| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
JAG-UCB-a3ef7265-17_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl |
−6.7
± 0.1
|
| 302 |
MIC-UNK-5a93dd5f-12_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.7
± 0.2
|
| 303 |
MAT-POS-3cc264b0-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.69
± 0.09
|
| 304 |
JOH-UNI-a38a7bdd-8_3
|
|
Cc1ccncc1N(C[C@@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 305 |
JOH-UNI-6fede743-2_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C(F)F |
−6.7
± 0.1
|
| 306 |
MIC-UNK-5a93dd5f-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.7
± 0.2
|
| 307 |
MIC-UNK-67d4a29a-3_1
|
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 308 |
PET-UNK-158bee2a-3_1
|
|
Cc1cnsc1NC(=O)Cc2cccc(c2)Cl |
−6.67
± 0.10
|
| 309 |
BRU-CON-67e07230-1_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 |
−6.7
± 0.1
|
| 310 |
PET-UNK-7f7e354d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 |
−6.67
± 0.08
|
| 311 |
EDJ-MED-6e43a462-2_1
|
|
COc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 312 |
JAN-GHE-f4ca5a00-20_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−6.7
± 0.1
|
| 313 |
ALP-POS-95b75b4d-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.66
± 0.07
|
| 314 |
ALP-POS-3b848b35-3_1
|
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.65
± 0.08
|
| 315 |
SAM-UNK-2684b532-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.64
± 0.07
|
| 316 |
JOH-UNI-ee5ed7c8-11_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)CC(F)(F)F |
−6.6
± 0.1
|
| 317 |
SAM-UNK-2684b532-7_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−6.64
± 0.09
|
| 318 |
JAN-GHE-83b26c96-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.63
± 0.08
|
| 319 |
JAN-GHE-83b26c96-10_2
|
|
Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)[NH+](C)C |
−6.6
± 0.1
|
| 320 |
ALP-POS-8b8a49e1-8_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC(=O)C2 |
−6.6
± 0.2
|
| 321 |
EDJ-MED-c8e7a002-4_1
|
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl |
−6.63
± 0.07
|
| 322 |
JAN-GHE-83b26c96-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−6.6
± 0.1
|
| 323 |
MAT-POS-bb423b95-6_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−6.61
± 0.09
|
| 324 |
MAT-POS-14ad9fe9-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 |
−6.61
± 0.06
|
| 325 |
MAK-UNK-f203cb68-22_1
|
|
Cc1ccncc1NC(=O)c2cncc(c2C)NC(=O)[C@@H](C)c3cccc(c3)Cl |
−6.6
± 0.1
|
| 326 |
ALP-POS-8b8a49e1-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.6
± 0.1
|
| 327 |
EDJ-MED-ee07cf00-17_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.59
± 0.09
|
| 328 |
JIN-POS-6dc588a4-7_1
|
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl |
−6.58
± 0.10
|
| 329 |
EDJ-MED-ee07cf00-1_2
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.58
± 0.08
|
| 330 |
RUB-POS-1325a9ea-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 |
−6.55
± 0.08
|
| 331 |
ROB-UNI-daaf9793-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.55
± 0.09
|
| 332 |
RAL-THA-2d450e86-22_1
|
|
COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.55
± 0.09
|
| 333 |
SAM-UNK-2684b532-5_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−6.54
± 0.09
|
| 334 |
EDJ-MED-ee07cf00-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.53
± 0.09
|
| 335 |
ALP-POS-ddb41b15-9_2
|
|
COc1cccc(c1)[C@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.2
|
| 336 |
MAT-POS-1e5f28a7-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC |
−6.53
± 0.07
|
| 337 |
JIN-POS-6dc588a4-24_1
|
|
c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl |
−6.52
± 0.06
|
| 338 |
MIC-UNK-5a93dd5f-3_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−6.5
± 0.2
|
| 339 |
ABI-SAT-4d06482b-2_1
|
|
Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl |
−6.51
± 0.09
|
| 340 |
PET-UNK-f92d7c0c-8_1
|
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.1
|
| 341 |
JAN-GHE-f4ca5a00-18_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 |
−6.5
± 0.1
|
| 342 |
VLA-UCB-05e51b3f-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−6.5
± 0.2
|
| 343 |
JAN-GHE-83b26c96-1_2
|
|
CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
−6.5
± 0.1
|
| 344 |
JAN-GHE-83b26c96-8_2
|
|
CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−6.49
± 0.08
|
| 345 |
PET-UNK-6c2be958-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−6.5
± 0.1
|
| 346 |
EDJ-MED-ee07cf00-6_3
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.49
± 0.08
|
| 347 |
MAT-POS-199e2e7c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 |
−6.49
± 0.06
|
| 348 |
MAK-UNK-ffc90da7-9_7
|
|
C[C@@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.1
|
| 349 |
RUB-POS-1325a9ea-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2ncc3 |
−6.48
± 0.09
|
| 350 |
MIC-UNK-5a93dd5f-5_5
|
|
CC(=O)N[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 351 |
