| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 201 |
ROB-UNI-daaf9793-4_1
|
|
c1ccc2c(c1)C[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.1
|
| 202 |
MAK-UNK-f203cb68-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl |
−7.3
± 0.2
|
| 203 |
MIC-UNK-5a93dd5f-12_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 |
−7.3
± 0.2
|
| 204 |
JAN-GHE-83b26c96-3_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
−7.25
± 0.09
|
| 205 |
EDJ-MED-c8e7a002-2_1
|
|
COc1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.1
|
| 206 |
MAK-UNK-f203cb68-1_2
|
|
Cc1ccncc1NC(=O)[C@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl |
−7.3
± 0.2
|
| 207 |
MAT-POS-bb423b95-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 |
−7.25
± 0.04
|
| 208 |
EDJ-MED-ee07cf00-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl |
−7.25
± 0.09
|
| 209 |
PET-UNK-7f7e354d-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cco3 |
−7.24
± 0.08
|
| 210 |
EDG-MED-0da5ad92-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](CO)c2cccc(c2)Cl |
−7.24
± 0.10
|
| 211 |
RIT-UNK-fa3975ff-1_2
|
|
COc1ccnc(c1)NC(=O)[C@H](C#N)c2cccc(c2)Cl |
−7.2
± 0.1
|
| 212 |
EDJ-MED-97c1bf5c-1_1
|
|
COc1n[nH]c2n1cnc(=O)c2NC(=O)Cc3cccc(c3)Cl |
−7.2
± 0.1
|
| 213 |
MIC-UNK-5a93dd5f-3_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−7.2
± 0.2
|
| 214 |
ADA-UNI-f8e79267-10_2
|
|
C[NH2+]CCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−7.2
± 0.3
|
| 215 |
MIC-UNK-8373f97b-4_4
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2[C@H]3CCCC[C@@H]3NC2=O |
−7.2
± 0.2
|
| 216 |
JIN-POS-6dc588a4-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F |
−7.17
± 0.06
|
| 217 |
BEN-DND-1e24cf73-7_1
|
|
Cc1[nH+]cc(n1c2cccc(c2)OC)NC(=O)Cc3cccc(c3)Cl |
−7.2
± 0.2
|
| 218 |
MAK-UNK-ffc90da7-9_1
|
|
C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−7.2
± 0.1
|
| 219 |
VLA-UNK-9a7dc93f-7_2
|
|
CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.16
± 0.09
|
| 220 |
MIC-UNK-5a93dd5f-3_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−7.1
± 0.2
|
| 221 |
EDJ-MED-a364e151-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 |
−7.14
± 0.08
|
| 222 |
ROB-UNI-daaf9793-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−7.14
± 0.09
|
| 223 |
ADA-UNI-f8e79267-10_1
|
|
C[NH2+]CCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−7.1
± 0.2
|
| 224 |
MIC-UNK-5a93dd5f-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−7.1
± 0.2
|
| 225 |
PET-UNK-8df914d1-3_1
|
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl |
−7.14
± 0.09
|
| 226 |
JAN-GHE-5a013bed-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnns2 |
−7.1
± 0.1
|
| 227 |
JIN-POS-6dc588a4-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cc3nccn3cn2 |
−7.13
± 0.09
|
| 228 |
PET-UNK-f92d7c0c-8_1
|
|
c1ccc2c(c1)COC[C@H]2NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 229 |
RUB-POS-1325a9ea-4_1
|
|
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−7.11
± 0.06
|
| 230 |
NAU-LAT-e1818702-8_1
|
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 231 |
JAN-GHE-83b26c96-4_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−7.10
± 0.10
|
| 232 |
NAU-LAT-e1818702-4_1
|
|
c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F |
−7.1
± 0.1
|
| 233 |
RUB-POS-1325a9ea-20_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−7.08
± 0.07
|
| 234 |
EDJ-MED-ee07cf00-6_1
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.08
± 0.09
|
| 235 |
MAK-UNK-f203cb68-12_1
|
|
Cc1cc(ncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−7.1
± 0.2
|
| 236 |
MAK-UNK-f203cb68-3_2
|
|
Cc1ccncc1NC(=O)C[C@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−7.1
± 0.2
|
| 237 |
MIC-UNK-5a93dd5f-2_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 |
−7.1
± 0.2
|
| 238 |
MAK-UNK-ffc90da7-9_2
|
|
C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−7.1
± 0.1
|
| 239 |
JIN-POS-6dc588a4-18_1
|
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−7.04
± 0.09
|
| 240 |
RUB-POS-1325a9ea-17_1
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)Cc3cccc(c3)Cl |
−7.04
± 0.04
|
| 241 |
PET-UNK-f92d7c0c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 |
−7.04
± 0.10
|
| 242 |
JIN-POS-6dc588a4-24_1
|
|
c1ccc2c(c1)c(cnc2C#N)NC(=O)Cc3cccc(c3)Cl |
−7.03
± 0.06
|
| 243 |
BAR-COM-0f94fc3d-38_1
|
|
CC[C@@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−7.02
± 0.09
|
| 244 |
PET-UNK-f4e47ebd-2_1
|
|
COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl |
−7.01
± 0.10
|
| 245 |
EDJ-MED-a364e151-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 |
−7.00
± 0.09
|
| 246 |
PET-UNK-158bee2a-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 |
−6.99
± 0.08
|
| 247 |
EDJ-MED-00c1612e-1_1
|
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.99
± 0.07
|
| 248 |
MAK-UNK-f203cb68-12_2
|
|
Cc1cc(ncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−7.0
± 0.2
|
| 249 |
MAT-POS-1e5f28a7-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC |
