Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
1001 |
EN300-6970573_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5(COC5)CF |
−8.4
± 0.3
|
1002 |
EN300-97904_1_1 |
|
CS(=O)(=O)CC1(CC1)CC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.3
|
1003 |
ADA-UCB-dc2b944c-12_1
|
|
Cc1c2ccccc2c(cn1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.36
± 0.09
|
1004 |
EN300-342462_1_1 |
|
C[NH+]1CCC(CC1)NC(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.4
± 0.4
|
1005 |
EN300-1703718_3_1 |
|
CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.4
± 0.3
|
1006 |
VLA-UCB-1dbca3b4-15_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.35
± 0.04
|
1007 |
EN300-66082_2_2 |
|
C[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)C5CCC5 |
−8.3
± 0.4
|
1008 |
EN300-10170_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H](CO)NC(=O)N |
−8.3
± 0.3
|
1009 |
EN300-1911992_3_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@H]([C@@H]5CCOC5)O |
−8.3
± 0.3
|
1010 |
EN300-48760_2_1 |
|
CC(C)(C)NC(=O)CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.4
|
1011 |
EN300-16216_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCC(=O)N |
−8.3
± 0.2
|
1012 |
EN300-110012_3_1 |
|
CC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+](C)C |
−8.3
± 0.4
|
1013 |
EN300-86732_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCNC(=O)[C@H]5CCCO5 |
−8.3
± 0.4
|
1014 |
DAR-DIA-23e5a6a0-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CCC6([NH2+]5)CCC6)Cl |
−8.3
± 0.3
|
1015 |
EN300-6491697_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCc5cccc(=O)[nH]5 |
−8.3
± 0.3
|
1016 |
MAT-POS-b3e365b9-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.33
± 0.04
|
1017 |
EN300-210084_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CCCC(=O)N5 |
−8.3
± 0.3
|
1018 |
EN300-378343_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC=C[C@H]5CO |
−8.3
± 0.3
|
1019 |
EN300-1724771_1_1 |
|
CC(=O)N1CCN(CC1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.5
|
1020 |
EN300-1724771_1_1 |
|
CC(=O)N1CCN(CC1)C(=O)CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.5
|
1021 |
EN300-6493742_1_1 |
|
C[NH+](C)C1(CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N |
−8.3
± 0.5
|
1022 |
EN300-20496_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCO[C@@H]5CCOC5=O |
−8.3
± 0.4
|
1023 |
EN300-1706036_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5C(=O)NCCO5 |
−8.3
± 0.3
|
1024 |
MAT-POS-f7918075-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.31
± 0.05
|
1025 |
EN300-117414_2_1 |
|
C[C@@H](CO)N(C)C(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.3
|
1026 |
EN300-35592_2_1 |
|
Cn1cc(cc1C(=O)N)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.5
|
1027 |
EN300-1699871_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@@H]5CCS(=O)(=O)N5 |
−8.3
± 0.4
|
1028 |
EN300-204935_4_1 |
|
Cn1ncc(n1)C(=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.3
|
1029 |
EN300-7003350_2_1 |
|
CCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.2
|
1030 |
EN300-7003350_2_1 |
|
CCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.2
|
1031 |
EN300-7003350_2_1 |
|
CCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.2
|
1032 |
EN300-260816_4_1 |
|
CN1CC[C@@H](C1=O)COCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.3
± 0.4
|
1033 |
EN300-179091_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)COC(F)F |
−8.3
± 0.2
|
1034 |
BEN-BAS-5c03e89e-1_1
|
|
CC(C)([C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−8.3
± 0.2
|
1035 |
EN300-7500524_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@@H](C5)COC(=O)N6 |
−8.3
± 0.3
|
1036 |
EN300-30572_1_1 |
|
CS(=O)(=O)NCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.3
± 0.4
|
1037 |
EN300-77092_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5OCCO5 |
−8.3
± 0.3
|
1038 |
EN300-6501360_1_2 |
|
CN(C)C(=O)NC[C@H](CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.3
± 0.5
|
1039 |
JOH-SUS-a69c159d-5_1
|
|
c1cc2c(cc1F)c(cnc2F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.28
± 0.07
|
1040 |
MAT-POS-11b63608-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Br |
−8.28
± 0.05
|
1041 |
EN300-109920_2_1 |
|
C[C@@H]1CO[C@@H](CN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−8.3
± 0.6
|
1042 |
EN300-132523_1_1 |
|
C[N@@](CCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)C |
−8.3
± 0.4
|
1043 |
EN300-7433071_1_2 |
|
C[NH+](C)[C@]1(CCCN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C(=O)N |
−8.3
± 0.6
|
1044 |
EN300-101373_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCO[C@@H](C5)CO |
−8.3
± 0.3
|
1045 |
EN300-36850_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCCNC(=O)C5CC5 |
−8.3
± 0.3
|
1046 |
BEN-DND-c852c98b-7_1
|
|
c1cc2cncc(c2cc1C(F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−8.25
± 0.07
|
1047 |
EN300-23317_3_1 |
|
C[C@@H](C(=O)NCCOC)OCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.5
|
1048 |
EN300-05277_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCC(=O)N5CCOCC5 |
−8.2
± 0.4
|
1049 |
DAR-DIA-6a508060-4_2
|
|
COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
−8.2
± 0.1
|
1050 |
DAR-DIA-0d514e7d-19_1
|
|
C[C@H]1COc2c(cc(cc2OC(C)(C)C)Cl)[C@@H]1C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.2
|
1051 |
