| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 101 |
EDJ-MED-50fe53e8-1_1
|
|
c1ccc2c(c1)cnnc2NC(=O)Cc3cccc(c3)Cl |
−8.00
± 0.06
|
| 102 |
JOH-UNI-50ce7ec3-3_1
|
|
C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl |
−8.0
± 0.2
|
| 103 |
MIC-UNK-13557a72-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2C[NH+]3CCC2CC3 |
−8.0
± 0.1
|
| 104 |
JAN-GHE-f4ca5a00-18_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 |
−8.0
± 0.2
|
| 105 |
PET-UNK-6314f867-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C#N |
−7.9
± 0.1
|
| 106 |
MIC-UNK-50cce87d-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F |
−7.92
± 0.06
|
| 107 |
BEN-DND-02317c5c-8_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−7.88
± 0.09
|
| 108 |
EDJ-MED-ee07cf00-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N |
−7.87
± 0.09
|
| 109 |
JAN-GHE-5a013bed-7_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 |
−7.86
± 0.09
|
| 110 |
MIC-UNK-5a93dd5f-1_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 |
−7.9
± 0.2
|
| 111 |
ADA-UCB-6c2cb422-11_1
|
|
COc1ccccc1CO[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−7.9
± 0.2
|
| 112 |
PET-UNK-b1ef24dc-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 |
−7.85
± 0.07
|
| 113 |
NAU-LAT-a5c7d7cb-14_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−7.8
± 0.1
|
| 114 |
AGN-NEW-c7b24fe3-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N |
−7.84
± 0.09
|
| 115 |
ALP-POS-ddb41b15-9_2
|
|
COc1cccc(c1)[C@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−7.8
± 0.2
|
| 116 |
EDJ-MED-ee07cf00-18_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 |
−7.79
± 0.09
|
| 117 |
JAG-UCB-a3ef7265-10_1
|
|
Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl |
−7.8
± 0.1
|
| 118 |
SAM-UNK-2684b532-7_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl |
−7.77
± 0.09
|
| 119 |
MAK-UNK-ffc90da7-4_6
|
|
C[C@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.2
|
| 120 |
EDJ-MED-ee07cf00-6_4
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.77
± 0.08
|
| 121 |
MIC-UNK-5a93dd5f-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 |
−7.8
± 0.2
|
| 122 |
MIC-UNK-8373f97b-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@@H]3NC2=O |
−7.8
± 0.1
|
| 123 |
JOH-UNI-3fc3434e-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−7.8
± 0.1
|
| 124 |
AGN-NEW-c7b24fe3-5_1
|
|
C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−7.75
± 0.10
|
| 125 |
JOH-UNI-3fc3434e-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−7.7
± 0.1
|
| 126 |
ALP-POS-90e38439-3_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−7.7
± 0.1
|
| 127 |
VLA-UNK-411a133b-1_1
|
|
Cn1nc(nn1)NC(=O)Cc2cccc(c2)Cl |
−7.74
± 0.09
|
| 128 |
ADA-UCB-6c2cb422-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](COc2ccccc2OC)c3cccc(c3)Cl |
−7.7
± 0.2
|
| 129 |
JAN-GHE-f4ca5a00-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 |
−7.7
± 0.1
|
| 130 |
EDJ-MED-cf4b0d25-5_1
|
|
CN(C)C(=O)COCC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.72
± 0.09
|
| 131 |
JAN-GHE-83b26c96-7_2
|
|
Cc1c(cncn1)NC(=O)[C@H](c2cccc(c2)Cl)C(C)C |
−7.7
± 0.1
|
| 132 |
RUB-POS-1325a9ea-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 |
−7.71
± 0.08
|
| 133 |
JAN-GHE-5a013bed-3_1
|
|
c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl |
−7.71
± 0.07
|
| 134 |
PET-UNK-ac320b15-3_1
|
|
