| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 201 |
PET-UNK-10339a1d-1_1
|
|
CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−7.2
± 0.2
|
| 202 |
MIC-UNK-5a93dd5f-3_12
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−7.2
± 0.2
|
| 203 |
BAR-COM-ebf5acce-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O |
−7.2
± 0.2
|
| 204 |
ABI-SAT-4d06482b-2_1
|
|
Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl |
−7.2
± 0.1
|
| 205 |
PET-UNK-158bee2a-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 |
−7.2
± 0.1
|
| 206 |
EDJ-MED-ee07cf00-11_6
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−7.2
± 0.2
|
| 207 |
EDJ-MED-ee07cf00-6_3
|
|
Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.16
± 0.09
|
| 208 |
EDJ-MED-ee07cf00-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−7.15
± 0.09
|
| 209 |
EDJ-MED-ee07cf00-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 |
−7.14
± 0.09
|
| 210 |
SAM-UNK-2684b532-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−7.13
± 0.08
|
| 211 |
PET-UNK-d899bab6-3_1
|
|
CN(C)c1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 |
−7.1
± 0.1
|
| 212 |
MIC-UNK-08cd9c58-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 |
−7.12
± 0.04
|
| 213 |
JOH-UNI-50ce7ec3-4_1
|
|
c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−7.1
± 0.4
|
| 214 |
EDJ-MED-ee07cf00-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−7.1
± 0.2
|
| 215 |
MAT-POS-14ad9fe9-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 |
−7.07
± 0.08
|
| 216 |
MAK-UNK-c749d764-22_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.1
± 0.3
|
| 217 |
EDJ-MED-cf4b0d25-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 |
−7.06
± 0.09
|
| 218 |
MIC-UNK-5a93dd5f-5_7
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.1
± 0.3
|
| 219 |
JOH-UNI-3fc3434e-8_1
|
|
c1ccc2c(c1)cnc(c2NC(=O)Cc3cccc(c3)Cl)C#N |
−7.1
± 0.1
|
| 220 |
MAT-POS-f7918075-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−7.1
± 0.1
|
| 221 |
RAL-THA-2d450e86-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl |
−7.05
± 0.08
|
| 222 |
PET-UNK-6c2be958-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−7.0
± 0.2
|
| 223 |
MIC-UNK-fc94cdb5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2=O |
−7.0
± 0.2
|
| 224 |
EDJ-MED-ee07cf00-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)C#N |
−7.03
± 0.09
|
| 225 |
MIC-UNK-67d4a29a-1_1
|
|
CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl |
−7.0
± 0.2
|
| 226 |
JOH-UNI-3fc3434e-9_1
|
|
CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl |
−7.0
± 0.3
|
| 227 |
EDJ-MED-cf4b0d25-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 |
−7.00
± 0.09
|
| 228 |
PET-UNK-d899bab6-2_1
|
|
CN(C)c1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 229 |
RUB-POS-1325a9ea-15_1
|
|
Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 230 |
MIC-UNK-5a93dd5f-7_6
|
|
CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.0
± 0.3
|
| 231 |
VLA-UCB-05e51b3f-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl |
−7.0
± 0.2
|
| 232 |
MAK-UNK-ffc90da7-1_4
|
|
C[C@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.0
± 0.3
|
| 233 |
RAL-THA-2d450e86-19_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl |
−6.95
± 0.04
|
| 234 |
VLA-UNK-4cf5aa07-2_1
|
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.1
|
| 235 |
PET-UNK-b1ef24dc-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 |
−6.9
± 0.1
|
| 236 |
RAL-THA-2d450e86-20_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.92
± 0.05
|
| 237 |
MAK-UNK-ffc90da7-1_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.9
± 0.3
|
| 238 |
JIN-POS-6dc588a4-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 |
−6.91
± 0.07
|
| 239 |
EDJ-MED-ee07cf00-9_2
|
|
c1ccc(cc1)c2nnn(n2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.90
± 0.09
|
| 240 |
MIC-UNK-d36ab305-4_1
|
|
CN(C)c1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.9
± 0.2
|
| 241 |
JAN-GHE-5a013bed-3_1
|
|
c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.89
± 0.08
|
| 242 |
JOH-UNI-50ce7ec3-5_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)C=C)C(F)F |
−6.9
± 0.3
|
| 243 |
MAT-POS-bb423b95-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 |
−6.88
± 0.06
|
| 244 |
TRY-UNI-9f475305-7_1
|
|
Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 |
−6.9
± 0.2
|
| 245 |
ADA-UCB-6c2cb422-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl |
−6.9
± 0.2
|
| 246 |
MAT-POS-a13804f0-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−6.87
± 0.09
|
| 247 |
MAT-POS-afd4d4fd-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl |
−6.87
± 0.05
|
| 248 |
MAT-POS-afd4d4fd-1_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.86
± 0.06
|
| 249 |
MAT-POS-e1b5ac6b-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.1
|
| 250 |
EDJ-MED-ee07cf00-3_2
|
|
Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.85
± 0.09
|
