| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 301 |
MAK-UNK-ffc90da7-9_3
|
|
C[C@@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.6
± 0.2
|
| 302 |
MAK-UNK-ffc90da7-8_1
|
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.2
|
| 303 |
MIC-UNK-8373f97b-5_4
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCC[C@@H]3NC2=O |
−6.6
± 0.2
|
| 304 |
ANN-UNI-98d2bf15-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−6.6
± 0.1
|
| 305 |
MAT-POS-e1b5ac6b-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 306 |
MAT-POS-199e2e7c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCC3 |
−6.57
± 0.07
|
| 307 |
MAT-POS-f7918075-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−6.6
± 0.1
|
| 308 |
JAN-GHE-83b26c96-8_2
|
|
CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−6.55
± 0.08
|
| 309 |
EDJ-MED-ee07cf00-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−6.55
± 0.09
|
| 310 |
PET-UNK-f92d7c0c-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 |
−6.5
± 0.1
|
| 311 |
PET-UNK-158bee2a-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.1
|
| 312 |
ALP-POS-95b75b4d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2S(=O)(=O)N |
−6.5
± 0.1
|
| 313 |
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
± 0.1
|
| 314 |
MIC-UNK-67d4a29a-3_1
|
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 315 |
DAR-DIA-076fb6ea-13_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+](C)C |
−6.5
± 0.2
|
| 316 |
JIN-POS-6dc588a4-7_1
|
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.1
|
| 317 |
EDJ-MED-a364e151-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 |
−6.5
± 0.1
|
| 318 |
JOH-UNI-a38a7bdd-8_1
|
|
Cc1ccncc1N(C[C@@H]2C[C@@H]2C(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.1
|
| 319 |
PET-UNK-b1ef24dc-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 |
−6.50
± 0.07
|
| 320 |
JOH-UNI-a38a7bdd-6_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4C(F)(F)F |
−6.5
± 0.2
|
| 321 |
JAN-GHE-5a013bed-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnns2 |
−6.5
± 0.1
|
| 322 |
ALP-POS-a9ad2217-2_2
|
|
CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−6.5
± 0.2
|
| 323 |
JIN-POS-6dc588a4-9_1
|
|
c1ccn2c(c1)c(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.48
± 0.07
|
| 324 |
PET-UNK-8df914d1-3_1
|
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl |
−6.5
± 0.1
|
| 325 |
JOH-UNI-a38a7bdd-9_4
|
|
Cc1ccncc1N(C[C@H]2C[C@H]2F)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 326 |
PET-UNK-f92d7c0c-2_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 327 |
MAK-UNK-f203cb68-5_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2c3ccncc3NC(=O)C)Cl |
−6.5
± 0.5
|
| 328 |
PET-UNK-158bee2a-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 |
−6.5
± 0.1
|
| 329 |
MIC-UNK-08cd9c58-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−6.46
± 0.03
|
| 330 |
PET-UNK-b1ef24dc-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 |
−6.5
± 0.1
|
| 331 |
MIC-UNK-8373f97b-2_1
|
|
c1ccc2c(c1)[C@@](C(=O)N2)(CC(=O)N)NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.3
|
| 332 |
JAN-GHE-f4ca5a00-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 |
−6.4
± 0.2
|
| 333 |
JOH-UNI-3fc3434e-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−6.4
± 0.2
|
| 334 |
PET-UNK-7f7e354d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 |
−6.4
± 0.1
|
| 335 |
MIC-UNK-5a93dd5f-9_6
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.3
|
| 336 |
MAT-POS-1e5f28a7-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC |
−6.43
± 0.08
|
| 337 |
MIC-UNK-5a93dd5f-7_7
|
|
CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.4
± 0.2
|
| 338 |
JAG-UCB-a3ef7265-9_1
|
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl |
−6.4
± 0.1
|
| 339 |
JAG-UCB-a3ef7265-10_1
|
|
Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl |
−6.4
± 0.1
|
| 340 |
JOH-UNI-3fc3434e-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−6.4
± 0.2
|
| 341 |
EDJ-MED-ee07cf00-17_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.40
± 0.09
|
| 342 |
ROB-UNI-daaf9793-4_2
|
|
c1ccc2c(c1)C[C@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.2
|
| 343 |
JIN-POS-6dc588a4-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 |
−6.4
± 0.1
|
| 344 |
SAM-UNK-2684b532-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.4
± 0.1
|
| 345 |
EDJ-MED-cf4b0d25-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 |
−6.38
± 0.09
|
| 346 |
DAR-DIA-076fb6ea-11_1
|
|
C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.4
± 0.3
|
| 347 |
ALP-POS-8b8a49e1-5_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−6.4
± 0.2
|
| 348 |
JIN-POS-6dc588a4-18_1
|
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−6.4
± 0.2
|
| 349 |
ROB-UNI-daaf9793-2_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 350 |
