
± 0.2
|
| 363 |
RAL-THA-4aa06b95-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CCO |
−8.9
± 0.3
|
| 364 |
DAR-DIA-0d514e7d-31_13
|
|
C[C@@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.9
± 0.2
|
| 365 |
MAT-POS-dd3ad2b5-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)N |
−8.87
± 0.09
|
| 366 |
MAK-UNK-c749d764-1_8
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)C4CC4 |
−8.9
± 0.3
|
| 367 |
DAR-DIA-0d514e7d-32_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@@H]4C[C@@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl |
−8.9
± 0.2
|
| 368 |
ALP-POS-477dc5b7-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl |
−8.86
± 0.10
|
| 369 |
ALP-POS-75715966-2_1
|
|
CN(C)c1ccc(cc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 |
−8.9
± 0.2
|
| 370 |
ADA-UCB-dc2b944c-8_1
|
|
c1cc2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)c(c1)Cl |
−8.9
± 0.3
|
| 371 |
KAD-UNI-b13decd3-8_1
|
|
COC(=O)CCc1c(con1)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.9
± 0.1
|
| 372 |
ALP-POS-fe871b40-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4C#N)Cl |
−8.85
± 0.09
|
| 373 |
EDJ-MED-e4b030d8-13_1
|
|
C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.85
± 0.09
|
| 374 |
MIC-UNK-cdc2493e-17_1
|
|
CC(=O)N1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.8
± 0.4
|
| 375 |
MIC-UNK-91acba05-6_3
|
|
CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.85
± 0.10
|
| 376 |
DAR-DIA-0d514e7d-31_7
|
|
C[C@@H]1CCO[C@H]2C=CC(=C[C@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−8.8
± 0.2
|
| 377 |
ALP-UNI-dbbfd3db-16_1
|
|
Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.8
± 0.1
|
| 378 |
NAU-LAT-2fed8305-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)C[N@H+]3CCC=C(C3)F |
−8.8
± 0.2
|
| 379 |
FRA-DIA-b66f7109-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4Cl)O[C@H]5CC(=O)N5 |
−8.8
± 0.3
|
| 380 |
EDJ-MED-d203f206-30_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5C(=O)N |
−8.8
± 0.4
|
| 381 |
EDG-MED-90036822-13_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CO |
−8.8
± 0.2
|
| 382 |
NIR-THE-2069301b-1_2
|
|
C=C(C(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3COc4c3cc(cc4)Cl)F |
−8.8
± 0.2
|
| 383 |
MAT-POS-61f37a1a-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O |
−8.83
± 0.09
|
| 384 |
MAT-POS-dd3ad2b5-4_4
|
|
CS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.83
± 0.08
|
| 385 |
GIA-UNK-80c9bc96-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c4)Cl |
−8.8
± 0.4
|
| 386 |
MAT-POS-b5746674-101_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@@H](C3)c4ccccc4 |
−8.8
± 0.5
|
| 387 |
MAT-POS-4223bc15-29_4
|
|
CNC(=O)NS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.8
± 0.2
|
| 388 |
DAR-DIA-9e4459de-11_14
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O |
−8.8
± 0.2
|
| 389 |
PET-UNK-c5865d42-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C[C@@H]4CC[NH2+]4 |
−8.8
± 0.2
|
| 390 |
DAR-DIA-6a508060-11_3
|
|
c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@@H]4C[C@H]4Cl |
−8.8
± 0.4
|
| 391 |
EDJ-MED-d08626de-3_1
|
|
CO[C@@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.82
± 0.09
|
| 392 |
EDG-MED-ba1ac7b9-9_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6[nH]ncn6 |
−8.82
± 0.10
|
| 393 |
MAT-POS-6c284e65-1_1
|
|
CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4 |
−8.82
± 0.10
|
| 394 |
MAT-POS-993cdc78-1_1
|
|
CO[C@@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.81
± 0.09
|
| 395 |
LON-WEI-adc59df6-52_1
|
|
CC(C)(C)c1ccc(cc1)N([C@@H](c2cncc3c2cccc3)C(=O)NC(C)(C)C)C(=O)C=C |
−8.8
± 0.2
|
| 396 |
MAT-POS-dd3ad2b5-2_2
|
|
CC(=O)N1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−8.81
± 0.09
|
| 397 |
DAR-DIA-0d514e7d-13_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5ccc(cc5)F |
−8.8
± 0.2
|
| 398 |
ED_-GRI-5b13fbe2-36_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[C@@H](c5cn(nn5)CC6CC6)[NH3+] |
−8.8
± 0.4
|
| 399 |
MIC-UNK-0a05c952-1_6
|
|
c1ccc2c(c1)cncc2N3[C@H](C[C@@H](C3=O)c4cccc(c4)Cl)[C@H]5CO5 |
−8.8
± 0.2
|
| 400 |
DAR-DIA-23e5a6a0-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC6([NH2+]5)CC6)Cl |
−8.8
± 0.3
|