| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 1001 |
LON-WEI-5e7d1b3e-35_4
|
|
Cc1ccc(cc1)C[N@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C |
−7.9
± 0.4
|
| 1002 |
VLA-UNK-8e76d113-4_1
|
|
CO[C@]1(CCNc2c1cc(c(c2C#N)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.1
|
| 1003 |
EDJ-MED-cf877e1d-2_3
|
|
CN(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@](C1)(C(=O)Nc3cncc4c3cccc4)OC)Cl |
−7.9
± 0.2
|
| 1004 |
PET-UNK-d61f3ea6-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[N@@]5CCC(C5)(F)F |
−7.9
± 0.3
|
| 1005 |
MAT-POS-e6dd326d-8_1
|
|
C=CC(=O)NC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.91
± 0.09
|
| 1006 |
MIC-UNK-d854bf4c-2_1
|
|
CC(=O)N1CCC2(CC1)CN(C(=O)[C@@H]2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 |
−7.9
± 0.2
|
| 1007 |
MAT-POS-8a69d52e-4_1
|
|
C[C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−7.9
± 0.5
|
| 1008 |
EDG-MED-ba1ac7b9-22_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5Cc6c(nc[nH]6)C[C@@H]5C(=O)N |
−7.91
± 0.07
|
| 1009 |
ALP-POS-fe871b40-11_2
|
|
CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.91
± 0.09
|
| 1010 |
MAT-POS-24589f88-16_2
|
|
Cn1ccc(n1)C[N@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl |
−7.91
± 0.10
|
| 1011 |
DAR-DIA-0d514e7d-32_27
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl |
−7.9
± 0.3
|
| 1012 |
ALP-UNI-8d415491-5_1
|
|
CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl |
−7.91
± 0.09
|
| 1013 |
MAT-POS-4223bc15-30_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5 |
−7.90
± 0.10
|
| 1014 |
MAT-POS-f7918075-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3COc4c3cc(cc4)Cl |
−7.90
± 0.09
|
| 1015 |
MAT-POS-4223bc15-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCOC5 |
−7.90
± 0.08
|
| 1016 |
EDJ-MED-c82a5324-1_1
|
|
CNC(=O)[C@@H](CO)[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.9
± 0.2
|
| 1017 |
MAK-UNK-c749d764-3_2
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@@H]([C@@H]4O)C(F)F |
−7.9
± 0.2
|
| 1018 |
MAT-POS-9ff17035-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)Oc4cccc(=O)[nH]4 |
−7.90
± 0.09
|
| 1019 |
VLA-UCB-34f3ed0c-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)Cc5ccn[nH]5 |
−7.9
± 0.4
|
| 1020 |
EDJ-MED-37aac4bd-3_2
|
|
COC[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
| 1021 |
LON-WEI-5e7d1b3e-49_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccccn3 |
−7.9
± 0.3
|
| 1022 |
MAT-POS-b5746674-98_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 |
−7.9
± 0.2
|
| 1023 |
MAT-POS-4223bc15-37_1
|
|
Cn1c(cnn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl |
−7.90
± 0.09
|
| 1024 |
ALP-POS-347519b5-3_59
|
|
CS(=O)(=O)[N@@]1C[C@H]2[C@@H]3CC[C@H]([C@H]2[C@H](C1)C(=O)Nc4cncc5c4cccc5)O3 |
−7.9
± 0.2
|
| 1025 |
MAT-POS-f9802937-5_1
|
|
CNC(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.89
± 0.10
|
| 1026 |
MAK-UNK-c749d764-20_6
|
|
CCCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−7.9
± 0.2
|
| 1027 |
ALP-UNI-8e43a71e-15_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H]5C[C@@H]6[C@@H]5C[C@@H](C6)C(=O)N |
−7.9
± 0.4
|
| 1028 |
MIC-UNK-cdc2493e-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@@H]4CC[C@@H]5CCCC[C@@H]5C4 |
−7.9
± 0.2
|
| 1029 |
LON-WEI-9739a092-9_1
|
|
CCS(=O)(=O)N1CCN(CC1)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4 |
−7.89
± 0.08
|
| 1030 |
RAL-THA-8416115c-10_2
|
|
CNC(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
| 1031 |
ALP-POS-477dc5b7-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl |
−7.89
± 0.09
|
| 1032 |
CHO-MSK-a31cca77-2_2
|
|
Cn1cnnc1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.3
|
