| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1101 |
DAR-DIA-6a508060-5_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC(=O)N5)Cl |
−7.8
± 0.5
|
| 1102 |
MAT-POS-4223bc15-23_3
|
|
CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.80
± 0.05
|
| 1103 |
VLA-UNK-5b0345c3-1_1
|
|
COc1cccc2c1cc([nH]2)C(=O)N3Cc4ccc(cc4[C@@H](C3)C(=O)Nc5cncc6c5cccc6)Cl |
−7.8
± 0.2
|
| 1104 |
MAT-POS-8293a91a-6_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 |
−7.8
± 0.3
|
| 1105 |
KAD-UNI-cb0f2bbc-21_1
|
|
Cn1cc(n2c1c(cn2)C#N)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−7.8
± 0.2
|
| 1106 |
EDJ-MED-e4b030d8-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OC5COC5)Cl |
−7.8
± 0.4
|
| 1107 |
MAT-POS-8a69d52e-4_2
|
|
C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−7.8
± 0.5
|
| 1108 |
DAR-DIA-0f2f46c9-7_1
|
|
CNS(=O)(=O)[N@@]1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 1109 |
ADA-UCB-dc2b944c-2_1
|
|
COc1ccc(cc1N(CCC2CCCCC2)C(=O)Nc3cncc4c3cccc4)Cl |
−7.8
± 0.2
|
| 1110 |
MAT-POS-4223bc15-31_4
|
|
Cn1ncc(n1)S(=O)(=O)[N@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−7.79
± 0.10
|
| 1111 |
JOH-SUS-a69c159d-1_1
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−7.8
± 0.2
|
| 1112 |
EDG-MED-90036822-9_1
|
|
C[NH2+]CC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 1113 |
EDJ-MED-4c7486ba-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]5(CCSC5)O |
−7.79
± 0.10
|
| 1114 |
DAR-DIA-53551c05-11_2
|
|
c1ccc2c(c1)cncc2CN3c4cc(ccc4C(=O)C3=O)c5cc(cc(c5)Cl)O[C@H]6CC(=O)N6 |
−7.8
± 0.3
|
| 1115 |
BEN-DND-f2e727cd-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[NH2+]Cc4c3cc(cc4)Cl |
−7.79
± 0.09
|
| 1116 |
MIC-UNK-5a93dd5f-2_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 |
−7.8
± 0.3
|
| 1117 |
ALP-POS-5bb456a5-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@H]6CCOC6 |
−7.78
± 0.10
|
| 1118 |
MAT-POS-24589f88-5_3
|
|
Cc1nc(cs1)C[N@@H+]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl |
−7.78
± 0.09
|
| 1119 |
EDG-MED-ba1ac7b9-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(C5)[N@@H+]6CC[C@@H](C6)O |
−7.8
± 0.3
|
| 1120 |
VLA-UNK-f49ebb87-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4NC(=O)O3)Cl |
−7.8
± 0.2
|
| 1121 |
ALF-EVA-5b152d2f-8_1
|
|
c1cc2c(cc1CC3CC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−7.8
± 0.5
|
| 1122 |
MAK-UNK-ffc90da7-7_4
|
|
CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−7.8
± 0.3
|
| 1123 |
LON-WEI-5e7d1b3e-17_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccc(cc3)Cl |
−7.8
± 0.2
|
| 1124 |
NAU-LAT-a5c7d7cb-4_1
|
|
c1ccc2c(c1)cncc2CC(=O)N(Cc3ccsc3)c4cccc(c4)Cl |
−7.8
± 0.3
|
| 1125 |
VLA-UNK-70dd90ef-2_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(c5cc(ccc5NC4=O)Cl)NC3=O |
−7.8
± 0.2
|
| 1126 |
MAT-POS-78e1d523-4_1
|
|
CO[C@@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 1127 |
FRA-DIA-0fa076fe-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cccc4Cl |
−7.8
± 0.5
|
| 1128 |
PET-UNK-bb7ffe78-3_1
|
|
CCCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−7.77
± 0.09
|
| 1129 |
VLA-UNK-70dd90ef-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CNc5c4cc(cc5)Cl)NC3=O |
−7.8
± 0.1
|
| 1130 |
MAT-POS-96f51285-4_2
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−7.77
± 0.08
|
| 1131 |
MAR-UCB-6ab2ec87-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4O)Cl |
−7.8
± 0.3
|
| 1132 |
DAR-DIA-f6ee7aeb-4_4
|
|
c1ccc2c(c1)cncc2N3C[C@H]([C@H](CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5c[nH]c(=O)[nH]c5=O |
−7.8
± 0.2
|
| 1133 |
ALP-POS-ce760d3f-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O)Cl |
−7.77
± 0.09
|
| 1134 |
NIR-THE-3fc2bec4-1_1
|
|