−6.96
± 0.08
|
| 250 |
RUB-POS-1325a9ea-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 |
−6.96
± 0.06
|
| 251 |
MAK-UNK-ffc90da7-8_1
|
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 252 |
RAL-THA-2d450e86-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl |
−6.96
± 0.06
|
| 253 |
JOH-UNI-50ce7ec3-1_1
|
|
C=CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−7.0
± 0.2
|
| 254 |
SAM-UNK-2684b532-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.95
± 0.08
|
| 255 |
EDJ-MED-c8e7a002-3_1
|
|
COc1ccc2c(c1)[nH]nc2NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.2
|
| 256 |
RAL-THA-2d450e86-19_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl |
−6.94
± 0.04
|
| 257 |
TRY-UNI-2eddb1ff-4_1
|
|
Cc1ccncc1NC(=O)[C@@H](C)c2cccc(c2)Cl |
−6.94
± 0.08
|
| 258 |
RUB-POS-1325a9ea-16_1
|
|
c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.93
± 0.10
|
| 259 |
MIC-UNK-5a93dd5f-1_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 |
−6.9
± 0.2
|
| 260 |
JIN-POS-6dc588a4-23_1
|
|
COc1c2ccccc2c(cn1)NC(=O)Cc3cccc(c3)Cl |
−6.92
± 0.08
|
| 261 |
RUB-POS-1325a9ea-9_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.1
|
| 262 |
EDJ-MED-ee07cf00-1_2
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.90
± 0.09
|
| 263 |
MAK-UNK-6ca90168-23_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N |
−6.90
± 0.09
|
| 264 |
NAU-LAT-a5c7d7cb-6_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 |
−6.9
± 0.2
|
| 265 |
ANN-UNI-98d2bf15-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−6.88
± 0.09
|
| 266 |
MIC-UNK-8373f97b-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@@H]3NC2=O |
−6.9
± 0.1
|
| 267 |
NAU-LAT-e1818702-7_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl |
−6.9
± 0.1
|
| 268 |
EDJ-MED-ee07cf00-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−6.85
± 0.09
|
| 269 |
JOH-UNI-3fc3434e-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−6.8
± 0.2
|
| 270 |
BAR-COM-ebf5acce-14_1
|
|
Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 271 |
MAT-POS-14ad9fe9-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 |
−6.84
± 0.06
|
| 272 |
MAT-POS-f7918075-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nc[nH]3 |
−6.82
± 0.07
|
| 273 |
JOH-UNI-a38a7bdd-5_2
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@H]4C[C@@H]4F |
−6.8
± 0.2
|
| 274 |
EDJ-MED-49816e9b-2_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C |
−6.79
± 0.09
|
| 275 |
MIC-UNK-fc94cdb5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2=O |
−6.8
± 0.2
|
| 276 |
PET-UNK-f92d7c0c-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCOC2 |
−6.8
± 0.1
|
| 277 |
TRY-UNI-2eddb1ff-5_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.76
± 0.09
|
| 278 |
DAR-DIA-076fb6ea-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S |
−6.8
± 0.1
|
| 279 |
PET-UNK-b1ef24dc-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 |
−6.76
± 0.06
|
| 280 |
DAR-DIA-076fb6ea-12_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C[NH+]4CCCCC4 |
−6.8
± 0.2
|
| 281 |
MAK-UNK-f203cb68-9_1
|
|
Cc1ccncc1NC(=O)[C@@](C)(c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−6.7
± 0.2
|
| 282 |
MIC-UNK-5a93dd5f-9_7
|
|
CN(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.7
± 0.2
|
| 283 |
EDJ-MED-ee07cf00-18_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 |
−6.72
± 0.09
|
| 284 |
EDJ-MED-6e43a462-13_1
|
|
CN(C)c1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 285 |
JAG-UCB-a3ef7265-2_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl |
−6.7
± 0.1
|
| 286 |
MAT-POS-e1b5ac6b-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.71
± 0.09
|
| 287 |
EDJ-MED-ee07cf00-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.70
± 0.09
|
| 288 |
ROB-UNI-daaf9793-3_1
|
|
c1ccc2c(c1)cc(cc2O)NC(=O)Cc3cccc(c3)Cl |
−6.69
± 0.08
|
| 289 |
MIC-UNK-5a93dd5f-2_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 |
−6.7
± 0.2
|
| 290 |
MIC-UNK-5a93dd5f-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 |
−6.7
± 0.2
|
| 291 |
JIN-POS-6dc588a4-7_1
|
|
c1ccc2c(c1)c(ncn2)NC(=O)Cc3cccc(c3)Cl |
−6.7
± 0.1
|
| 292 |
JIN-POS-6dc588a4-21_1
|
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl |
−6.66
± 0.07
|
| 293 |
ALP-POS-95b75b4d-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.65
± 0.08
|
| 294 |
TRY-UNI-714a760b-18_2
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.65
± 0.07
|
| 295 |
PET-UNK-158bee2a-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−6.64
± 0.08
|
| 296 |
SAM-UNK-2684b532-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−6.6
± 0.1
|
| 297 |
JOH-UNI-a38a7bdd-2_1
|
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 298 |
MAT-POS-3cc264b0-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.63
± 0.09
|
| 299 |
MAT-POS-bb423b95-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl |
−6.63
± 0.07
|
| 300 |
ALP-POS-95b75b4d-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.63
± 0.07
|