Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
1101 |
EN300-6255179_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCn5cncn5 |
−8.1
± 0.3
|
1102 |
DAR-DIA-0d514e7d-12_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5ccc(cc5F)F |
−8.1
± 0.2
|
1103 |
EN300-01527_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NC[C@@H]5CCCO5 |
−8.1
± 0.4
|
1104 |
MAK-UNK-8be7dca9-7_1
|
|
c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.14
± 0.09
|
1105 |
EN300-24804_1_1 |
|
COC(=O)CCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1106 |
EN300-68794_1_1 |
|
CS(=O)(=O)CCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1107 |
EN300-68794_1_1 |
|
CS(=O)(=O)CCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1108 |
EN300-68794_1_1 |
|
CS(=O)(=O)CCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1109 |
EN300-1212475_3_2 |
|
CC1(CC(=O)NC[C@H]1C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−8.1
± 0.3
|
1110 |
EN300-266117_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCC[C@H](C5)O |
−8.1
± 0.3
|
1111 |
EN300-211482_2_1 |
|
C[C@@H](C(=O)NC)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1112 |
EN300-211482_2_1 |
|
C[C@@H](C(=O)NC)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1113 |
EN300-12247_2_1 |
|
CC(C)(C)C(=O)NCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.4
|
1114 |
EN300-1265948_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCS(=O)(=O)CC5 |
−8.1
± 0.3
|
1115 |
EN300-103187_1_1 |
|
CCOCCNC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1116 |
JOH-SUS-a69c159d-2_1
|
|
c1ccc2c(c1)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.11
± 0.07
|
1117 |
EN300-135130_2_1 |
|
CNC(=O)[C@@H](CO)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1118 |
EDJ-MED-e4b030d8-7_1
|
|
COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−8.1
± 0.1
|
1119 |
DAR-DIA-0d514e7d-17_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5cc(cc(c5)F)F |
−8.1
± 0.2
|
1120 |
DAR-DIA-0d514e7d-13_1
|
|
C[C@H]1COc2c(cc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)c5ccc(cc5)F |
−8.1
± 0.2
|
1121 |
EDJ-MED-e4b030d8-5_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C5COC5)Cl |
−8.1
± 0.2
|
1122 |
EDJ-MED-e4b030d8-8_1
|
|
Cc1c(ccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4)Cl |
−8.10
± 0.06
|
1123 |
EN300-760963_2_1 |
|
CC(C)[C@@H](C(=O)N)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.3
|
1124 |
EN300-02015_2_1 |
|
COCCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.1
± 0.4
|
1125 |
EN300-1968342_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H](CF)O |
−8.1
± 0.5
|
1126 |
EN300-1968342_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H](CF)O |
−8.1
± 0.5
|
1127 |
EN300-185378_4_2 |
|
C[C@H](COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.1
± 0.3
|
1128 |
EN300-263153_4_1 |
|
Cn1cc(nn1)C(=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.1
± 0.3
|
1129 |
EN300-99391_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CO[C@@H]5CCOC5 |
−8.1
± 0.3
|
1130 |
EN300-47606_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)NC[C@H]5CCS(=O)(=O)C5 |
−8.1
± 0.4
|
1131 |
EN300-6501360_1_1 |
|
CN(C)C(=O)NC[C@@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.1
± 0.4
|
1132 |
EN300-7456499_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCS(=O)(=O)CCCO |
−8.1
± 0.6
|
1133 |
EN300-252961_2_4 |
|
COC[C@H]1C[C@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.1
± 0.3
|
1134 |
EN300-6277108_2_2 |
|
CO[C@H]([C@@H]1CCCO1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.1
± 0.4
|
1135 |
EN300-315725_3_1 |
|
CC[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C |
−8.1
± 0.5
|
1136 |
EN300-109920_2_2 |
|
C[C@H]1CO[C@@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−8.1
± 0.4
|
1137 |
EN300-182725_2_1 |
|
C[C@@H]([C@@H](C)S(=O)(=O)C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.4
|
1138 |
EN300-02067_3_1 |
|
C[C@@H](COC)NC(=O)COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1139 |
EN300-633533_4_1 |
|
CS(=O)(=O)[C@@H]1C[C@]1(COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C#N |
−8.0
± 0.3
|
1140 |
EN300-45485_4_1 |
|
CS(=O)(=O)NCCCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.4
|
1141 |
JAG-UCB-706446eb-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5CCCOC5 |
−8.0
± 0.2
|
1142 |
EN300-28177_1_4 |
|
C[C@H](C(=O)N1CCC[C@H](C1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.3
|
1143 |
EN300-31102_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5CCN(CC5)S(=O)(=O)N |
−8.0
± 0.4
|
1144 |
EN300-103187_4_1 |
|
CCOCCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1145 |
EN300-22880_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCC[C@H](C5)C(=O)N |
−8.0
± 0.4
|
1146 |
ADA-UCB-dc2b944c-11_1
|
|
c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.0
± 0.1
|
1147 |
EN300-1073068_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCC(=O)NC5 |
−8.0
± 0.3
|
1148 |
DAR-DIA-23e5a6a0-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)CC6)Cl |
−8.0
± 0.3
|
1149 |
EN300-1723663_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@H]5CCN(C(=O)C5)CCO |
−8.0
± 0.4
|
1150 |
EN300-28177_1_2 |
|