CO[C@]1(CCNc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.1
|
| 1135 |
EDG-MED-90036822-91_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](c5cccc(c5)F)[NH3+] |
−7.8
± 0.4
|
| 1136 |
DAR-DIA-0f2f46c9-10_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC[N@](c4c3cc(cc4)Cl)S(=O)(=O)[O-] |
−7.8
± 0.2
|
| 1137 |
ALP-POS-02c6a514-32_2
|
|
CC(C)(C)c1ccc(cc1)N([C@H](c2cncc3c2cccc3)C(=O)NCCc4cccc(c4)F)C(=O)c5ccco5 |
−7.76
± 0.10
|
| 1138 |
MAT-POS-5369c344-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCc5ccccn5)Cl |
−7.76
± 0.06
|
| 1139 |
MIC-UNK-67d4a29a-2_1
|
|
CN(c1cncc2c1c(ccc2)F)C(=O)Cc3cccc(c3)Cl |
−7.8
± 0.3
|
| 1140 |
EDJ-MED-ee07cf00-1_1
|
|
Cn1c(=O)ccn(c1=O)CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.75
± 0.09
|
| 1141 |
DAR-DIA-9e4459de-15_10
|
|
c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−7.8
± 0.3
|
| 1142 |
MAT-POS-a5ef2d74-2_2
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
−7.75
± 0.07
|
| 1143 |
ALP-POS-2da19ca7-7_4
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−7.7
± 0.4
|
| 1144 |
DAR-DIA-0d514e7d-32_9
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@@H]4C[C@@H]4CO[C@H]5[C@@H]3C=C(C=C5)Cl |
−7.7
± 0.2
|
| 1145 |
LON-WEI-5e7d1b3e-34_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[C@@H](C3)c4ccccc4 |
−7.7
± 0.2
|
| 1146 |
MIC-UNK-cdc2493e-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCC3)c4cccc(c4)Cl |
−7.7
± 0.4
|
| 1147 |
NAU-LAT-4ce8bf23-1_1
|
|
CC(=O)NC[C@@H](c1cncc2c1cccc2)C(=O)Nc3cccc(c3)Cl |
−7.7
± 0.2
|
| 1148 |
JOH-SUS-a69c159d-3_2
|
|
c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−7.7
± 0.2
|
| 1149 |
ERI-UCB-ce40166b-12_1
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Oc4cccnc4)C#N |
−7.7
± 0.2
|
| 1150 |
RAL-THA-8416115c-13_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 |
−7.74
± 0.10
|
| 1151 |
VLA-UNK-3a43cd95-4_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)COc5c4cc(c(c5)F)Cl |
−7.7
± 0.1
|
| 1152 |
LON-WEI-4d77710c-27_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCCCCC3 |
−7.7
± 0.2
|
| 1153 |
PET-UNK-bb7ffe78-1_1
|
|
CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 |
−7.74
± 0.09
|
| 1154 |
DAR-DIA-6a508060-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC(=O)N5)Cl |
−7.7
± 0.5
|
| 1155 |
DAR-DIA-6a508060-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)C5CC5 |
−7.7
± 0.4
|
| 1156 |
RAL-THA-8416115c-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 |
−7.73
± 0.09
|
| 1157 |
JIN-POS-6dc588a4-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F |
−7.73
± 0.09
|
| 1158 |
MAT-POS-2492181e-10_4
|
|
C[C@H]1CCCC[N@H+]1CCCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−7.7
± 0.2
|
| 1159 |
ALP-UNI-0676e700-18_2
|
|
Cc1nnc2n1C[C@@H]([N@H+](C2)C)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−7.7
± 0.3
|
| 1160 |
MAT-POS-4223bc15-7_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5COC5 |
−7.73
± 0.09
|
| 1161 |
EDJ-MED-1981ceba-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N |
−7.7
± 0.2
|
| 1162 |
MIC-UNK-ea4eb352-4_1
|
|
CO[C@@]1(CCSc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.2
|
| 1163 |
MAK-UNK-c749d764-10_3
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−7.7
± 0.3
|
| 1164 |
MAT-POS-4223bc15-1_4
|
|
CNS(=O)(=O)[N@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.72
± 0.10
|
| 1165 |
RAL-THA-8416115c-6_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5ccn[nH]5 |
−7.72
± 0.10
|
| 1166 |
RAL-THA-8416115c-2_3
|
|
CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.2
|
| 1167 |
MIC-UNK-08fa0751-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C(CO)(F)F)Cl |
−7.7
± 0.3
|
| 1168 |
LEE-CAM-7ab9b158-1_3
|