MIC-UNK-5a93dd5f-7_5
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 352 |
MIC-UNK-5a93dd5f-5_8
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 353 |
EDJ-MED-a364e151-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 |
−6.47
± 0.07
|
| 354 |
MIC-UNK-5a93dd5f-3_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−6.5
± 0.2
|
| 355 |
JIN-POS-6dc588a4-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 |
−6.47
± 0.06
|
| 356 |
MIC-UNK-d36ab305-1_2
|
|
CC(=O)Nc1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.1
|
| 357 |
MAT-POS-a13804f0-1_4
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.47
± 0.08
|
| 358 |
MIC-UNK-5a93dd5f-7_7
|
|
CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 359 |
EDJ-MED-50fe53e8-2_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.46
± 0.07
|
| 360 |
MAT-POS-fce787c2-1_1
|
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.46
± 0.07
|
| 361 |
EDJ-MED-6e43a462-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)F |
−6.46
± 0.10
|
| 362 |
MIC-UNK-8373f97b-2_2
|
|
c1ccc2c(c1)[C@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 363 |
ALP-POS-90e38439-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.5
± 0.1
|
| 364 |
MIC-UNK-42806bd5-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.4
± 0.1
|
| 365 |
MIC-UNK-8373f97b-4_8
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@H]3NC2=O |
−6.4
± 0.1
|
| 366 |
JAN-GHE-83b26c96-10_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+](C)C |
−6.4
± 0.2
|
| 367 |
MAK-UNK-ffc90da7-9_6
|
|
C[C@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.4
± 0.1
|
| 368 |
SAM-UNK-2684b532-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−6.44
± 0.07
|
| 369 |
MIC-UNK-5a93dd5f-2_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 |
−6.4
± 0.2
|
| 370 |
EDG-MED-0da5ad92-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 |
−6.43
± 0.06
|
| 371 |
VLA-UNK-9a7dc93f-7_2
|
|
CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.41
± 0.09
|
| 372 |
JAN-GHE-f4ca5a00-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 |
−6.4
± 0.1
|
| 373 |
EDJ-MED-49816e9b-2_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C |
−6.39
± 0.09
|
| 374 |
SAM-UNK-2684b532-6_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−6.39
± 0.09
|
| 375 |
TRY-UNI-714a760b-18_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.38
± 0.07
|
| 376 |
MAK-UNK-f203cb68-5_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl |
−6.4
± 0.2
|
| 377 |
MAT-POS-bb423b95-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl |
−6.37
± 0.05
|
| 378 |
VLA-UCB-05e51b3f-3_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C[NH+]3CCN(CC3)C(=O)C |
−6.4
± 0.2
|
| 379 |
EDJ-MED-6e43a462-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)Cl |
−6.4
± 0.1
|
| 380 |
EDJ-MED-ee07cf00-18_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 |
−6.35
± 0.09
|
| 381 |
EDJ-MED-ee07cf00-6_2
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.35
± 0.08
|
| 382 |
JOH-UNI-a38a7bdd-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F |
−6.3
± 0.1
|
| 383 |
MIC-UNK-5a93dd5f-7_6
|
|
CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
| 384 |
JOH-UNI-6fede743-1_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl |
−6.33
± 0.09
|
| 385 |
MAK-UNK-ffc90da7-9_5
|
|
C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.3
± 0.1
|
| 386 |
EDJ-MED-50fe53e8-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.32
± 0.07
|
| 387 |
TRY-UNI-2eddb1ff-4_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.32
± 0.08
|
| 388 |
TRY-UNI-714a760b-6_1
|
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.31
± 0.06
|
| 389 |
MAT-POS-bb423b95-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.31
± 0.10
|
| 390 |
JOH-UNI-a38a7bdd-6_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4C(F)(F)F |
−6.3
± 0.2
|
| 391 |
MAT-POS-f7918075-6_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.29
± 0.07
|
| 392 |
TRY-UNI-714a760b-18_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.29
± 0.07
|
| 393 |
RUB-POS-1325a9ea-20_2
|
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.28
± 0.07
|
| 394 |
MAT-POS-4211dce8-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl |
−6.27
± 0.08
|
| 395 |
MIC-UNK-8373f97b-5_6
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@H]3NC2=O |
−6.3
± 0.2
|
| 396 |
JOH-UNI-a38a7bdd-5_2
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4F |
−6.3
± 0.2
|
| 397 |
JIN-POS-6dc588a4-23_1
|
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl |
−6.24
± 0.08
|
| 398 |
JOH-UNI-50ce7ec3-2_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−6.2
± 0.2
|
| 399 |
MIC-UNK-8373f97b-4_4
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@@H]3NC2=O |
−6.2
± 0.2
|
| 400 |
SAM-UNK-2684b532-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)F |
−6.24
± 0.09
|