| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
MAK-UNK-83e0a0b4-4_1
|
|
CCCCc1ccc2c(c1)[C@@H](CCO2)C(=O)N(CCNC3C[NH2+]C3)c4cncc5c4cccc5 |
−9.9
± 0.4
|
| 302 |
EN300-31148_3_2 |
|
CCC(=O)N[C@H](C)C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.4
|
| 303 |
EN300-51735_2_2 |
|
C[NH+](C)CCN1C[C@H](CC1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.3
|
| 304 |
EN300-317082_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC5COC5 |
−9.9
± 0.3
|
| 305 |
EN300-197715_4_1 |
|
Cc1nnnn1CCCOCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.3
|
| 306 |
EN300-1968342_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H](CF)O |
−9.9
± 0.4
|
| 307 |
EN300-1968342_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H](CF)O |
−9.9
± 0.4
|
| 308 |
EN300-260816_2_2 |
|
CN1CC[C@H](C1=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.3
|
| 309 |
EN300-246248_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@H]5CCNC5=O |
−9.9
± 0.3
|
| 310 |
EN300-1600786_2_1 |
|
Cn1cc(nn1)CCOC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.4
|
| 311 |
EN300-1600786_2_1 |
|
Cn1cc(nn1)CCOC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.4
|
| 312 |
EN300-67023_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CS(=O)(=O)C[C@H]5CCCO5 |
−9.9
± 0.4
|
| 313 |
EN300-302290_3_1 |
|
CS(=O)(=O)N1CC(C1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.4
|
| 314 |
EN300-04409_1_1 |
|
COC(=O)CNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
| 315 |
EN300-1915260_4_2 |
|
COC[C@H](COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.9
± 0.4
|
| 316 |
EN300-360157_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@]5(CCOC5)O |
−9.9
± 0.3
|
| 317 |
EN300-1215738_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@@H]5CCC(=O)NC5 |
−9.9
± 0.4
|
| 318 |
EN300-6238494_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)[C@@H]5COCCO5 |
−9.9
± 0.3
|
| 319 |
DAR-DIA-0d514e7d-18_1
|
|
C[C@H]1COc2c(cc(cc2OC(F)(F)F)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.1
|
| 320 |
EN300-219020_4_1 |
|
Cn1ncc(n1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.4
|
| 321 |
EN300-219020_4_1 |
|
Cn1ncc(n1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.4
|
| 322 |
EN300-2977549_1_1 |
|
CNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.2
|
| 323 |
EN300-2977549_1_1 |
|
CNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.2
|
| 324 |
EN300-2977549_1_1 |
|
CNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.2
|
| 325 |
EN300-222969_3_1 |
|
CN1C[C@@H](OC1=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.3
|
| 326 |
EN300-206592_3_2 |
|
CCC[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)N |
−9.9
± 0.5
|
| 327 |
EN300-68740_1_1 |
|
CCCNC(=O)CCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.4
|
| 328 |
EN300-10895_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NCCC#N |
−9.9
± 0.3
|
| 329 |
EN300-317555_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5=NCCO5 |
−9.9
± 0.2
|
| 330 |
EN300-125140_4_1 |
|
COCC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.9
± 0.3
|
| 331 |
EN300-217107_3_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CC[C@H]5C(=O)N |
−9.9
± 0.3
|
| 332 |
EN300-1265949_3_2 |
|
C[C@H](C(=O)N1CCS(=O)(=O)CC1)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.9
± 0.5
|
| 333 |
EN300-59285_3_1 |
|
CC(C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.9
± 0.3
|
| 334 |
EN300-203293_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CNC(=O)O5 |
−9.9
± 0.3
|
| 335 |
EN300-219531_1_2 |
|
CCC[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.9
± 0.3
|
| 336 |
EN300-76841_3_2 |
|
C[C@](COC)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.8
± 0.4
|
| 337 |
DAR-DIA-5ff57136-15_1
|
|
C#CC1(CC1)N(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−9.8
± 0.2
|
| 338 |
EN300-152418_3_1 |
|
Cn1cncc1CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.3
|
| 339 |
DAR-DIA-23e5a6a0-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)COC6)Cl |
−9.8
± 0.3
|
| 340 |
EN300-128463_3_1 |
|
CNC(=O)CC(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.8
± 0.3
|
| 341 |
EN300-263153_1_1 |
|
Cn1cc(nn1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.3
|
| 342 |
EN300-146174_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)CO |
−9.8
± 0.3
|
| 343 |
EN300-207959_3_2 |
|
C[C@]1(CCNC1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.6
|
| 344 |
EN300-105267_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)Nc5cnccn5 |
−9.8
± 0.2
|
| 345 |
EN300-137191_3_1 |
|
Cc1cc(n(c(=O)n1)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−9.8
± 0.4
|
| 346 |
EN300-204935_3_1 |
|
Cn1ncc(n1)C(=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.3
|
| 347 |
EN300-219020_1_1 |
|
Cn1ncc(n1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.2
|
| 348 |
EN300-219020_1_1 |
|
Cn1ncc(n1)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.2
|
| 349 |
EN300-10414_2_1 |
|
C[C@@]1(CCS(=O)(=O)C1)NC(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.3
|
| 350 |
EN300-1629199_1_1 |
|
Cc1c(c(nn1C)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)N |
−9.8
± 0.3
|
