| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 7001 |
EN300-224665_2_2_1 |
|
C[C@]1(CN(CCOC1)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CO |
−6.2
± 0.4
|
| 7002 |
EN300-383824_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6c([nH]c5=O)CCOC6 |
−6.2
± 0.4
|
| 7003 |
BEN-DND-c852c98b-7_2
|
|
c1cc2cncc(c2cc1C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.2
± 0.2
|
| 7004 |
EN300-7438451_2_2_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCn6c(nnn6)C5 |
−6.2
± 0.3
|
| 7005 |
MAT-POS-e9e99895-13_2
|
|
C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@@H]4CC[N@@H+](C4)C |
−6.2
± 0.5
|
| 7006 |
LON-WEI-4d77710c-31_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 |
−6.2
± 0.4
|
| 7007 |
ALF-EVA-ced740bd-3_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3COc4c3cc(cc4)F |
−6.2
± 0.2
|
| 7008 |
MAK-UNK-c749d764-1_4
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@@H]3O)C4CC4 |
−6.2
± 0.3
|
| 7009 |
LON-WEI-4d77710c-51_1
|
|
Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−6.17
± 0.10
|
| 7010 |
MAT-POS-1f3f1a6f-2_1
|
|
C[NH+](C)[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3 |
−6.2
± 0.3
|
| 7011 |
LON-WEI-5e7d1b3e-27_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CCCCCC3 |
−6.2
± 0.4
|
| 7012 |
MAT-POS-f9802937-9_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl |
−6.2
± 0.3
|
| 7013 |
MIC-UNK-91acba05-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCCc4c3cc(cc4)Cl |
−6.2
± 0.3
|
| 7014 |
DAR-DIA-9e4459de-13_12
|
|
c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
−6.2
± 0.5
|
| 7015 |
RAL-THA-4aa06b95-2_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)C(=O)CO |
−6.2
± 0.4
|
| 7016 |
MAK-UNK-c749d764-3_3
|
|
CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@@H]4CCC[C@H]([C@@H]4O)C(F)F |
−6.2
± 0.5
|
| 7017 |
MIC-UNK-5a93dd5f-7_5
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.2
± 0.6
|
| 7018 |
RAL-THA-05e671eb-34_1
|
|
Cc1cccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−6.15
± 0.09
|
| 7019 |
RAL-THA-05e671eb-30_2
|
|
COc1c(ccc2c1[C@H](CCO2)C(=O)Nc3cncc4c3cccc4)Cl |
−6.1
± 0.3
|
| 7020 |
LON-WEI-af038623-3_1
|
|
C=CC(=O)Nc1cncc2c1cccc2 |
−6.1
± 0.3
|
| 7021 |
MIC-UNK-5a93dd5f-5_3
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.4
|
| 7022 |
ALP-POS-5bb456a5-9_1
|
|
CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.1
± 0.5
|
| 7023 |
EN300-158067_1_1_1 |
|
Cc1c(c(n(n1)C)n2cncn2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.1
± 0.3
|
| 7024 |
ALP-POS-696356e4-1_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.14
± 0.09
|
| 7025 |
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 |
−6.1
± 0.3
|
| 7026 |
MAT-POS-c7771779-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CC(=O)Nc4c3cc(cc4)Cl)O |
−6.1
± 0.3
|
| 7027 |
EN300-102853_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc6nn[n-][n+]6c5 |
−6.1
± 0.2
|
| 7028 |
EN300-7351945_2_2_1 |
|
CC1(C[C@H](CNC1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.1
± 0.4
|
| 7029 |
MAK-UNK-c749d764-5_3
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−6.1
± 0.4
|
| 7030 |
MAK-UNK-c749d764-25_3
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
−6.1
± 0.4
|
| 7031 |
EN300-1703825_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC[C@@H]6[C@H]5CS(=O)(=O)C6 |
−6.1
± 0.4
|
| 7032 |
EN300-259187_3_1_1 |
|
CCN1C[C@@H](CCC1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.1
± 0.2
|
| 7033 |
MAK-UNK-83e0a0b4-1_1_1
|
|
CCCCc1ccc2c(c1)[C@@H](CCO2)C(=O)N(CCNC3C[NH2+]C3)c4cncc5c4ccc(c5)CN6CC[NH2+]CC6 |
−6.1
± 0.6
|
| 7034 |