DAR-DIA-56cf811e-5_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C(F)(F)F |
−6.3
± 0.3
|
| 351 |
MAT-POS-bb423b95-7_1
|
|
CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.33
± 0.09
|
| 352 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.3
± 0.3
|
| 353 |
EDJ-MED-ee07cf00-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 |
−6.33
± 0.09
|
| 354 |
EDJ-MED-c8e7a002-3_1
|
|
COc1ccc2c(c1)[nH]nc2NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 355 |
DAR-DIA-076fb6ea-12_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C[NH+]4CCCCC4 |
−6.3
± 0.3
|
| 356 |
DAR-DIA-076fb6ea-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C |
−6.3
± 0.2
|
| 357 |
SAM-UNK-2684b532-5_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−6.3
± 0.2
|
| 358 |
AGN-NEW-c7b24fe3-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N |
−6.3
± 0.1
|
| 359 |
JAN-GHE-83b26c96-4_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.3
± 0.1
|
| 360 |
MAT-POS-f7918075-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nc[nH]3 |
−6.31
± 0.07
|
| 361 |
DAR-DIA-076fb6ea-9_1
|
|
c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−6.3
± 0.3
|
| 362 |
EDG-MED-0da5ad92-13_1
|
|
Cc1ccc(cn1)NC(=O)Cc2cccc(c2)Cl |
−6.3
± 0.1
|
| 363 |
EDJ-MED-ee07cf00-1_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.29
± 0.09
|
| 364 |
MAT-POS-f7918075-6_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.28
± 0.04
|
| 365 |
BAR-COM-0f94fc3d-38_2
|
|
CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−6.3
± 0.2
|
| 366 |
MIC-UNK-67d4a29a-4_1
|
|
CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 367 |
BAR-COM-ebf5acce-4_1
|
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 368 |
TRY-UNI-2eddb1ff-5_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.3
± 0.1
|
| 369 |
MAK-UNK-6ca90168-23_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N |
−6.26
± 0.10
|
| 370 |
NAU-LAT-a5c7d7cb-14_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.3
± 0.2
|
| 371 |
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
|
| 372 |
DAR-DIA-56cf811e-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C#N |
−6.2
± 0.2
|
| 373 |
MIC-UNK-d935700b-1_1
|
|
Cc1c(cn[nH]c1=O)NC(=O)Cc2cccc(c2)Cl |
−6.2
± 0.1
|
| 374 |
PET-UNK-e8c7a26f-2_1
|
|
C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl |
−6.2
± 0.2
|
| 375 |
NAU-LAT-a5c7d7cb-13_1
|
|
c1ccc2c(c1)[C@@H](C(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.2
|
| 376 |
ALP-POS-8b8a49e1-6_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.22
± 0.08
|
| 377 |
SAD-SAT-1b030f84-3_1
|
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N |
−6.2
± 0.2
|
| 378 |
MIC-UNK-5a93dd5f-12_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−6.2
± 0.2
|
| 379 |
JIN-POS-6dc588a4-3_1
|
|
COc1ccncc1NC(=O)Cc2cccc(c2)Cl |
−6.21
± 0.08
|
| 380 |
JAN-GHE-83b26c96-8_1
|
|
CCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−6.20
± 0.09
|
| 381 |
EDJ-MED-c8e7a002-2_1
|
|
COc1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.2
± 0.2
|
| 382 |
JAN-GHE-f4ca5a00-19_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−6.2
± 0.2
|
| 383 |
EDG-MED-0da5ad92-15_1
|
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl |
−6.2
± 0.1
|
| 384 |
ADA-UNI-f8e79267-10_1
|
|
C[NH2+]CCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.2
± 0.3
|
| 385 |
EDJ-MED-6e43a462-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2ccnc3 |
−6.1
± 0.2
|
| 386 |
NAU-LAT-e1818702-8_1
|
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.2
|
| 387 |
JOH-UNI-ee5ed7c8-7_2
|
|
CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl |
−6.1
± 0.2
|
| 388 |
EDJ-MED-a364e151-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 |
−6.1
± 0.1
|
| 389 |
MAT-POS-bb423b95-6_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−6.1
± 0.1
|
| 390 |
TRY-UNI-2eddb1ff-4_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.1
± 0.1
|
| 391 |
TRY-UNI-714a760b-18_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.09
± 0.08
|
| 392 |
EDJ-MED-50fe53e8-2_1
|
|
c1ccc2c(c1)c(cnn2)NC(=O)Cc3cccc(c3)Cl |
−6.08
± 0.05
|
| 393 |
PET-UNK-f92d7c0c-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 |
−6.1
± 0.2
|
| 394 |
MIC-UNK-5a93dd5f-12_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−6.1
± 0.2
|
| 395 |
MAT-POS-0bc33984-2_2
|
|
C[C@]1(CCNC1=O)NC(=O)Cc2cccc(c2)Cl |
−6.0
± 0.2
|
| 396 |
EDG-MED-0da5ad92-14_1
|
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−6.0
± 0.1
|
| 397 |
JIN-POS-6dc588a4-19_1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 398 |
VLA-UCB-00f2c2b3-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccc3c2cn[nH]3 |
−6.0
± 0.1
|
| 399 |
MAT-POS-3cc264b0-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.1
|
| 400 |
MAK-UNK-6ca90168-24_1
|
|
Cc1ccncc1NC(=O)C(=O)c2cccc(c2)Cl |
−6.0
± 0.1
|