| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 201 |
JOH-UNI-50ce7ec3-6_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F |
−7.2
± 0.2
|
| 202 |
MAT-POS-afd4d4fd-1_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−7.22
± 0.05
|
| 203 |
MAK-UNK-6ca90168-23_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N |
−7.21
± 0.08
|
| 204 |
EDJ-MED-c8e7a002-1_1
|
|
COc1ccc2c(c1)onc2NC(=O)Cc3cccc(c3)Cl |
−7.2
± 0.1
|
| 205 |
PET-UNK-8df914d1-3_1
|
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl |
−7.21
± 0.09
|
| 206 |
EDJ-MED-a364e151-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 |
−7.20
± 0.08
|
| 207 |
MAK-UNK-f203cb68-3_1
|
|
Cc1ccncc1NC(=O)C[C@@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−7.2
± 0.1
|
| 208 |
EDJ-MED-cf4b0d25-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 |
−7.20
± 0.09
|
| 209 |
RAL-THA-2d450e86-20_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−7.18
± 0.04
|
| 210 |
PET-UNK-1320d94d-21_1
|
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.2
± 0.2
|
| 211 |
SAM-UNK-2684b532-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−7.2
± 0.1
|
| 212 |
PET-UNK-b1ef24dc-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 |
−7.18
± 0.08
|
| 213 |
SAM-UNK-2684b532-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2ccccc2)c3cccc(c3)Cl |
−7.2
± 0.1
|
| 214 |
MAK-UNK-ffc90da7-9_4
|
|
C[C@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−7.2
± 0.1
|
| 215 |
JIN-POS-6dc588a4-17_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cc3nccn3cn2 |
−7.16
± 0.08
|
| 216 |
MIC-UNK-5a93dd5f-3_15
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−7.1
± 0.2
|
| 217 |
MAT-POS-bb423b95-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 |
−7.14
± 0.05
|
| 218 |
ROB-UNI-daaf9793-2_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.2
|
| 219 |
EDJ-MED-ee07cf00-6_1
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.13
± 0.09
|
| 220 |
RUB-POS-1325a9ea-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 |
−7.12
± 0.06
|
| 221 |
SAM-UNK-2684b532-7_1
|
|
C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−7.12
± 0.08
|
| 222 |
JOH-UNI-50ce7ec3-3_1
|
|
C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl |
−7.1
± 0.2
|
| 223 |
PET-UNK-12d8d43f-2_1
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 224 |
EDJ-MED-ee07cf00-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−7.11
± 0.09
|
| 225 |
MAK-UNK-f203cb68-12_2
|
|
Cc1cc(ncc1NC(=O)[C@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−7.1
± 0.2
|
| 226 |
BEN-DND-1e24cf73-3_1
|
|
Cc1[nH+]cc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 227 |
JIN-POS-6dc588a4-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 |
−7.07
± 0.09
|
| 228 |
EDJ-MED-6e43a462-13_1
|
|
CN(C)c1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 229 |
ALP-POS-8b8a49e1-7_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCC(=O)C2 |
−7.1
± 0.1
|
| 230 |
NAU-LAT-e1818702-8_1
|
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 231 |
ADA-UNI-f8e79267-11_2
|
|
C[NH2+]CC[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−7.1
± 0.1
|
| 232 |
JAN-GHE-83b26c96-7_1
|
|
Cc1c(cncn1)NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−7.1
± 0.1
|
| 233 |
MAT-POS-afd4d4fd-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl |
−7.05
± 0.05
|
| 234 |
MIC-UNK-5a93dd5f-9_8
|
|
CN(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.0
± 0.2
|
| 235 |
RUB-POS-1325a9ea-17_1
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)Cc3cccc(c3)Cl |
−7.04
± 0.03
|
| 236 |
PET-UNK-b1ef24dc-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 |
−7.04
± 0.06
|
| 237 |
TRY-UNI-2eddb1ff-5_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−7.0
± 0.1
|
| 238 |
MAT-POS-bb423b95-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 |
−7.02
± 0.06
|
| 239 |
JOH-UNI-3fc3434e-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 240 |
MIC-UNK-50cce87d-4_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 241 |
JIN-POS-6dc588a4-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccn3 |
−7.01
± 0.06
|
| 242 |
NAU-LAT-e1818702-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−7.00
± 0.09
|
| 243 |
AGN-NEW-c7b24fe3-5_1
|
|
C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−7.00
± 0.09
|
| 244 |
RUB-POS-1325a9ea-4_1
|
|
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.99
± 0.07
|
| 245 |
JAN-GHE-83b26c96-1_1
|
|
CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
−7.0
± 0.1
|
| 246 |
TRY-UNI-714a760b-3_1
|
|
Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N |
−6.96
± 0.06
|
| 247 |
MAT-POS-f7918075-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nc[nH]3 |
−6.95
± 0.06
|
| 248 |
RUB-POS-1325a9ea-20_1
|
|
c1ccc2c(c1)COC[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−6.93
± 0.07
|
| 249 |
EDJ-MED-a364e151-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 |
−6.93
± 0.08
|
| 250 |
MAK-UNK-ffc90da7-9_1
|
|
C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.9