| 251 |
TRY-UNI-714a760b-3_1
|
|
Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N |
−6.85
± 0.08
|
| 252 |
MIC-UNK-5a93dd5f-9_8
|
|
CN(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.8
± 0.2
|
| 253 |
ALP-POS-ddb41b15-9_2
|
|
COc1cccc(c1)[C@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−6.8
± 0.2
|
| 254 |
EDJ-MED-ee07cf00-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N |
−6.82
± 0.09
|
| 255 |
EDJ-MED-ee07cf00-14_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 |
−6.82
± 0.09
|
| 256 |
JIN-POS-6dc588a4-21_1
|
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl |
−6.81
± 0.06
|
| 257 |
EDJ-MED-ee07cf00-17_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c5ccnn5cn4 |
−6.80
± 0.09
|
| 258 |
JOH-UNI-ee5ed7c8-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 259 |
MIC-UNK-5a93dd5f-5_5
|
|
CC(=O)N[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.8
± 0.3
|
| 260 |
MAT-POS-bb423b95-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl |
−6.79
± 0.05
|
| 261 |
PET-UNK-f92d7c0c-9_1
|
|
CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 262 |
VLA-UNK-9a7dc93f-7_2
|
|
CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.8
± 0.1
|
| 263 |
MAT-POS-1e5f28a7-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(=O)OC |
−6.74
± 0.08
|
| 264 |
MIC-UNK-c66144cb-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−6.7
± 0.2
|
| 265 |
MAK-UNK-f203cb68-3_2
|
|
Cc1ccncc1NC(=O)C[C@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−6.7
± 0.2
|
| 266 |
MAT-POS-8293a91a-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−6.73
± 0.09
|
| 267 |
MIC-UNK-5a93dd5f-5_8
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.7
± 0.3
|
| 268 |
PET-UNK-b1ef24dc-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 |
−6.72
± 0.09
|
| 269 |
ALP-POS-3b848b35-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−6.7
± 0.2
|
| 270 |
MAK-UNK-ffc90da7-9_3
|
|
C[C@@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.7
± 0.2
|
| 271 |
MAT-POS-29385cc1-3_1
|
|
Cc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−6.7
± 0.1
|
| 272 |
JAN-GHE-5a013bed-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl |
−6.70
± 0.09
|
| 273 |
MAK-UNK-f203cb68-18_1
|
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−6.7
± 0.2
|
| 274 |
MAK-UNK-c749d764-6_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.7
± 0.3
|
| 275 |
MAT-POS-fce787c2-1_1
|
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.68
± 0.09
|
| 276 |
JAN-GHE-f4ca5a00-20_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−6.7
± 0.2
|
| 277 |
JAN-GHE-83b26c96-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−6.6
± 0.2
|
| 278 |
MAT-POS-a13804f0-1_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.64
± 0.09
|
| 279 |
ALP-POS-3b848b35-3_1
|
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 280 |
JAN-GHE-5a013bed-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 |
−6.6
± 0.2
|
| 281 |
ALP-POS-8b8a49e1-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC(=O)C2 |
−6.6
± 0.3
|
| 282 |
EDJ-MED-ee07cf00-4_3
|
|
C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−6.59
± 0.09
|
| 283 |
ROB-UNI-daaf9793-4_1
|
|
c1ccc2c(c1)C[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 284 |
ROB-UNI-daaf9793-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 285 |
SAM-UNK-2684b532-1_2
|
|
Cc1ccncc1NC(=O)[C@H](c2ccccc2)c3cccc(c3)Cl |
−6.6
± 0.2
|
| 286 |
JAN-GHE-83b26c96-8_2
|
|
CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−6.57
± 0.09
|
| 287 |
EDJ-MED-97c1bf5c-1_1
|
|
COc1n[nH]c2n1cnc(=O)c2NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.2
|
| 288 |
PET-UNK-d899bab6-1_1
|
|
CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 289 |
SAD-SAT-1b030f84-3_1
|
|
c1cc(cc(c1)Cl)C(=O)C(=O)Nc2cnccc2S(=O)(=O)N |
−6.6
± 0.2
|
| 290 |
PET-UNK-10339a1d-1_2
|
|
CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−6.6
± 0.2
|
| 291 |
JOH-UNI-50ce7ec3-6_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F |
−6.5
± 0.3
|
| 292 |
DAR-DIA-076fb6ea-3_1
|
|
COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 293 |
JAN-GHE-5a013bed-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−6.5
± 0.1
|
| 294 |
ROB-UNI-daaf9793-2_2
|
|
c1ccc2c(c1)[C@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|
| 295 |
JOH-UNI-a38a7bdd-2_1
|
|
c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.3
|
| 296 |
SAM-UNK-2684b532-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2ccccc2)c3cccc(c3)Cl |
−6.5
± 0.1
|
| 297 |
SAM-UNK-2684b532-7_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−6.5
± 0.1
|
| 298 |
MAK-UNK-f203cb68-3_1
|
|
Cc1ccncc1NC(=O)C[C@@H](c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−6.5
± 0.2
|
| 299 |
BAR-COM-ebf5acce-8_1
|
|
Cc1ccncc1N(c2c(nco2)CO)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.3
|
| 300 |
BAR-COM-ebf5acce-4_1
|
|
Cc1ccncc1N(c2cccc(n2)N)C(=O)Cc3cccc(c3)Cl |
−6.5
± 0.2
|