C[C@H](C(=O)N1CCC[C@@H](C1)C(=O)N)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.4
|
1151 |
EN300-173006_4_2 |
|
C[C@H](c1nnnn1C)OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.5
|
1152 |
EN300-221518_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCCO |
−8.0
± 0.4
|
1153 |
EN300-221518_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCCO |
−8.0
± 0.4
|
1154 |
EN300-221518_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCCCO |
−8.0
± 0.4
|
1155 |
EN300-7355477_1_7 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@H]6C[C@@H]([C@@H](C[C@H]6C5)O)O |
−8.0
± 0.5
|
1156 |
EN300-305294_2_4 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]6C[C@H]([C@@H]6C5)O |
−8.0
± 0.3
|
1157 |
EN300-174603_2_1 |
|
CN(C(=O)CCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC |
−8.0
± 0.3
|
1158 |
EN300-172782_2_2 |
|
C[C@H]1C(=O)NCCCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.3
|
1159 |
EN300-17381_4_1 |
|
C[C@@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1160 |
EN300-17381_4_1 |
|
C[C@@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1161 |
EN300-17381_4_1 |
|
C[C@@H](C(=O)N)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1162 |
MAT-POS-8a69d52e-7_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−7.97
± 0.08
|
1163 |
VLA-UCB-05e51b3f-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4O[C@H]5CC(=O)N5)Cl)CCC6CCCCC6 |
−8.0
± 0.4
|
1164 |
EN300-266552_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)c6[nH]ncn6 |
−8.0
± 0.3
|
1165 |
EN300-861925_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@H](CO)F |
−8.0
± 0.4
|
1166 |
DAR-DIA-23e5a6a0-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6(CC6)C[NH2+]5)Cl |
−8.0
± 0.3
|
1167 |
EN300-299806_1_1 |
|
CO[C@@]1(CCCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−8.0
± 0.4
|
1168 |
EN300-1238839_2_1 |
|
CS(=O)(=O)NCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1169 |
EN300-1238839_2_1 |
|
CS(=O)(=O)NCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1170 |
EN300-1238839_2_1 |
|
CS(=O)(=O)NCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1171 |
JAG-UCB-706446eb-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn[nH]5 |
−8.0
± 0.2
|
1172 |
EN300-73662_2_1 |
|
COC(=O)C[C@H](COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.0
± 0.3
|
1173 |
EN300-202922_1_1 |
|
C[C@@H]([C@@](C)(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O |
−8.0
± 0.3
|
1174 |
EN300-321161_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC[NH+]5CCOCC5 |
−8.0
± 0.5
|
1175 |
EN300-321161_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC[NH+]5CCOCC5 |
−8.0
± 0.5
|
1176 |
EN300-08063_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC(=O)N5CCC(CC5)C(=O)N |
−8.0
± 0.5
|
1177 |
EN300-258435_1_2 |
|
C[C@]1(CCC(=O)NC1)CNC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.4
|
1178 |
EN300-116092_1_1 |
|
CCS(=O)(=O)NCCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.0
± 0.3
|
1179 |
EN300-7463171_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCS(=O)(=O)CCO |
−8.0
± 0.5
|
1180 |
EN300-219020_2_1 |
|
Cn1ncc(n1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.3
|
1181 |
EN300-219020_2_1 |
|
Cn1ncc(n1)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.3
|
1182 |
MAT-POS-8a69d52e-2_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.95
± 0.09
|
1183 |
EN300-19342_2_1 |
|
CN(CCO)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
1184 |
EN300-1911992_1_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]([C@H]5CCOC5)O |
−7.9
± 0.3
|
1185 |
EN300-176877_2_1 |
|
CN(C)C(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
1186 |
EN300-105829_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC[C@@]5(CCOC5)CCO |
−7.9
± 0.3
|
1187 |
MAK-UNK-8be7dca9-4_2
|
|
c1cc2cncc(c2cc1N3CC[NH2+]CC3)NC(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−7.9
± 0.2
|
1188 |
EN300-120920_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CO[C@H]5CCC(=O)NC5=O |
−7.9
± 0.3
|
1189 |
EN300-307198_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5(COC5)CO |
−7.9
± 0.4
|
1190 |
DAR-DIA-6a508060-9_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 |
−7.9
± 0.4
|
1191 |
EN300-68875_2_1 |
|
CNS(=O)(=O)CCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
1192 |
EN300-114643_3_2 |
|
C[NH+](C)[C@H](C1CC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.7
|
1193 |
EN300-70092_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@H](C5)C(=O)N |
−7.9
± 0.4
|
1194 |
EN300-1988306_1_1 |
|
CS(=O)(=O)CCC(=O)CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
1195 |
EN300-378316_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCc5nnc6n5cc[nH]c6=O |
−7.9
± 0.4
|
1196 |
EN300-1700143_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(C5)c6ncon6 |
−7.9
± 0.3
|
1197 |
EN300-28177_2_4 |
|
C[C@H](C(=O)N1CCC[C@H](C1)C(=O)N)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.4
|
1198 |
EN300-39504_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCCS(=O)(=O)N |
−7.9
± 0.5
|
1199 |
EN300-120920_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5CCC(=O)NC5=O |
−7.9
± 0.4
|
1200 |
EN300-62448_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CNC(=O)C5CCC5 |
−7.9
± 0.4
|