| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
MAK-UNK-6ca90168-23_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N |
−6.5
± 0.1
|
| 302 |
TRY-UNI-714a760b-15_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)N |
−6.5
± 0.1
|
| 303 |
MAT-POS-199e2e7c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 |
−6.51
± 0.07
|
| 304 |
MAT-POS-f7918075-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nc[nH]3 |
−6.51
± 0.08
|
| 305 |
RUB-POS-1325a9ea-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 |
−6.51
± 0.08
|
| 306 |
MIC-UNK-5a93dd5f-9_6
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.3
|
| 307 |
EDJ-MED-ee07cf00-6_1
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.48
± 0.09
|
| 308 |
ROB-UNI-daaf9793-2_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.3
|
| 309 |
NAU-LAT-a5c7d7cb-14_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 310 |
MIC-UNK-5a93dd5f-7_8
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.5
± 0.2
|
| 311 |
MIC-UNK-13557a72-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2C[NH+]3CCC2CC3 |
−6.5
± 0.2
|
| 312 |
ALP-POS-8b8a49e1-6_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.45
± 0.08
|
| 313 |
EDJ-MED-ee07cf00-6_4
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.45
± 0.09
|
| 314 |
RUB-POS-1325a9ea-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ocn3 |
−6.4
± 0.1
|
| 315 |
MAK-UNK-ffc90da7-4_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 316 |
JOH-UNI-a38a7bdd-4_1
|
|
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl |
−6.4
± 0.2
|
| 317 |
MIC-UNK-d935700b-1_1
|
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl |
−6.4
± 0.2
|
| 318 |
MAK-UNK-ffc90da7-8_1
|
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.2
|
| 319 |
WIL-UNI-2e73223c-4_1
|
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl |
−6.4
± 0.3
|
| 320 |
ADA-UNI-f8e79267-8_2
|
|
CS(=O)(=O)NCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.4
± 0.2
|
| 321 |
DAR-DIA-076fb6ea-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC |
−6.4
± 0.2
|
| 322 |
JIN-POS-6dc588a4-7_1
|
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.1
|
| 323 |
EDJ-MED-50fe53e8-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.39
± 0.08
|
| 324 |
MIC-UNK-5a93dd5f-3_10
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−6.4
± 0.2
|
| 325 |
EDJ-MED-976da9a6-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCC3 |
−6.39
± 0.08
|
| 326 |
MIC-UNK-5a93dd5f-12_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−6.4
± 0.2
|
| 327 |
MIC-UNK-d36ab305-1_2
|
|
CC(=O)Nc1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.2
|
| 328 |
JOH-UNI-6fede743-1_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.1
|
| 329 |
JIN-POS-6dc588a4-9_1
|
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.38
± 0.08
|
| 330 |
SAM-UNK-2684b532-7_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−6.4
± 0.1
|
| 331 |
EDG-MED-0da5ad92-15_1
|
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl |
−6.4
± 0.1
|
| 332 |
MAT-POS-bb423b95-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.33
± 0.09
|
| 333 |
JAN-GHE-83b26c96-15_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−6.3
± 0.2
|
| 334 |
MIC-UNK-5a93dd5f-3_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−6.3
± 0.1
|
| 335 |
MAT-POS-8293a91a-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−6.30
± 0.09
|
| 336 |
MIC-UNK-5a93dd5f-3_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−6.3
± 0.2
|
| 337 |
EDJ-MED-c8e7a002-4_1
|
|
Cc1ccn2cnnc2c1NC(=O)Cc3cccc(c3)Cl |
−6.29
± 0.08
|
| 338 |
PET-UNK-8df914d1-3_1
|
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl |
−6.3
± 0.1
|
| 339 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 340 |
DAR-DIA-076fb6ea-13_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+](C)C |
−6.3
± 0.3
|
| 341 |
SAM-UNK-2684b532-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F |
−6.27
± 0.07
|
| 342 |
JIN-POS-6dc588a4-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc[nH]3 |
−6.3
± 0.1
|
| 343 |
MIC-UNK-42806bd5-2_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−6.3
± 0.2
|
| 344 |
MIC-UNK-42806bd5-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.2
± 0.2
|
| 345 |
TRY-UNI-2eddb1ff-5_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.2
± 0.1
|
| 346 |
BAR-COM-0f94fc3d-38_2
|
|
CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−6.2
± 0.1
|
| 347 |
MAK-UNK-ffc90da7-4_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.3
|
| 348 |
JOH-UNI-ee5ed7c8-4_1
|
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.2
|
| 349 |
ALP-POS-95b75b4d-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.22
± 0.07
|
| 350 |
JOH-UNI-a38a7bdd-6_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@@H]4C(F)(F)F |
−6.2
± 0.2