| 351 |
EN300-6238494_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)[C@H]5COCCO5 |
−9.8
± 0.3
|
| 352 |
EN300-4726186_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[N@@]5CCCNS5(=O)=O |
−9.8
± 0.5
|
| 353 |
EN300-246992_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CCC(=O)NC5 |
−9.8
± 0.2
|
| 354 |
EN300-68747_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CCC5)C(=O)N |
−9.8
± 0.3
|
| 355 |
EN300-1273362_3_1 |
|
C[C@@]1(CN(C1=O)C)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.4
|
| 356 |
EN300-47606_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NC[C@H]5CCS(=O)(=O)C5 |
−9.8
± 0.5
|
| 357 |
EN300-88131_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H](C5)CO |
−9.8
± 0.2
|
| 358 |
EN300-364679_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCn5cnnn5 |
−9.8
± 0.4
|
| 359 |
EDJ-MED-28ec730d-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 |
−9.8
± 0.2
|
| 360 |
EN300-10747_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CN5CSCC5=O |
−9.8
± 0.2
|
| 361 |
EN300-22880_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC[C@H](C5)C(=O)N |
−9.8
± 0.3
|
| 362 |
EN300-1253122_3_1 |
|
CCN(C)C(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.8
± 0.3
|
| 363 |
EN300-1253122_3_1 |
|
CCN(C)C(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.8
± 0.3
|
| 364 |
EN300-222357_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCc5cn[nH]n5 |
−9.8
± 0.3
|
| 365 |
EN300-6735421_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC5(C[NH+](C5)C6CC6)CO |
−9.8
± 0.5
|
| 366 |
VLA-UCB-50c39ae8-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl |
−9.8
± 0.2
|
| 367 |
DAR-DIA-0d514e7d-6_1
|
|
C[C@H]1COc2c(cc(cc2OC3CC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.2
|
| 368 |
EN300-393148_3_1 |
|
C[N@]1[C@@H](CCS1(=O)=O)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.8
± 0.3
|
| 369 |
EN300-178515_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCC(=O)N |
−9.8
± 0.2
|
| 370 |
EN300-17184_3_1 |
|
C=CCNC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 371 |
EN300-102347_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5(COC5)CO |
−9.7
± 0.3
|
| 372 |
EN300-6474220_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CCn5ccnn5)(F)F |
−9.7
± 0.3
|
| 373 |
EN300-310888_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCc5nnc6n5CCOCC6 |
−9.7
± 0.4
|
| 374 |
EN300-201553_1_1 |
|
Cn1cc(cn1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.2
|
| 375 |
EN300-201553_1_1 |
|
Cn1cc(cn1)OCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.2
|
| 376 |
EN300-4293814_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CS(=O)(=O)CCO |
−9.7
± 0.6
|
| 377 |
EN300-222969_4_1 |
|
CN1C[C@@H](OC1=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.5
|
| 378 |
EN300-1241327_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCOCC5 |
−9.7
± 0.3
|
| 379 |
EN300-1241327_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCOCC5 |
−9.7
± 0.3
|
| 380 |
DAR-DIA-6a508060-5_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC(=O)N5)Cl |
−9.7
± 0.2
|
| 381 |
EN300-226314_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)[C@H]5CCS(=O)(=O)C5 |
−9.7
± 0.4
|
| 382 |
EDJ-MED-e4b030d8-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5COC5)Cl |
−9.7
± 0.2
|
| 383 |
EN300-77464_1_1 |
|
C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−9.7
± 0.2
|
| 384 |
EN300-173006_2_2 |
|
C[C@H](c1nnnn1C)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 385 |
EN300-6255179_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cncn5 |
−9.7
± 0.2
|
| 386 |
EN300-6255179_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCn5cncn5 |
−9.7
± 0.2
|
| 387 |
EN300-87334_4_1 |
|
Cn1c(ncn1)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.3
|
| 388 |
EN300-6238494_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)[C@H]5COCCO5 |
−9.7
± 0.3
|
| 389 |
EN300-104493_2_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H](CO)[C@H]5CCOC5 |
−9.7
± 0.3
|
| 390 |
EN300-109535_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@@H]5CC(=O)OC5 |
−9.7
± 0.3
|
| 391 |
EN300-11195_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N5CCC5 |
−9.7
± 0.2
|
| 392 |
EN300-46832_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NC[C@H]5CCOC5 |
−9.7
± 0.3
|
| 393 |
EN300-18564_1_1 |
|
CC(=O)NCCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.3
|
| 394 |
EN300-261986_3_1 |
|
CS(=O)(=O)[N@@]1CC[C@@H](C1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.4
|
| 395 |
EN300-261986_3_1 |
|
CS(=O)(=O)[N@@]1CC[C@@H](C1)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−9.7
± 0.4
|
| 396 |
EN300-23317_2_2 |
|
C[C@H](C(=O)NCCOC)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−9.7
± 0.5
|
| 397 |
EN300-11195_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC5 |
−9.7
± 0.2
|
| 398 |
EN300-317555_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC5=NCCO5 |
−9.7
± 0.3
|
| 399 |
VLA-UCB-05e51b3f-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4O[C@@H]5CC(=O)N5)Cl)CCC6CCCCC6 |
−9.7
± 0.3
|
| 400 |
EN300-67573_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NC5CCOCC5 |
−9.7
± 0.2
|