| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 201 |
RUB-POS-1325a9ea-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 |
−7.3
± 0.1
|
| 202 |
MIC-UNK-5a93dd5f-5_5
|
|
CC(=O)N[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.3
± 0.3
|
| 203 |
JAN-GHE-f4ca5a00-20_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2c(cnn2)C3CC3 |
−7.3
± 0.2
|
| 204 |
MIC-UNK-8971c93c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 |
−7.3
± 0.1
|
| 205 |
JAN-GHE-5a013bed-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl |
−7.3
± 0.1
|
| 206 |
SAM-UNK-2684b532-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)(F)F |
−7.2
± 0.1
|
| 207 |
EDJ-MED-ee07cf00-1_2
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.24
± 0.08
|
| 208 |
JAN-GHE-5a013bed-1_1
|
|
Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C |
−7.24
± 0.08
|
| 209 |
JAN-GHE-83b26c96-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−7.2
± 0.2
|
| 210 |
MIC-UNK-5a93dd5f-3_9
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−7.2
± 0.1
|
| 211 |
MIC-UNK-5a93dd5f-5_8
|
|
CC(=O)N[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.2
± 0.3
|
| 212 |
EDJ-MED-ee07cf00-11_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−7.2
± 0.3
|
| 213 |
PET-UNK-158bee2a-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 |
−7.2
± 0.1
|
| 214 |
MAT-POS-afd4d4fd-1_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−7.20
± 0.05
|
| 215 |
PET-UNK-b1ef24dc-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 |
−7.2
± 0.1
|
| 216 |
JOH-UNI-3fc3434e-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−7.2
± 0.2
|
| 217 |
EDJ-MED-ee07cf00-13_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.2
± 0.2
|
| 218 |
PET-UNK-1320d94d-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
−7.1
± 0.2
|
| 219 |
JAN-GHE-5a013bed-3_1
|
|
c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl |
−7.14
± 0.08
|
| 220 |
JOH-UNI-ee5ed7c8-5_1
|
|
CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−7.1
± 0.2
|
| 221 |
JOH-UNI-ee5ed7c8-12_1
|
|
CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 222 |
PET-UNK-f92d7c0c-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCCOC2 |
−7.1
± 0.1
|
| 223 |
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 |
−7.1
± 0.2
|
| 224 |
JOH-UNI-a38a7bdd-5_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F |
−7.1
± 0.2
|
| 225 |
MIC-UNK-5a93dd5f-7_5
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.1
± 0.3
|
| 226 |
ROB-UNI-daaf9793-1_1
|
|
c1ccc2c(c1)c(cc(=O)[nH]2)NC(=O)Cc3cccc(c3)Cl |
−7.1
± 0.1
|
| 227 |
ALP-POS-3fc1724e-8_1
|
|
c1ccc2c(c1)[nH]c(n2)NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−7.1
± 0.3
|
| 228 |
MIC-UNK-5a93dd5f-3_13
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 |
−7.1
± 0.2
|
| 229 |
EDJ-MED-ee07cf00-11_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−7.1
± 0.2
|
| 230 |
MIC-UNK-13557a72-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2C[NH+]3CCC2CC3 |
−7.1
± 0.2
|
| 231 |
BAR-COM-ebf5acce-11_1
|
|
Cc1ccncc1N(C[C@@]2(CCOC2)O)C(=O)Cc3cccc(c3)Cl |
−7.0
± 0.3
|
| 232 |
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
± 0.2
|
| 233 |
MAT-POS-bb423b95-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 |
−7.03
± 0.07
|
| 234 |
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 |
−7.02
± 0.09
|
| 235 |
RUB-POS-1325a9ea-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 236 |
EDJ-MED-ee07cf00-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N |
−7.00
± 0.09
|
| 237 |
BEN-DND-1e24cf73-7_1
|
|
Cc1[nH+]cc(n1c2cccc(c2)OC)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.2
|
| 238 |
JOH-UNI-ee5ed7c8-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−7.0
± 0.1
|
| 239 |
EDJ-MED-ee07cf00-4_3
|
|
C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 |
−6.97
± 0.09
|
| 240 |
JAN-GHE-f4ca5a00-18_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 |
−7.0
± 0.2
|
| 241 |
RAL-THA-2d450e86-19_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3F)Cl |
−6.96
± 0.03
|
| 242 |
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 |
−7.0
± 0.2
|
| 243 |
EDJ-MED-50fe53e8-3_1
|
|
c1ccn2cnc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−7.0
± 0.1
|
| 244 |
EDJ-MED-ee07cf00-16_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl |
−6.95
± 0.09
|
| 245 |
RAL-THA-2d450e86-20_1
|
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.95
± 0.05
|
| 246 |
JOH-UNI-ee5ed7c8-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.2
|
| 247 |
EDJ-MED-ee07cf00-9_2
|
|
c1ccc(cc1)c2nnn(n2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.94
± 0.09
|
| 248 |
JOH-UNI-50ce7ec3-6_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F |
−6.9
± 0.3
|
| 249 |
MAK-UNK-c749d764-22_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.9
± 0.3
|
| 250 |
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 |
−6.9
± 0.2
|
| 251 |