|
| 351 |
JAN-GHE-83b26c96-1_1
|
|
CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
−6.2
± 0.2
|
| 352 |
MAK-UNK-ffc90da7-9_1
|
|
C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.2
± 0.1
|
| 353 |
EDJ-MED-ee07cf00-1_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.22
± 0.09
|
| 354 |
JAN-GHE-83b26c96-23_1
|
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F |
−6.2
± 0.1
|
| 355 |
ALP-POS-8b8a49e1-5_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−6.2
± 0.2
|
| 356 |
EDJ-MED-6e43a462-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cncc3 |
−6.2
± 0.2
|
| 357 |
MIC-UNK-8373f97b-5_4
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@@H]3NC2=O |
−6.2
± 0.2
|
| 358 |
JAN-GHE-f4ca5a00-19_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−6.2
± 0.2
|
| 359 |
JAN-GHE-83b26c96-4_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.18
± 0.08
|
| 360 |
JIN-POS-6dc588a4-3_1
|
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.17
± 0.08
|
| 361 |
PET-UNK-7f7e354d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 |
−6.17
± 0.10
|
| 362 |
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
|
| 363 |
MAT-POS-f7918075-6_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.16
± 0.04
|
| 364 |
PET-UNK-1320d94d-23_1
|
|
CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 |
−6.2
± 0.2
|
| 365 |
JOH-UNI-abfda500-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−6.1
± 0.1
|
| 366 |
MIC-UNK-5a93dd5f-9_5
|
|
CN(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.3
|
| 367 |
DAR-DIA-076fb6ea-11_1
|
|
C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.1
± 0.3
|
| 368 |
NAU-LAT-a5c7d7cb-14_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.3
|
| 369 |
EDJ-MED-50fe53e8-2_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.10
± 0.04
|
| 370 |
BEN-DND-02317c5c-8_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 371 |
JIN-POS-6dc588a4-20_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]cc3c2NCCC3 |
−6.08
± 0.09
|
| 372 |
ALP-POS-95b75b4d-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.1
± 0.1
|
| 373 |
MIC-UNK-50cce87d-4_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.2
|
| 374 |
MIC-UNK-5a93dd5f-12_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.1
± 0.2
|
| 375 |
JIN-POS-6dc588a4-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 |
−6.0
± 0.1
|
| 376 |
JIN-POS-6dc588a4-24_1
|
|
c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl |
−6.03
± 0.08
|
| 377 |
JAG-UCB-a3ef7265-9_1
|
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl |
−6.0
± 0.1
|
| 378 |
EDJ-MED-a364e151-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 |
−6.0
± 0.1
|
| 379 |
EDJ-MED-49816e9b-5_1
|
|
Cc1c(n(nn1)C)NC(=O)Cc2cccc(c2)Cl |
−6.0
± 0.2
|
| 380 |
PET-UNK-f92d7c0c-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 |
−6.0
± 0.2
|
| 381 |
PET-UNK-f92d7c0c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 |
−6.0
± 0.1
|
| 382 |
DAR-DIA-076fb6ea-8_1
|
|
C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 383 |
ALP-POS-90e38439-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CC(=O)NC2 |
−6.0
± 0.2
|
| 384 |
DAR-DIA-56cf811e-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C#C |
−6.0
± 0.2
|
| 385 |
TRY-UNI-714a760b-6_1
|
|
Cc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.00
± 0.08
|
| 386 |
JOH-UNI-3fc3434e-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 387 |
JOH-UNI-3fc3434e-4_1
|
|
C#CC(=O)N1CCOc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 388 |
ADA-UNI-f8e79267-11_2
|
|
C[NH2+]CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.0
± 0.2
|
| 389 |
MIC-UNK-5a93dd5f-3_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−6.0
± 0.2
|
| 390 |
PET-UNK-8df914d1-2_1
|
|
c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl |
−5.99
± 0.09
|
| 391 |
ALP-POS-90e38439-1_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 392 |
NAU-LAT-a5c7d7cb-12_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 393 |
EDJ-MED-6e43a462-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cc(cc3)F |
−6.0
± 0.2
|
| 394 |
ROB-UNI-daaf9793-4_2
|
|
c1ccc2c(c1)C[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 395 |
JOH-UNI-ee5ed7c8-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 396 |
EDG-MED-0da5ad92-1_1
|
|
Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl |
−6.0
± 0.2
|
| 397 |
EDG-MED-0da5ad92-17_1
|
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N |
−6.0
± 0.1
|
| 398 |
JIN-POS-6dc588a4-15_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccn3)on2 |
−6.0
± 0.1
|
| 399 |
DAR-DIA-076fb6ea-10_1
|
|
Cc1ccncc1N(C#C[C@@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl |
−6.0
± 0.2
|
| 400 |
SAM-UNK-2684b532-5_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−6.0
± 0.1
|