| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
MIC-UNK-66895286-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]nc2 |
−6.6
± 0.1
|
| 302 |
EDJ-MED-c8e7a002-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccc3F)[nH]n2 |
−6.6
± 0.1
|
| 303 |
MAK-UNK-f203cb68-3_1
|
|
Cc1ccncc1NC(=O)C[C@@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−6.6
± 0.2
|
| 304 |
EDJ-MED-cf4b0d25-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 |
−6.60
± 0.07
|
| 305 |
EDJ-MED-a364e151-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3 |
−6.60
± 0.08
|
| 306 |
JAN-GHE-83b26c96-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.59
± 0.08
|
| 307 |
EDG-MED-0da5ad92-21_1
|
|
Cc1c(cn[nH]1)NC(=O)Cc2cccc(c2)Cl |
−6.6
± 0.1
|
| 308 |
JIN-POS-6dc588a4-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 |
−6.58
± 0.06
|
| 309 |
ALP-POS-8b8a49e1-7_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCC(=O)C2 |
−6.6
± 0.2
|
| 310 |
JAG-UCB-a3ef7265-9_1
|
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl |
−6.6
± 0.1
|
| 311 |
EDJ-MED-ee07cf00-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−6.56
± 0.09
|
| 312 |
MAT-POS-4211dce8-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 313 |
EDJ-MED-ee07cf00-4_4
|
|
C[C@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−6.55
± 0.08
|
| 314 |
MAT-POS-f7918075-6_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.54
± 0.07
|
| 315 |
MIC-UNK-d935700b-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 |
−6.5
± 0.1
|
| 316 |
MIC-UNK-42806bd5-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.5
± 0.1
|
| 317 |
VLA-UNK-4cf5aa07-2_1
|
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl |
−6.52
± 0.08
|
| 318 |
VLA-UNK-4cf5aa07-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−6.51
± 0.08
|
| 319 |
MAT-POS-bb423b95-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.51
± 0.08
|
| 320 |
EDJ-MED-50fe53e8-3_1
|
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.51
± 0.09
|
| 321 |
MAT-POS-afd4d4fd-1_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.50
± 0.05
|
| 322 |
JIN-POS-6dc588a4-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 |
−6.50
± 0.08
|
| 323 |
ALP-POS-8b8a49e1-6_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.49
± 0.07
|
| 324 |
ALP-POS-3fc1724e-8_1
|
|
c1ccc2c(c1)[nH]c(n2)NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−6.5
± 0.2
|
| 325 |
SAM-UNK-2684b532-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−6.49
± 0.07
|
| 326 |
MAK-UNK-ffc90da7-9_8
|
|
C[C@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.1
|
| 327 |
MAK-UNK-ffc90da7-9_4
|
|
C[C@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.1
|
| 328 |
RUB-POS-1325a9ea-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 |
−6.47
± 0.08
|
| 329 |
MAT-POS-0bc33984-2_1
|
|
C[C@@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl |
−6.5
± 0.1
|
| 330 |
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
|
| 331 |
TRY-UNI-714a760b-6_1
|
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.47
± 0.07
|
| 332 |
EDJ-MED-c8e7a002-6_1
|
|
Cc1c2c([nH]nc2n(n1)C)NC(=O)Cc3cccc(c3)Cl |
−6.46
± 0.10
|
| 333 |
MAK-UNK-ffc90da7-9_5
|
|
C[C@@H]1[C@@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.5
± 0.2
|
| 334 |
EDJ-MED-ee07cf00-17_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.45
± 0.09
|
| 335 |
ALP-POS-8b8a49e1-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCC(=O)C2 |
−6.4
± 0.2
|
| 336 |
JIN-POS-6dc588a4-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 |
−6.45
± 0.10
|
| 337 |
ADA-UNI-f8e79267-11_2
|
|
C[NH2+]CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.4
± 0.1
|
| 338 |
JIN-POS-6dc588a4-15_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 |
−6.44
± 0.08
|
| 339 |
MIC-UNK-5a93dd5f-9_5
|
|
CN(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 340 |
MAT-POS-a13804f0-1_3
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.43
± 0.08
|
| 341 |
EDJ-MED-ee07cf00-6_3
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.43
± 0.08
|
| 342 |
JAN-GHE-83b26c96-10_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)[NH+](C)C |
−6.4
± 0.2
|
| 343 |
MAT-POS-bb423b95-5_1
|
|
CC(C)c1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.42
± 0.07
|
| 344 |
MIC-UNK-5a93dd5f-10_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.2
|
| 345 |
SAM-UNK-2684b532-7_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−6.40
± 0.07
|
| 346 |
EDJ-MED-ee07cf00-13_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.4
± 0.2
|
| 347 |
MIC-UNK-d36ab305-1_2
|
|
CC(=O)Nc1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.1
|
| 348 |
RUB-POS-1325a9ea-18_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)F |
−6.38
± 0.07
|
| 349 |
MIC-UNK-5a93dd5f-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.4
± 0.2
|
| 350 |
JOH-UNI-a38a7bdd-8_3
|
|
Cc1ccncc1N(C[C@@H]2C[C@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 351 |