|
C[NH+](C)[C@@H]1COC[C@H]1OC[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.7
± 0.4
|
| 1169 |
JAG-UCB-f37eaa14-9_2
|
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@](c5c4cc(cc5)Cl)C6CC(=O)C6 |
−7.7
± 0.2
|
| 1170 |
ALP-UNI-0676e700-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cccc(c5)OCC(=O)N |
−7.7
± 0.4
|
| 1171 |
MAT-POS-2905de8c-2_2
|
|
C[NH2+][C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.5
|
| 1172 |
MAT-POS-4223bc15-36_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)C(=O)c5cnco5 |
−7.71
± 0.10
|
| 1173 |
EDG-MED-ba1ac7b9-30_2
|
|
C[NH+]1CCC(CC1)N(CCO)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.7
± 0.1
|
| 1174 |
JOH-UNI-ea72002d-4_2
|
|
c1ccc2c(c1)cncc2[C@](C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)(N5C(=O)C=CC5=O)F |
−7.7
± 0.3
|
| 1175 |
MAK-UNK-c749d764-15_1
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−7.71
± 0.08
|
| 1176 |
MIC-UNK-cdc2493e-14_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@@H](C4)[NH+]5CCCCC5 |
−7.7
± 0.3
|
| 1177 |
EDJ-MED-009f762b-4_2
|
|
Cc1[nH]c(c[nH+]1)C[N@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl |
−7.7
± 0.1
|
| 1178 |
RAL-THA-2d450e86-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)F)Cl |
−7.71
± 0.10
|
| 1179 |
ED_-GRI-5b13fbe2-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@@H+](CCO)CCOCCO |
−7.7
± 0.3
|
| 1180 |
EDJ-MED-f893e2a1-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5c[nH]c(=O)o5 |
−7.7
± 0.2
|
| 1181 |
RAL-THA-2d450e86-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)F |
−7.70
± 0.10
|
| 1182 |
MIC-UNK-0a05c952-3_6
|
|
c1ccc2c(c1)cncc2N3[C@H](C[C@@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@H]5CO5 |
−7.7
± 0.2
|
| 1183 |
BEN-DND-a02b439d-15_2
|
|
C[N@H+]1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)Cl |
−7.7
± 0.1
|
| 1184 |
EDG-MED-70ae9412-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5 |
−7.70
± 0.07
|
| 1185 |
ADA-UCB-dc2b944c-16_1
|
|
CC1(C[C@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4)C |
−7.7
± 0.3
|
| 1186 |
MAT-POS-2492181e-5_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−7.7
± 0.4
|
| 1187 |
MAT-POS-9db1e783-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO |
−7.70
± 0.09
|
| 1188 |
DAR-DIA-0d514e7d-33_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4O[C@@H]5[C@@H]3C5)Cl |
−7.7
± 0.3
|
| 1189 |
MAT-POS-e6dd326d-6_1
|
|
COC(=O)NC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.70
± 0.09
|
| 1190 |
LON-WEI-5e7d1b3e-51_1
|
|
Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−7.7
± 0.2
|
| 1191 |
MIC-UNK-ddc6ad53-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OCCOC(F)(F)F |
−7.7
± 0.3
|
| 1192 |
KAD-UNI-cb0f2bbc-14_1
|
|
COC(=O)c1cnc(cn1)Cn2ccc(n2)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−7.7
± 0.2
|
| 1193 |
ALP-POS-a577c8a2-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](S(=O)(=O)c4c3cc(cc4)Cl)Cc5[nH]ccn5 |
−7.7
± 0.3
|
| 1194 |
MAK-UNK-c749d764-18_6
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−7.7
± 0.3
|
| 1195 |
EDG-MED-90036822-24_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(COC5)F |
−7.7
± 0.2
|
| 1196 |
KAD-UNI-80f122c8-3_5
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@H]6C5 |
−7.69
± 0.09
|
| 1197 |
MAT-POS-4223bc15-4_3
|
|
COCCS(=O)(=O)[N@@]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.69
± 0.10
|
| 1198 |
RAL-THA-4aa06b95-7_3
|
|
COCCN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.68
± 0.08
|
| 1199 |
EDJ-MED-28ec730d-1_1
|
|
COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.3
|
| 1200 |
ALP-POS-fab80cf2-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C([C@H]4CC(=O)N4)(F)F |
−7.7
± 0.2
|