| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 5001 |
ALP-POS-2da19ca7-7_5
|
|
C[C@@H]1C[N@@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−0.8
± 0.4
|
| 5002 |
EDJ-MED-e9a22d5d-1_1
|
|
C#CC[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
−0.8
± 0.2
|
| 5003 |
MAT-POS-e9e99895-13_6
|
|
C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@@H]4CC[N@H+](C4)C |
−0.79
± 0.10
|
| 5004 |
MAT-POS-d8472c4f-1_1
|
|
c1ccc2c(c1)cncc2N3CC[C@@](C3=O)(c4cccc(c4)Cl)O |
−0.8
± 0.2
|
| 5005 |
EDG-MED-ba1ac7b9-25_2
|
|
C[C@H]1CN(CC[N@@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−0.77
± 0.09
|
| 5006 |
MAT-POS-4223bc15-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N |
−0.73
± 0.10
|
| 5007 |
DAR-DIA-f6ee7aeb-5_3
|
|
CCCOc1cc(cc(c1)Cl)[C@@H]2CC(=O)N(C[C@H]2c3c[nH]c(=O)[nH]c3=O)c4cncc5c4cccc5 |
−0.7
± 0.2
|
| 5008 |
EDG-MED-ba1ac7b9-28_1
|
|
C[N@@H+](CCO)C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−0.68
± 0.09
|
| 5009 |
MAK-UNK-c749d764-16_9
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)O |
−0.7
± 0.2
|
| 5010 |
ALP-POS-a0a4abd7-6_2
|
|
c1ccc2c(c1)cncc2N(CCc3ccc[nH]c3=O)C(=O)[C@H]4CCOc5c4ccc(c5)Cl |
−0.6
± 0.3
|
| 5011 |
ALP-UNI-8e43a71e-2_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@H]5CCC[N@@H+]6CCO |
−0.64
± 0.09
|
| 5012 |
EDG-MED-ba1ac7b9-20_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@H]5CC(F)F |
−0.61
± 0.09
|
| 5013 |
MAT-POS-a13804f0-1_4
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−0.60
± 0.10
|
| 5014 |
ALP-POS-5bb456a5-1_12
|
|
C[C@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C |
−0.55
± 0.10
|
| 5015 |
MAK-UNK-c749d764-28_8
|
|
c1ccc2c(c1)cncc2N(C=O)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
−0.5
± 0.2
|
| 5016 |
MAK-UNK-c749d764-4_6
|
|
CS[C@H]1CCC[C@@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 |
−0.4
± 0.2
|
| 5017 |
MAK-UNK-c749d764-16_3
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)O |
−0.4
± 0.2
|
| 5018 |
MIC-UNK-54748b58-1_2
|
|
CNC(=O)C[N@]1C[C@@H](c2cc(ccc2S1(=O)=O)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.3
± 0.2
|
| 5019 |
MAT-POS-932d1078-1_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@]5CC(F)(F)F |
−0.34
± 0.08
|
| 5020 |
PET-UNK-03fd2068-7_1
|
|
CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cc(cc4)F |
−0.3
± 0.5
|
| 5021 |
EDG-MED-ba1ac7b9-33_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCOC6 |
−0.3
± 0.5
|
| 5022 |
MAK-UNK-c749d764-6_2
|
|
C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−0.3
± 0.2
|
| 5023 |
MAT-POS-a13804f0-1_1
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−0.26
± 0.09
|
| 5024 |
DAR-DIA-ecdbc7dd-17_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCNc4c3cc(cc4)Cl)CNC(=O)C5CC5 |
−0.2
± 0.2
|
| 5025 |
PET-UNK-162c14b2-1_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)CC#N |
−0.2
± 0.1
|
| 5026 |
MIC-UNK-50cce87d-9_1
|
|
c1cc(cc(c1)Cl)[C@@H]2CCCN(C2=O)c3cncc4c3c(ccc4)F |
−0.2
± 0.1
|
| 5027 |
MAK-UNK-c749d764-5_5
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F |
−0.2
± 0.3
|
| 5028 |
UNK-UNK-2ede4078-90_1
|
|
Cc1ccc2c(c1)SCCCN2C(=O)Cc3cncc4c3cccc4 |
−0.2
± 0.5
|
| 5029 |
MAT-POS-b5746674-37_1
|
|
Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@@H]4CCCO4 |
−0.2
± 0.2
|
| 5030 |
EDJ-MED-96f6b92c-1_2
|
|
c1ccc2c(c1)cncc2N3CCC[C@](C3=O)(c4cccc(c4)Cl)O |
−0.1
± 0.4
|
| 5031 |
MIC-UNK-5a93dd5f-5_6
|
|
CC(=O)N[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.1
± 0.2
|
| 5032 |
PET-UNK-9bf1291a-4_1
|
|
CO[C@]1(C[N@@](Cc2c1cc(cc2)Cl)CC#N)C(=O)Nc3cncc4c3cc(cc4)F |
−0.1
± 0.6
|
| 5033 |
MAK-UNK-c749d764-15_4
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 |
−0.1
± 0.2
|
| 5034 |
MIC-UNK-c66144cb-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3ccc(cc3)F)c4cccc(c4)Cl |
−0.1
± 0.5
|
| 5035 |
MAT-POS-a3f7f96a-7_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cnn(c5)[C@@H]6CCS(=O)(=O)C6 |
−0.1
± 0.4
|
| 5036 |
MAK-UNK-c749d764-5_6
|
|
c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F |
−0.1
± 0.2
|
| 5037 |
MAT-POS-5369c344-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCc5cccnc5)Cl |
−0.03
± 0.08
|
| 5038 |
MIC-UNK-5a93dd5f-10_1
|
|
CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−0.0
± 0.2
|
| 5039 |
ED_-GRI-5b13fbe2-31_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[N@@H+]5CCNC(=O)C5 |