LON-WEI-4d77710c-44_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3ccco3 |
−6.11
± 0.10
|
| 7035 |
ALP-POS-d91e0300-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(c(c4)F)Cl |
−6.1
± 0.2
|
| 7036 |
EN300-72730_2_2_1 |
|
C[C@H](C#N)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.1
|
| 7037 |
MIC-UNK-5a93dd5f-3_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−6.1
± 0.4
|
| 7038 |
RAL-THA-2d450e86-1_1
|
|
c1ccc(cc1)CC(=O)Nc2cncc3c2cccc3 |
−6.1
± 0.2
|
| 7039 |
MAT-POS-afd4d4fd-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl |
−6.09
± 0.10
|
| 7040 |
LON-WEI-5e7d1b3e-4_1
|
|
Cc1ccc(c(c1)Br)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C |
−6.1
± 0.5
|
| 7041 |
MAT-POS-b5746674-104_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC4(CC3)OCCO4 |
−6.1
± 0.5
|
| 7042 |
VLA-UCB-1dbca3b4-14_2
|
|
C[C@]1(c2cc(ccc2OCC1=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.3
|
| 7043 |
MAK-UNK-c749d764-22_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.4
|
| 7044 |
EN300-71022_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC5CC[NH+](CC5)CCO |
−6.1
± 0.6
|
| 7045 |
MIC-UNK-5a93dd5f-7_4
|
|
CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.5
|
| 7046 |
ALP-UNI-3496895b-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 |
−6.1
± 0.4
|
| 7047 |
MAT-POS-8a69d52e-3_1
|
|
C[C@H]1C[C@@H](c2cc(ccc2O1)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.08
± 0.09
|
| 7048 |
EN300-217107_4_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@@H]5CC[C@@H]5C(=O)N |
−6.1
± 0.2
|
| 7049 |
RAL-THA-05e671eb-35_2
|
|
COc1cccc2c1[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 |
−6.1
± 0.3
|
| 7050 |
EN300-385132_1_1_3 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5[NH2+][NH2+][C@@H](N5)C6CCOCC6 |
−6.1
± 0.5
|
| 7051 |
KAD-UNI-80f122c8-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N |
−6.1
± 0.5
|
| 7052 |
LON-WEI-4d77710c-30_1
|
|
CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3nc4ccccc4s3 |
−6.1
± 0.7
|
| 7053 |
DAR-DIA-6a508060-5_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4C[C@H]5CC(=O)N5)Cl |
−6.1
± 0.4
|
| 7054 |
ALP-POS-477dc5b7-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCCc4c3cc(cc4)Cl |
−6.05
± 0.09
|
| 7055 |
ALP-UNI-b33a865d-1_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−6.0
± 0.4
|
| 7056 |
EDG-MED-ba1ac7b9-27_4
|
|
C[C@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO |
−6.0
± 0.6
|
| 7057 |
EN300-6497863_2_1_1 |
|
C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OCC[NH+](C)C |
−6.0
± 0.2
|
| 7058 |
RAL-THA-05e671eb-22_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cccc4F |
−6.0
± 0.2
|
| 7059 |
RAL-THA-8416115c-13_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ncn5 |
−6.0
± 0.4
|
| 7060 |
RAL-THA-8416115c-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5 |
−6.0
± 0.4
|
| 7061 |
EDG-MED-ba1ac7b9-14_2
|
|
C[N@]1CCN(C[C@@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.4
|
| 7062 |
EDG-MED-ba1ac7b9-25_2
|
|
C[C@H]1CN(CC[N@@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.6
|
| 7063 |
RAL-THA-8416115c-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5n[n-]nn5 |
−6.0
± 0.3
|
| 7064 |
EN300-02623_2_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)Nc5nc([nH]n5)CCCO |
−6.0
± 0.3
|
| 7065 |
EN300-145616_4_1_1 |
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)CCc5cnc[nH]5 |
−6.0
± 0.4
|
| 7066 |
MIC-UNK-5a93dd5f-6_1
|
|
CC(=O)N(C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.0
± 0.5
|
| 7067 |
MAK-UNK-919546f0-5_1
|
|
CN(CC(=O)Nc1cncc2c1cccc2)C=O |
−6.0