c1cc(cc(c1)Cl)[C@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 |
−7.7
± 0.2
|
| 135 |
MAK-UNK-ffc90da7-3_2
|
|
CC(C)OC[C@H](c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C |
−7.7
± 0.1
|
| 136 |
MAT-POS-d8472c4f-2_2
|
|
COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.70
± 0.09
|
| 137 |
MAR-TRE-f6f5f473-93_1
|
|
Cc1ccc(cc1)Cn2c3cccnc3n(c2=O)CCNC(=O)Cc4cccc(c4)Cl |
−7.7
± 0.2
|
| 138 |
MIC-UNK-5a93dd5f-3_13
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 |
−7.7
± 0.2
|
| 139 |
JAN-GHE-5a013bed-10_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc(c2Cl)Cl |
−7.68
± 0.08
|
| 140 |
ALP-POS-8b8a49e1-8_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCNC(=O)C2 |
−7.7
± 0.2
|
| 141 |
JOH-UNI-50ce7ec3-2_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F |
−7.7
± 0.3
|
| 142 |
MIC-UNK-5a93dd5f-9_6
|
|
CN(C)[C@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.2
|
| 143 |
MIC-UNK-13557a72-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2C[NH+]3CCC2CC3 |
−7.7
± 0.1
|
| 144 |
JOH-UNI-50ce7ec3-6_1
|
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F |
−7.6
± 0.2
|
| 145 |
RUB-POS-1325a9ea-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.62
± 0.06
|
| 146 |
EDJ-MED-6e43a462-2_1
|
|
COc1ccc2[nH+]cc(n2c1)NC(=O)Cc3cccc(c3)Cl |
−7.6
± 0.2
|
| 147 |
PET-UNK-e44ffd04-1_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−7.62
± 0.09
|
| 148 |
MAK-UNK-ffc90da7-7_2
|
|
CC(C)OC[C@H]([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−7.6
± 0.4
|
| 149 |
JAN-GHE-83b26c96-1_1
|
|
CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C |
−7.60
± 0.09
|
| 150 |
RUB-POS-1325a9ea-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F |
−7.59
± 0.07
|
| 151 |
EDG-MED-0da5ad92-18_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N |
−7.59
± 0.10
|
| 152 |
JAN-GHE-f4ca5a00-19_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−7.6
± 0.2
|
| 153 |
ADA-UCB-6c2cb422-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.55
± 0.02
|
| 154 |
MIC-UNK-5a93dd5f-3_16
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@H]5C4 |
−7.6
± 0.2
|
| 155 |
JIN-POS-6dc588a4-22_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 |
−7.55
± 0.06
|
| 156 |
ADA-UNI-f8e79267-11_1
|
|
C[NH2+]CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−7.5
± 0.1
|
| 157 |
MIC-UNK-b12b7f76-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)NC23C[C@H]4C[C@@H](C2)C[NH+](C4)C3 |
−7.5
± 0.1
|
| 158 |
MIC-UNK-5a93dd5f-3_9
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−7.5
± 0.2
|
| 159 |
TRY-UNI-9f475305-8_1
|
|
Cc1cc(no1)CN(C(=O)[C@@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 |
−7.5
± 0.1
|
| 160 |
EDJ-MED-6e43a462-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c[nH+]c3n2cncc3 |
−7.53
± 0.10
|
| 161 |
JOH-UNI-a38a7bdd-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F |
−7.5
± 0.1
|
| 162 |
VLA-UNK-411a133b-2_1
|
|
Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl |
−7.5
± 0.1
|
| 163 |
MIC-UNK-5a93dd5f-7_5
|
|
CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.5
± 0.2
|
| 164 |
MAT-POS-f7918075-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 |
−7.51
± 0.06
|
| 165 |
PET-UNK-f92d7c0c-6_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CCCOC2 |
−7.5
± 0.1
|
| 166 |
EDJ-MED-cf4b0d25-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 |
−7.50
± 0.09
|
| 167 |
JAN-GHE-83b26c96-9_1
|
|
Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
−7.5
± 0.1
|
| 168 |
TRY-UNI-714a760b-15_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)N |
−7.50
± 0.09
|
| 169 |
TRY-UNI-9f475305-7_1
|
|
Cc1cc(no1)CN(C(=O)Cc2cccc(c2)Cl)C(=O)NC3CC3 |
−7.5
± 0.2
|
| 170 |
PET-UNK-1320d94d-8_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
−7.5
± 0.2
|
| 171 |
EDJ-MED-cf4b0d25-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH2+]C[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 |
−7.48
± 0.09
|
| 172 |
JIN-POS-6dc588a4-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F |
−7.47
± 0.03
|
| 173 |
JOH-UNI-ee5ed7c8-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−7.5
± 0.1
|
| 174 |
TRY-UNI-714a760b-3_1
|
|
Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N |
−7.45
± 0.06
|
| 175 |
EDG-MED-0da5ad92-17_1
|
|
Cc1cc(ncc1NC(=O)Cc2cccc(c2)Cl)N |
−7.43
± 0.10
|
| 176 |
JAG-UCB-a3ef7265-17_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl |
−7.4
± 0.1
|
| 177 |
DAR-DIA-076fb6ea-5_1
|
|
c1ccc2c(c1)cncc2N(C#CC#N)C(=O)Cc3cccc(c3)Cl |
−7.4
± 0.2
|
| 178 |
PET-UNK-b1ef24dc-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 |
−7.42
± 0.08
|
| 179 |
PET-UNK-f92d7c0c-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 |
−7.4
± 0.1
|
| 180 |
MIC-UNK-5a93dd5f-12_4
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−7.4
± 0.2
|
| 181 |
PET-UNK-bbe8d7ff-1_1
|
|
Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl |
−7.40
± 0.10
|
| 182 |
ALP-POS-8b8a49e1-8_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCNC(=O)C2 |
−7.4
± 0.2
|
| 183 |
MAK-UNK-c749d764-22_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.4
± 0.3
|
| 184 |
MAK-UNK-ffc90da7-7_4
|
|
CC(C)OC[C@H]([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)[NH2+]C |
−7.4
± 0.3
|
| 185 |
EDJ-MED-cf4b0d25-5_2
|
|
CN(C)C(=O)COCC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.36
± 0.08
|
| 186 |
MAT-POS-a13804f0-1_4
|
|
Cc1nc2n(n1)C[C@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.36
± 0.08
|
| 187 |
MIC-UNK-5a93dd5f-3_11
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−7.4
± 0.2
|
| 188 |
PET-UNK-1320d94d-21_1
|
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.4
± 0.2
|
| 189 |
PET-UNK-b38839dc-1_1
|
|
COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.34
± 0.08
|
| 190 |
MAK-UNK-f203cb68-18_1
|
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−7.3
± 0.2
|
| 191 |
JAN-GHE-83b26c96-8_1
|
|
CCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−7.33
± 0.07
|
| 192 |
JOH-UNI-3fc3434e-1_1
|
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.1
|
| 193 |
MAT-POS-afd4d4fd-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl |
−7.30
± 0.05
|
| 194 |
MIC-UNK-50cce87d-4_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.1
|
| 195 |
MAK-UNK-c749d764-22_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.3
± 0.3
|
| 196 |
MIC-UNK-5a93dd5f-3_7
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−7.3
± 0.2
|
| 197 |
EDJ-MED-ee07cf00-10_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F |
−7.28
± 0.09
|
| 198 |
JAN-GHE-83b26c96-23_1
|
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F |
−7.28
± 0.09
|
| 199 |
PET-UNK-b1ef24dc-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 |
−7.27
± 0.08
|
| 200 |
ROB-UNI-daaf9793-2_1
|
|
c1ccc2c(c1)[C@@H](CC(=O)N2)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.2
|