JAN-GHE-83b26c96-8_2
|
|
CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−6.33
± 0.07
|
| 352 |
MAT-POS-199e2e7c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 |
−6.33
± 0.06
|
| 353 |
MIC-UNK-6ab519a7-1_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
| 354 |
DAR-DIA-076fb6ea-3_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 355 |
EDG-MED-0da5ad92-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2 |
−6.31
± 0.06
|
| 356 |
JIN-POS-6dc588a4-19_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−6.31
± 0.09
|
| 357 |
WIL-UNI-2e73223c-4_1
|
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl |
−6.3
± 0.2
|
| 358 |
MAK-UNK-f203cb68-4_1
|
|
Cc1ccncc1NC(=O)Cc2ccncc2NC(=O)[C@@H](C)c3cccc(c3)Cl |
−6.3
± 0.2
|
| 359 |
MAK-UNK-ffc90da7-9_7
|
|
C[C@@H]1[C@H](CCO1)SC[C@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.3
± 0.1
|
| 360 |
JOH-UNI-50ce7ec3-5_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F |
−6.3
± 0.2
|
| 361 |
JIN-POS-6dc588a4-9_1
|
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.29
± 0.06
|
| 362 |
RUB-POS-1325a9ea-22_1
|
|
c1ccc2c(c1)C(=[NH+]C2=O)NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.1
|
| 363 |
EDJ-MED-6e43a462-1_1
|
|
COc1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.1
|
| 364 |
MIC-UNK-5a93dd5f-7_8
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.2
|
| 365 |
RUB-POS-1325a9ea-20_2
|
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl |
−6.25
± 0.07
|
| 366 |
EDJ-MED-6e43a462-12_1
|
|
CNc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 367 |
RIT-UNK-fa3975ff-1_1
|
|
COc1ccnc(c1)NC(=O)[C@@H](C#N)c2cccc(c2)Cl |
−6.2
± 0.1
|
| 368 |
MIC-UNK-4c7b8ba7-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCNC2=O |
−6.2
± 0.1
|
| 369 |
MIC-UNK-fc94cdb5-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2=O |
−6.2
± 0.1
|
| 370 |
PET-UNK-a692de38-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N |
−6.2
± 0.1
|
| 371 |
JIN-POS-6dc588a4-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−6.23
± 0.09
|
| 372 |
ALP-POS-8b8a49e1-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.2
± 0.1
|
| 373 |
NAU-LAT-e1818702-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−6.2
± 0.1
|
| 374 |
EDG-MED-0da5ad92-15_1
|
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl |
−6.21
± 0.10
|
| 375 |
MAT-POS-fce787c2-1_1
|
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.21
± 0.07
|
| 376 |
ALP-POS-ddb41b15-9_1
|
|
COc1cccc(c1)[C@@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−6.2
± 0.2
|
| 377 |
SAM-UNK-2684b532-5_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−6.19
± 0.10
|
| 378 |
JIN-POS-6dc588a4-3_1
|
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.18
± 0.08
|
| 379 |
JAN-GHE-83b26c96-1_2
|
|
CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
−6.2
± 0.1
|
| 380 |
PET-UNK-ac320b15-4_1
|
|
c1cc(cc(c1)Cl)[C@@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 |
−6.2
± 0.2
|
| 381 |
JOH-UNI-a38a7bdd-6_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4C(F)(F)F |
−6.2
± 0.2
|
| 382 |
EDJ-MED-7bb79bc5-1_1
|
|
COc1c(c2n[nH]c(=O)n2cn1)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.1
|
| 383 |
MIC-UNK-5a93dd5f-5_5
|
|
CC(=O)N[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 384 |
MIC-UNK-8373f97b-5_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@@H]3CCC[C@@H]3NC2=O |
−6.2
± 0.1
|
| 385 |
EDJ-MED-6e43a462-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)F |
−6.2
± 0.1
|
| 386 |
BRU-CON-67e07230-1_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 |
−6.2
± 0.1
|
| 387 |
EDG-MED-0da5ad92-16_1
|
|
Cc1cnncc1NC(=O)Cc2cccc(c2)Cl |
−6.15
± 0.10
|
| 388 |
JIN-POS-6dc588a4-20_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]cc3c2NCCC3 |
−6.15
± 0.08
|
| 389 |
MIC-UNK-5a93dd5f-7_6
|
|
CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.3
|
| 390 |
JAG-UCB-a3ef7265-8_1
|
|
Cc1c(c(n(n1)C)OC)NC(=O)Cc2cccc(c2Cl)Cl |
−6.1
± 0.1
|
| 391 |
ALP-POS-95b75b4d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N |
−6.1
± 0.1
|
| 392 |
JAN-GHE-83b26c96-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C |
−6.1
± 0.1
|
| 393 |
NAU-LAT-e1818702-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncn2C3CC3 |
−6.1
± 0.1
|
| 394 |
JOH-UNI-ee5ed7c8-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 395 |
MAK-UNK-ffc90da7-1_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.1
± 0.2
|
| 396 |
VLA-UCB-05e51b3f-16_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 397 |
DAR-DIA-56cf811e-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N |
−6.1
± 0.1
|
| 398 |
MIC-UNK-8373f97b-5_3
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCC[C@@H]3NC2=O |
−6.1
± 0.1
|
| 399 |
ALP-POS-90e38439-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC2=O |
−6.1
± 0.1
|
| 400 |
MIC-UNK-8373f97b-2_2
|
|
c1ccc2c(c1)[C@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.2
|