EN300-370967_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCN5CCOC5=O |
−8.2
± 0.3
|
1052 |
EN300-370967_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCN5CCOC5=O |
−8.2
± 0.3
|
1053 |
EN300-314088_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@H]([C@@H](C5)CO)CO |
−8.2
± 0.3
|
1054 |
EN300-378343_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC=C[C@@H]5CO |
−8.2
± 0.3
|
1055 |
DAR-DIA-23e5a6a0-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CC6([NH2+]5)CC6)Cl |
−8.2
± 0.3
|
1056 |
EN300-23214_2_1 |
|
CCCNC(=O)[C@@H](C)NC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.4
|
1057 |
EDJ-MED-28ec730d-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CCOCC5 |
−8.2
± 0.2
|
1058 |
EN300-114134_3_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCC[N@]5CCCS5(=O)=O |
−8.2
± 0.4
|
1059 |
EN300-1699871_4_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOC[C@H]5CCS(=O)(=O)N5 |
−8.2
± 0.3
|
1060 |
EN300-04492_4_1 |
|
COCCCNC(=O)COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.5
|
1061 |
EN300-818706_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H]6C[C@H]5C(=O)N6 |
−8.2
± 0.3
|
1062 |
EN300-67533_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC[C@@H](C5CC5)O |
−8.2
± 0.3
|
1063 |
EN300-13668_2_1 |
|
CN(CC(=O)NC1CC1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.2
± 0.3
|
1064 |
EN300-25791_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CCN(CC5)C(=O)N |
−8.2
± 0.3
|
1065 |
EN300-331993_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)Nc5[nH]ccn5 |
−8.2
± 0.3
|
1066 |
EN300-36851_1_4 |
|
C[C@H]1C[C@H]1C(=O)NCCC(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.2
± 0.3
|
1067 |
EN300-1709410_2_4 |
|
C[C@H]1C[C@H](N1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−8.2
± 0.3
|
1068 |
EN300-260603_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5c[nH]c(=O)[nH]5 |
−8.2
± 0.3
|
1069 |
EN300-3451857_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CCC(=O)NC5=O |
−8.2
± 0.3
|
1070 |
EN300-45384_3_1 |
|
C[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N5CC[NH+](CC5)C |
−8.2
± 0.6
|
1071 |
EN300-379020_1_1 |
|
Cn1ccn2c(nnc2c1=O)CO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.2
± 0.2
|
1072 |
EN300-118760_3_2 |
|
C[C@](C1CC1)(C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−8.2
± 0.4
|
1073 |
EN300-66494_2_1 |
|
CNC(=O)NCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
1074 |
DAR-DIA-0d514e7d-21_1
|
|
C[C@H]1COc2c(cc(cc2N3CC[NH2+]CC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 |
−8.2
± 0.3
|
1075 |
EN300-251396_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCC[C@@](C5)(CO)O |
−8.2
± 0.5
|
1076 |
EN300-317555_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5=NCCO5 |
−8.2
± 0.3
|
1077 |
EN300-116092_2_1 |
|
CCS(=O)(=O)NCCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.5
|
1078 |
EN300-322400_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H](OCCO5)C(F)(F)F |
−8.2
± 0.2
|
1079 |
EN300-1699871_1_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5CCS(=O)(=O)N5 |
−8.2
± 0.2
|
1080 |
EN300-65839_1_2 |
|
CC[C@H](C(=O)N)O[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.2
|
1081 |
EN300-71560_1_1 |
|
COC(=O)NCCCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
1082 |
EN300-226314_4_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCOCC(=O)[C@@H]5CCS(=O)(=O)C5 |
−8.2
± 0.4
|
1083 |
EN300-1241327_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCOCC5 |
−8.2
± 0.4
|
1084 |
EN300-1241327_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)N5CCOCC5 |
−8.2
± 0.4
|
1085 |
EN300-185378_4_1 |
|
C[C@@H](COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−8.2
± 0.3
|
1086 |
EN300-6482967_4_1 |
|
CNS(=O)(=O)CCOCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.4
|
1087 |
EN300-132624_2_1 |
|
CCC(=O)CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−8.2
± 0.3
|
1088 |
DAR-DIA-0d514e7d-29_1
|
|
C[C@@H]1COc2ccc(cc2[C@]1(C)C(=O)Nc3cncc4c3cccc4)Cl |
−8.2
± 0.2
|
1089 |
EN300-44149_3_1 |
|
Cn1c2c(cn1)c(=O)[nH]c(n2)COCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−8.2
± 0.4
|
1090 |
EN300-1911992_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]([C@@H]5CCOC5)O |
−8.2
± 0.2
|
1091 |
EN300-253443_3_1 |
|
CCCN1C[C@@H](CC1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.2
± 0.3
|
1092 |
MAK-UNK-8be7dca9-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4OC[C@@H]3C[NH3+])Cl |
−8.2
± 0.1
|
1093 |
EN300-333677_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5C[C@@H]([C@@H](C5)CO)CO |
−8.2
± 0.3
|
1094 |
EN300-724976_3_2 |
|
C[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH+]5CCC(CC5)O |
−8.2
± 0.5
|
1095 |
EN300-26031_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5nnc6n5CCC6 |
−8.2
± 0.3
|
1096 |
EN300-37195_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)N[C@@H]5CCCCNC5=O |
−8.2
± 0.3
|
1097 |
EN300-77885_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H](CO)C5CC5 |
−8.2
± 0.3
|
1098 |
EN300-154201_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCOC[C@H]5CO |
−8.2
± 0.3
|
1099 |
EN300-154201_2_2 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCOC[C@H]5CO |
−8.2
± 0.3
|
1100 |
EN300-6255179_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCCn5cncn5 |
−8.1
± 0.3
|