± 0.1
|
| 251 |
EDJ-MED-ee07cf00-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−6.92
± 0.09
|
| 252 |
EDJ-MED-6e43a462-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cncc3 |
−6.9
± 0.1
|
| 253 |
MAK-UNK-ffc90da7-9_2
|
|
C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.9
± 0.1
|
| 254 |
JAN-GHE-5a013bed-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl |
−6.91
± 0.08
|
| 255 |
EDG-MED-0da5ad92-5_1
|
|
Cc1ccncc1NC(=O)[C@@H](CO)c2cccc(c2)Cl |
−6.90
± 0.10
|
| 256 |
MAR-TRE-f6f5f473-93_1
|
|
Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl |
−6.9
± 0.2
|
| 257 |
JAN-GHE-83b26c96-4_1
|
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl |
−6.9
± 0.1
|
| 258 |
ANN-UNI-98d2bf15-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−6.88
± 0.09
|
| 259 |
TRY-UNI-9f475305-7_1
|
|
Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 |
−6.9
± 0.2
|
| 260 |
MIC-UNK-5a93dd5f-3_16
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−6.9
± 0.2
|
| 261 |
MAT-POS-a13804f0-1_3
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.86
± 0.08
|
| 262 |
RAL-THA-2d450e86-19_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl |
−6.86
± 0.03
|
| 263 |
ALP-POS-8b8a49e1-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC(=O)C2 |
−6.9
± 0.2
|
| 264 |
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 |
−6.9
± 0.2
|
| 265 |
ROB-UNI-daaf9793-2_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.1
|
| 266 |
DAR-DIA-076fb6ea-11_1
|
|
C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.8
± 0.2
|
| 267 |
PET-UNK-f92d7c0c-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 |
−6.8
± 0.1
|
| 268 |
ADA-UNI-f8e79267-10_2
|
|
C[NH2+]CCO[C@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.8
± 0.3
|
| 269 |
ALP-POS-95b75b4d-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2Cl |
−6.84
± 0.09
|
| 270 |
MIC-UNK-5a93dd5f-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−6.8
± 0.2
|
| 271 |
NAU-LAT-e1818702-4_1
|
|
c1cc(cc(c1)Cl)C(C(=O)Nc2nncn2C3CC3)(F)F |
−6.8
± 0.1
|
| 272 |
RUB-POS-1325a9ea-6_1
|
|
c1ccc2c(c1)C[NH2+]C[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.2
|
| 273 |
JOH-UNI-ee5ed7c8-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−6.8
± 0.1
|
| 274 |
VLA-UNK-4cf5aa07-2_1
|
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl |
−6.82
± 0.09
|
| 275 |
EDJ-MED-c8e7a002-3_1
|
|
COc1ccc2c(c1)[nH]nc2NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.2
|
| 276 |
PET-UNK-8df914d1-1_1
|
|
COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.82
± 0.09
|
| 277 |
JAG-UCB-a3ef7265-9_1
|
|
Cc1c(c(on1)C)NC(=O)Cc2cccc(c2Cl)Cl |
−6.8
± 0.2
|
| 278 |
NAU-LAT-a5c7d7cb-14_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 279 |
DAR-DIA-076fb6ea-9_1
|
|
c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−6.8
± 0.2
|
| 280 |
JOH-UNI-50ce7ec3-4_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−6.8
± 0.3
|
| 281 |
BRU-CON-67e07230-1_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2nncn2C3CC3 |
−6.8
± 0.1
|
| 282 |
JAN-GHE-5a013bed-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnns2 |
−6.80
± 0.10
|
| 283 |
JAG-UCB-a3ef7265-2_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2F)Cl |
−6.8
± 0.1
|
| 284 |
EDJ-MED-ee07cf00-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−6.79
± 0.09
|
| 285 |
EDJ-MED-97c1bf5c-1_1
|
|
COc1n[nH]c2n1cnc(=O)c2NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 286 |
PET-UNK-12d8d43f-1_1
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 287 |
RUB-POS-1325a9ea-7_1
|
|
c1ccc2c(c1)CNC(=O)[C@@H]2NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 288 |
MAK-UNK-ffc90da7-9_3
|
|
C[C@@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.8
± 0.1
|
| 289 |
PET-UNK-f92d7c0c-7_1
|
|
CN([C@H]1CCCOC1)C(=O)Cc2cccc(c2)Cl |
−6.8
± 0.1
|
| 290 |
ADA-UNI-f8e79267-10_1
|
|
C[NH2+]CCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−6.8
± 0.2
|
| 291 |
MIC-UNK-8373f97b-4_3
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@H]3CCCC[C@@H]3NC2=O |
−6.8
± 0.2
|
| 292 |
JIN-POS-6dc588a4-21_1
|
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl |
−6.76
± 0.07
|
| 293 |
NAU-LAT-a5c7d7cb-2_2
|
|
CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.7
± 0.2
|
| 294 |
MIC-UNK-d935700b-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cn[nH]c(=O)c2C3CC3 |
−6.7
± 0.1
|
| 295 |
MIC-UNK-5a93dd5f-12_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@H](C4)[NH+]5CCCCC5 |
−6.7
± 0.2
|
| 296 |
ALP-POS-8b8a49e1-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCC(=O)C2 |
−6.7
± 0.1
|
| 297 |
MAK-UNK-f203cb68-3_2
|
|
Cc1ccncc1NC(=O)C[C@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−6.7
± 0.2
|
| 298 |
MAT-POS-e1b5ac6b-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.70
± 0.09
|
| 299 |
EDG-MED-0da5ad92-15_1
|
|
Cc1ccnnc1NC(=O)Cc2cccc(c2)Cl |
−6.70
± 0.10
|
| 300 |
DAR-DIA-076fb6ea-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S |
−6.7
± 0.1
|