−0.0
± 0.1
|
| 5040 |
MIC-UNK-460e637d-1_2
|
|
C[N@H+]1CCN(C[C@@H]1CNS(=O)(=O)N)C(=O)Cc2cncc3c2cccc3 |
0.0
± 0.5
|
| 5041 |
MAT-POS-932d1078-1_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@@]5CC(F)(F)F |
0.10
± 0.10
|
| 5042 |
MAK-UNK-c749d764-18_3
|
|
CC(C)SCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
0.1
± 0.2
|
| 5043 |
EDJ-MED-8c98ee63-1_2
|
|
COCCC[NH2+]C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
0.12
± 0.09
|
| 5044 |
EDG-MED-ba1ac7b9-25_7
|
|
C[C@@H]1CN(CC[N@H+]1CCO)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
0.16
± 0.10
|
| 5045 |
PET-UNK-1320d94d-10_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 |
0.2
± 0.3
|
| 5046 |
ALF-EVA-82cf4849-13_2
|
|
CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)C5COC5 |
0.4
± 0.4
|
| 5047 |
ALP-UNI-8e43a71e-2_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@@H]5CCC[N@@H+]6CCO |
0.63
± 0.09
|
| 5048 |
EDJ-MED-ee07cf00-3_2
|
|
Cn1c2c(cn1)c(=O)n(cn2)CC(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
0.70
± 0.09
|
| 5049 |
MAT-POS-5d65ec79-1_2
|
|
CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
0.81
± 0.10
|
| 5050 |
MIC-UNK-d854bf4c-6_1
|
|
CS(=O)(=O)N1CCC2(CC1)CN(C(=O)[C@@H]2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 |
1.0
± 0.2
|
| 5051 |
MAT-POS-4223bc15-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@H+](Cc4c3cc(cc4)Cl)CC(=O)[O-] |
1.26
± 0.09
|
| 5052 |
ALP-POS-a0a4abd7-4_2
|
|
Cn1cc(c(=O)[nH]c1=O)NC[C@]2(CCOc3c2ccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
1.3
± 0.2
|
| 5053 |
PET-UNK-1320d94d-18_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
1.3
± 0.3
|
| 5054 |
EDG-MED-ba1ac7b9-15_1
|
|
C[C@@H]1C[N@@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C |
1.27
± 0.10
|
| 5055 |
MAT-POS-4223bc15-5_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)CCO |
1.3
± 0.2
|
| 5056 |
MAK-UNK-c749d764-25_8
|
|
COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F |
1.5
± 0.2
|
| 5057 |
ALF-EVA-650655fc-4_2
|
|
C[N@H+]1CC[C@@H](C1)CCN(c2cc(cc(c2)Cl)O[C@@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 |
1.5
± 0.6
|
| 5058 |
RAL-THA-58fba2bc-4_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OCCO |
1.6
± 0.2
|
| 5059 |
MAT-POS-d8472c4f-1_2
|
|
c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4cccc(c4)Cl)O |
1.6
± 0.5
|
| 5060 |
PET-UNK-1320d94d-6_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 |
1.7
± 0.6
|
| 5061 |
MAT-POS-4223bc15-24_3
|
|
CN(C)C(=O)C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl |
1.79
± 0.08
|
| 5062 |
ALF-EVA-07677224-10_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ncn5 |
2.1
± 0.4
|
| 5063 |
DAR-DIA-9e4459de-11_4
|
|
c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O |
2.2
± 0.6
|
| 5064 |
EDJ-MED-670ad2ee-2_2
|
|
CO[C@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 |
2.2
± 0.2
|
| 5065 |
MAT-POS-4223bc15-21_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)[O-] |
2.72
± 0.10
|
| 5066 |
NAU-LAT-2fed8305-8_1
|
|
c1ccc2c(c1)cncc2CC(=O)Nc3ccc(s3)Cl |
2.7
± 0.2
|
| 5067 |
MAK-UNK-c749d764-16_11
|
|
C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F)O |
2.8
± 0.2
|
| 5068 |
MIC-UNK-37660950-3_1
|
|
CS(=O)(=O)[N@@]1CCC[C@@H](C1)CNc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl |
3.0
± 0.6
|
| 5069 |
ALF-EVA-07677224-6_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5cnns5 |
3.2
± 0.3
|
| 5070 |
MIC-UNK-5a93dd5f-3_16
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
4.3
± 0.2
|
| 5071 |
EDJ-MED-ee07cf00-15_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 |
4.68
± 0.09
|
| 5072 |
MAT-POS-4223bc15-21_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)[O-] |
5.40
± 0.09
|
| 5073 |
MAT-POS-e9e99895-3_3
|
|
C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CCC(=O)NC4 |
6.54
± 0.09
|
| 5074 |
MAK-UNK-c749d764-15_16
|
|
C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F)OCC4CCCCC4 |
7.4
± 0.4
|
| 5075 |
NAU-LAT-0543f7f2-10_2
|
|
CC(=O)NCCOc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl |
9.0
± 0.4
|
| 5076 |
MAK-UNK-c749d764-8_3
|
|
c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F |
9.1
± 0.4
|
| 5077 |
MAK-UNK-c749d764-10_2
|
|
CSN(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F |
10.2
± 0.4
|