RAL-THA-2d450e86-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl |
−6.88
± 0.07
|
| 252 |
BAR-COM-ebf5acce-2_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)n3cc(nc3)O |
−6.9
± 0.2
|
| 253 |
MIC-UNK-5a93dd5f-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−6.9
± 0.2
|
| 254 |
PET-UNK-bbe8d7ff-1_1
|
|
Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl |
−6.9
± 0.1
|
| 255 |
EDJ-MED-ee07cf00-3_2
|
|
Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.87
± 0.09
|
| 256 |
JAN-GHE-f4ca5a00-19_2
|
|
CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−6.9
± 0.2
|
| 257 |
EDJ-MED-97c1bf5c-1_1
|
|
COc1n[nH]c2n1cnc(=O)c2NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.2
|
| 258 |
EDJ-MED-ee07cf00-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−6.86
± 0.09
|
| 259 |
ALP-POS-3b848b35-3_1
|
|
c1ccc2c(c1)cc(cn2)NC(=O)Cc3cccc(c3)Cl |
−6.9
± 0.1
|
| 260 |
DAR-DIA-076fb6ea-15_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)N=C=S |
−6.8
± 0.2
|
| 261 |
EDJ-MED-ee07cf00-6_4
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.84
± 0.09
|
| 262 |
JIN-POS-6dc588a4-14_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cc3 |
−6.83
± 0.07
|
| 263 |
PET-UNK-d899bab6-1_1
|
|
CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 264 |
MAT-POS-fce787c2-1_1
|
|
CCOc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 |
−6.81
± 0.09
|
| 265 |
MAT-POS-afd4d4fd-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl |
−6.81
± 0.04
|
| 266 |
JAN-GHE-5a013bed-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2 |
−6.8
± 0.2
|
| 267 |
EDJ-MED-ee07cf00-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N |
−6.79
± 0.09
|
| 268 |
DAR-DIA-076fb6ea-4_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C(=O)OC |
−6.8
± 0.2
|
| 269 |
MAT-POS-14ad9fe9-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCN3 |
−6.76
± 0.08
|
| 270 |
MAK-UNK-f203cb68-12_1
|
|
Cc1cc(ncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−6.8
± 0.3
|
| 271 |
VLA-UNK-4cf5aa07-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−6.8
± 0.1
|
| 272 |
MAK-UNK-ffc90da7-9_4
|
|
C[C@H]1[C@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl |
−6.8
± 0.2
|
| 273 |
MIC-UNK-67d4a29a-1_1
|
|
CN(c1cncc2c1c(ccc2)Cl)C(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 274 |
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
|
| 275 |
TRY-UNI-9f475305-7_1
|
|
Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 |
−6.7
± 0.2
|
| 276 |
VLA-UNK-4cf5aa07-2_1
|
|
c1ccc2c(c1)c(on2)NC(=O)Cc3cccc(c3)Cl |
−6.7
± 0.1
|
| 277 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 278 |
JIN-POS-6dc588a4-21_1
|
|
c1ccc2c(c1)c(c(cn2)O)NC(=O)Cc3cccc(c3)Cl |
−6.74
± 0.06
|
| 279 |
BAR-COM-ebf5acce-15_1
|
|
Cc1ccncc1N(C[C@H](C[NH3+])O)C(=O)Cc2cccc(c2)Cl |
−6.7
± 0.3
|
| 280 |
TRY-UNI-714a760b-3_1
|
|
Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N |
−6.73
± 0.07
|
| 281 |
MIC-UNK-fc94cdb5-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2=O |
−6.7
± 0.2
|
| 282 |
VLA-UNK-9a7dc93f-7_2
|
|
CO[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.7
± 0.1
|
| 283 |
ALP-POS-95b75b4d-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C3CC3 |
−6.72
± 0.08
|
| 284 |
TRY-UNI-714a760b-15_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)N |
−6.7
± 0.1
|
| 285 |
PET-UNK-1320d94d-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 |
−6.7
± 0.2
|
| 286 |
VLA-UCB-05e51b3f-16_1
|
|
C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−6.7
± 0.2
|
| 287 |
DAR-DIA-076fb6ea-9_2
|
|
c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl |
−6.7
± 0.3
|
| 288 |
SAM-UNK-2684b532-7_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−6.7
± 0.1
|
| 289 |
EDJ-MED-50fe53e8-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−6.67
± 0.08
|
| 290 |
JAN-GHE-83b26c96-6_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C |
−6.7
± 0.2
|
| 291 |
EDJ-MED-cf4b0d25-5_1
|
|
CN(C)C(=O)COCC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.66
± 0.09
|
| 292 |
PET-UNK-1320d94d-24_1
|
|
CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 |
−6.7
± 0.2
|
| 293 |
EDJ-MED-49816e9b-2_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)C |
−6.7
± 0.1
|
| 294 |
MAK-UNK-ffc90da7-5_2
|
|
C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 |
−6.6
± 0.2
|
| 295 |
MAK-UNK-ffc90da7-1_3
|
|
C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.6
± 0.2
|
| 296 |
RUB-POS-1325a9ea-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 |
−6.63
± 0.08
|
| 297 |
ALP-POS-ddb41b15-9_1
|
|
COc1cccc(c1)[C@@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−6.6
± 0.2
|
| 298 |
ADA-UCB-6c2cb422-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl |
−6.6
± 0.2
|
| 299 |
PET-UNK-d899bab6-2_1
|
|
CN(C)c1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl |
−6.6
± 0.1
|
| 300 |
MAT-POS-bb423b95-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3Cl |
−6.61
± 0.03
|