| 1033 |
MAT-POS-1f3f1a6f-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)[NH2+]CC4CC4 |
−7.89
± 0.10
|
| 1034 |
DAR-DIA-e7614d05-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OC(F)(F)F |
−7.9
± 0.4
|
| 1035 |
PET-UNK-dd44aeb6-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3Cl)Cl |
−7.89
± 0.09
|
| 1036 |
ALP-UNI-3735e77e-1_2
|
|
c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(c(c4)Cl)Cl |
−7.88
± 0.10
|
| 1037 |
RAL-THA-05e671eb-34_1
|
|
Cc1cccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.4
|
| 1038 |
EDJ-MED-50011917-3_2
|
|
COc1c(cc(cc1CC(=O)Nc2cncc3c2cccc3)Cl)C[C@H]4CC(=O)N4 |
−7.9
± 0.3
|
| 1039 |
MAT-POS-4223bc15-3_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 |
−7.88
± 0.10
|
| 1040 |
EDJ-MED-7320d5d2-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 |
−7.9
± 0.3
|
| 1041 |
MIC-UNK-5a93dd5f-9_5
|
|
CN(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.2
|
| 1042 |
RAL-THA-e002e396-11_2
|
|
COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.1
|
| 1043 |
DAR-DIA-53551c05-10_1
|
|
c1ccc2c(c1)cncc2CN3c4cc(ccc4C(=O)C3=O)Br |
−7.9
± 0.3
|
| 1044 |
MIC-UNK-5a93dd5f-7_5
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
| 1045 |
VLA-UCB-1dbca3b4-14_2
|
|
C[C@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.2
|
| 1046 |
ALP-POS-347519b5-2_28
|
|
CO[C@]1(C[N@](C[C@@H]2[C@H]1[C@H]3CC[C@@H]2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 |
−7.9
± 0.2
|
| 1047 |
LON-WEI-5e7d1b3e-5_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccc(c(c3)OC)OC |
−7.9
± 0.3
|
| 1048 |
ALP-UNI-0676e700-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)OCC(=O)N |
−7.9
± 0.4
|
| 1049 |
MIC-UNK-ea4eb352-11_1
|
|
CO[C@@]1(CCNc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.2
|
| 1050 |
ADA-UCB-dc2b944c-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(ccc4O)Cl |
−7.9
± 0.4
|
| 1051 |
DAR-DIA-5d6f1b43-10_1
|
|
c1ccc2c(c1)cncc2N3CCC4(CCCCC4)N(C3=O)c5cccc(c5)Cl |
−7.9
± 0.3
|
| 1052 |
DAR-DIA-0f2f46c9-8_1
|
|
CNS(=O)(=O)[N@@]1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.1
|
| 1053 |
RAL-THA-2d450e86-26_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F |
−7.87
± 0.10
|
| 1054 |
MAK-UNK-8be7dca9-6_1
|
|
c1cc(c2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)C[NH3+] |
−7.9
± 0.5
|
| 1055 |
ALP-UNI-3496895b-5_3
|
|
C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−7.9
± 0.4
|
| 1056 |
DAR-DIA-23e5a6a0-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)CCC6)Cl |
−7.9
± 0.4
|
| 1057 |
DAR-DIA-0d514e7d-27_1
|
|
C[C@@]1(c2cc(cc(c2OCC1(C)C)OC)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.3
|
| 1058 |
PET-UNK-12d8d43f-2_1
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−7.9
± 0.3
|
| 1059 |
DAR-DIA-0f2f46c9-9_2
|
|
CNS(=O)(=O)[N@]1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.9
± 0.2
|
| 1060 |
MAK-UNK-8be7dca9-4_2
|
|
c1cc2cncc(c2cc1N3CC[NH2+]CC3)NC(=O)[C@H]4CCOc5c4cc(cc5)Cl |
−7.9
± 0.3
|
| 1061 |
ALP-POS-477dc5b7-5_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@]4(C3=O)CCOc5c4cc(cc5)Cl |
−7.86
± 0.09
|
| 1062 |
JOH-UNI-ea72002d-3_4
|
|
c1ccc2c(c1)cncc2[C@H](C(=O)[C@H]3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O |
−7.9
± 0.6
|
| 1063 |
MIC-UNK-cdc2493e-19_1
|
|
CC(C)CCCN(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.9
± 0.4
|
| 1064 |
MIC-UNK-9582b2c5-3_1
|
|
CC(=O)N1CC[C@@H]2[C@@H](C1)CN(C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−7.9
± 0.2
|
| 1065 |
PET-UNK-689df078-4_2
|
|
C[N@H+]1CC(=O)N(C(=O)[C@@H]1c2cccc(c2)Cl)c3cncc4c3cccc4 |
−7.9
± 0.1
|
| 1066 |
ADA-UCB-dc2b944c-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F |
−7.9
± 0.2
|