± 0.3
|
| 7068 |
RAL-THA-05e671eb-32_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4)Cl |
−6.0
± 0.3
|
| 7069 |
MIC-UNK-5a93dd5f-8_1
|
|
C[NH+](C)C1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.0
± 0.6
|
| 7070 |
EN300-6489289_2_1_1 |
|
Cc1nnc2n1[C@@H](CC2)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−6.0
± 0.3
|
| 7071 |
EDG-MED-ba1ac7b9-25_3
|
|
C[C@@H]1CN(CC[N@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.8
|
| 7072 |
LON-WEI-4d77710c-38_1
|
|
CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 |
−6.0
± 0.6
|
| 7073 |
EDJ-MED-4c7486ba-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5 |
−6.0
± 0.2
|
| 7074 |
MIC-UNK-9582b2c5-3_1
|
|
CC(=O)N1CC[C@@H]2[C@@H](C1)CN(C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 |
−6.0
± 0.4
|
| 7075 |
EDJ-MED-8c98ee63-1_2
|
|
COCCC[NH2+]C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−6.0
± 0.4
|
| 7076 |
EN300-92406_2_1_1 |
|
Cc1c([nH]c(=O)[nH]1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.2
|
| 7077 |
EN300-00271_2_1_1 |
|
C[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N |
−6.0
± 0.2
|
| 7078 |
MAT-POS-4211dce8-1_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)Cc3cccc(c3)Cl |
−6.0
± 0.3
|
| 7079 |
ALP-POS-ce760d3f-7_2
|
|
c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−6.0
± 0.3
|
| 7080 |
MAT-POS-e9e99895-10_2
|
|
C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)C[NH3+] |
−6.0
± 0.3
|
| 7081 |
EN300-52983_3_1_1 |
|
CN1C[C@@H](CCC1=O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−6.0
± 0.2
|
| 7082 |
RAL-THA-8416115c-8_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N |
−6.0
± 0.4
|
| 7083 |
RAL-THA-4aa06b95-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)C(=O)N |
−6.0
± 0.3
|
| 7084 |
RAL-THA-2d450e86-37_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3F |
−6.0
± 0.2
|
| 7085 |
EDG-MED-ba1ac7b9-15_7
|
|
C[C@@H]1C[N@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
−6.0
± 0.7
|
| 7086 |
CHO-MSK-a31cca77-2_1
|
|
Cn1cnnc1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.9
± 0.4
|
| 7087 |
RAL-THA-8416115c-11_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 |
−5.9
± 0.4
|
| 7088 |
EDG-MED-ba1ac7b9-31_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@H]6CCCOC6 |
−5.9
± 0.4
|
| 7089 |
MAK-UNK-919546f0-2_2
|
|
c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)[NH3+] |
−5.9
± 0.3
|
| 7090 |
VLA-UCB-05e51b3f-4_1
|
|
CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl |
−5.9
± 0.4
|
| 7091 |
RAL-THA-8416115c-1_2
|
|
c1ccc(cc1)CN2CC[C@@H](c3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.9
± 0.3
|
| 7092 |
RAL-THA-05e671eb-25_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cn4)Cl |
−5.9
± 0.2
|
| 7093 |
RAL-THA-8416115c-10_2
|
|
CNC(=O)CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.9
± 0.4
|
| 7094 |
DAR-DIA-0d514e7d-31_14
|
|
C[C@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.9
± 0.3
|
| 7095 |
BEN-BAS-5c03e89e-1_4
|
|
CC(C)([C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl)O |
−5.9
± 0.4
|
| 7096 |
EN300-36938_2_1_1 |
|
Cc1cc(no1)NC(=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.9
± 0.3
|
| 7097 |
MIC-UNK-67d4a29a-3_1
|
|
Cc1cccc2c1c(cnc2)N(C)C(=O)Cc3cccc(c3)Cl |
−5.9
± 0.3
|
| 7098 |
RAL-THA-05e671eb-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4)Cl |
−5.9
± 0.3
|
| 7099 |
JOH-UNI-a38a7bdd-5_3
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F |
−5.9
± 0.4
|
| 7100 |
DAR-DIA-0d514e7d-31_15
|
|
C[C@@H]1CCO[C@H]2C=CC(=C[C@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl |
−5.9
± 0.3
|