| 1067 |
MIC-UNK-c66144cb-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl |
−7.9
± 0.3
|
| 1068 |
EDJ-MED-6864a934-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6c(nc5)n[nH]n6 |
−7.9
± 0.4
|
| 1069 |
EDJ-MED-50011917-2_2
|
|
Cc1c(cc(cc1O[C@H]2CC(=O)N2)Cl)CC(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 1070 |
JOH-UNI-f51e3bbc-4_2
|
|
COc1c(c2ccccc2cn1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−7.8
± 0.3
|
| 1071 |
RAL-THA-2d450e86-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N |
−7.85
± 0.10
|
| 1072 |
VLA-UNK-ba665ac8-1_1
|
|
c1ccc2c(c1)cncc2N3C(=O)C[NH2+][C@@]4(C3=O)CCOc5c4cc(cc5)Cl |
−7.8
± 0.2
|
| 1073 |
EDG-MED-971238d3-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O |
−7.84
± 0.09
|
| 1074 |
ALP-POS-d3acb8cc-2_1
|
|
C[C@@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 1075 |
MAT-POS-4223bc15-30_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5 |
−7.84
± 0.09
|
| 1076 |
EDG-MED-90036822-29_1
|
|
C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O |
−7.8
± 0.3
|
| 1077 |
EDJ-MED-1981ceba-2_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5 |
−7.8
± 0.3
|
| 1078 |
MIC-UNK-89b52b17-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4C[N@]5[C@@H]3CCCS5(=O)=O)Cl |
−7.8
± 0.3
|
| 1079 |
LAU-MED-88a3970a-4_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCCCO)Cl |
−7.8
± 0.2
|
| 1080 |
ALP-POS-e0fe77e5-13_1
|
|
c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl |
−7.83
± 0.10
|
| 1081 |
MAK-UNK-c749d764-20_4
|
|
CCCN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F |
−7.8
± 0.3
|
| 1082 |
MIC-UNK-bcd487e9-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)N(Cc3[nH]ncn3)c4cccc(c4)Cl |
−7.8
± 0.2
|
| 1083 |
ALP-POS-696356e4-1_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−7.83
± 0.10
|
| 1084 |
ALP-UNI-dbb9503d-1_2
|
|
CO[C@]1(CCN(C1=O)c2cncc3c2cccc3)c4cccc(c4)Cl |
−7.83
± 0.09
|
| 1085 |
EDJ-MED-6d9ff7d0-10_1
|
|
CS(=O)(=O)CCC[NH2+][C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.1
|
| 1086 |
VLA-UCB-1dbca3b4-6_2
|
|
c1ccc2c(c1)cncc2n3c(cc(c3O)c4cccc(c4)Cl)O |
−7.8
± 0.2
|
| 1087 |
MAT-POS-78e1d523-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCSc4c3cc(cc4)Cl |
−7.82
± 0.09
|
| 1088 |
MIC-UNK-cdc2493e-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@H]5CCC[C@@H]5C4 |
−7.8
± 0.3
|
| 1089 |
KAD-UNI-8a629cb0-17_1
|
|
C[N@@](C1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−7.8
± 0.4
|
| 1090 |
ALF-EVA-ced740bd-1_2
|
|
COc1c(ccc2c1c(cnc2)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)Cl |
−7.82
± 0.09
|
| 1091 |
BEN-DND-f2e727cd-6_2
|
|
C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−7.81
± 0.09
|
| 1092 |
BEN-DND-a7517465-2_1
|
|
c1cc2cncc(c2c(c1)O)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl |
−7.8
± 0.3
|
| 1093 |
MAT-POS-fce787c2-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)O |
−7.81
± 0.10
|
| 1094 |
ALP-POS-6d96567b-2_2
|
|
c1ccc2c(c1)cncc2N(Cc3c[nH]c(=O)[nH]c3=O)C(=O)[C@H]4CCOc5c4ccc(c5)Cl |
−7.8
± 0.2
|
| 1095 |
NAU-LAT-2fed8305-1_1
|
|
CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.8
± 0.5
|
| 1096 |
ALP-POS-5bb456a5-9_1
|
|
CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.8
± 0.4
|
| 1097 |
DAR-DIA-0f2f46c9-13_3
|
|
CN(C)S(=O)(=O)[N@@]1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.1
|
| 1098 |
BEN-DND-f2e727cd-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)N3CCNc4c3cc(cc4)Cl |
−7.8
± 0.2
|
| 1099 |
MAT-POS-4223bc15-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)[N@@]5CCC[C@@H]5CO |
−7.8
± 0.1
|
| 1100 |
ERI-UCB-b3e6b0c2-7_1
|
|
COCCOc1ccc2cncc(c2c1)NC(=O)[C@@H]3COc4c3cc(cc4)Cl |
−7.8
± 0.3
|