| Rank |
Microstate |
SMILES |
ΔG / kcal M-1 |
| 101 |
EDJ-MED-ee07cf00-13_2
|
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−8.0
± 0.1
|
| 102 |
MIC-UNK-5a93dd5f-3_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−7.9
± 0.2
|
| 103 |
MIC-UNK-13557a72-1_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2C[NH+]3CCC2CC3 |
−7.9
± 0.1
|
| 104 |
PET-UNK-1320d94d-7_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 |
−7.9
± 0.2
|
| 105 |
RUB-POS-1325a9ea-3_1
|
|
Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.92
± 0.05
|
| 106 |
JAN-GHE-83b26c96-7_2
|
|
Cc1c(cncn1)NC(=O)[C@H](c2cccc(c2)Cl)C(C)C |
−7.9
± 0.1
|
| 107 |
EDJ-MED-ee07cf00-18_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 |
−7.89
± 0.09
|
| 108 |
MAK-UNK-f203cb68-12_1
|
|
Cc1cc(ncc1NC(=O)[C@@H](C)c2cccc(c2)Cl)c3ccncc3NC(=O)C |
−7.9
± 0.2
|
| 109 |
EDJ-MED-c8e7a002-2_1
|
|
COc1ccc2c(c1)c(n[nH]2)NC(=O)Cc3cccc(c3)Cl |
−7.9
± 0.1
|
| 110 |
JAN-GHE-83b26c96-8_1
|
|
CCC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C |
−7.86
± 0.07
|
| 111 |
PET-UNK-8df914d1-4_1
|
|
Cn1cncc1NC(=O)Cc2cccc(c2)Cl |
−7.84
± 0.07
|
| 112 |
EDJ-MED-cf4b0d25-3_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 |
−7.84
± 0.08
|
| 113 |
MIC-UNK-5a93dd5f-3_8
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 |
−7.8
± 0.2
|
| 114 |
ALP-POS-90e38439-3_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−7.8
± 0.1
|
| 115 |
JIN-POS-6dc588a4-22_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 |
−7.80
± 0.05
|
| 116 |
EDG-MED-0da5ad92-18_1
|
|
Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N |
−7.80
± 0.09
|
| 117 |
EDJ-MED-c8e7a002-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3c(cccc3F)[nH]n2 |
−7.80
± 0.09
|
| 118 |
VLA-UNK-9a7dc93f-7_1
|
|
CO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.80
± 0.09
|
| 119 |
PET-UNK-b38839dc-1_1
|
|
COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.79
± 0.09
|
| 120 |
MIC-UNK-5a93dd5f-3_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 |
−7.8
± 0.2
|
| 121 |
ADA-UCB-6c2cb422-11_1
|
|
COc1ccccc1CO[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 |
−7.8
± 0.2
|
| 122 |
PET-UNK-158bee2a-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 |
−7.78
± 0.09
|
| 123 |
TRY-UNI-9f475305-8_2
|
|
Cc1cc(no1)CN(C(=O)[C@H](C)c2cccc(c2)Cl)C(=O)NC3CC3 |
−7.8
± 0.2
|
| 124 |
MIC-UNK-50cce87d-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F |
−7.76
± 0.06
|
| 125 |
AGN-NEW-c7b24fe3-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2C#N |
−7.76
± 0.09
|
| 126 |
MAK-UNK-c749d764-22_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.8
± 0.3
|
| 127 |
JOH-UNI-6fede743-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cc(ccc3cnc2C(F)F)F |
−7.8
± 0.1
|
| 128 |
MAK-UNK-ffc90da7-4_5
|
|
C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.7
± 0.3
|
| 129 |
MAT-POS-d8472c4f-2_2
|
|
COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.73
± 0.09
|
| 130 |
JAN-GHE-5a013bed-9_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncnc2 |
−7.68
± 0.08
|
| 131 |
JIN-POS-6dc588a4-11_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F |
−7.67
± 0.06
|
| 132 |
VLA-UNK-411a133b-2_1
|
|
Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl |
−7.7
± 0.1
|
| 133 |
JOH-UNI-3fc3434e-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N |
−7.6
± 0.1
|
| 134 |
MIC-UNK-42806bd5-2_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−7.6
± 0.1
|
| 135 |
MAK-UNK-c749d764-22_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.6
± 0.3
|
| 136 |
MIC-UNK-5a93dd5f-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 |
−7.6
± 0.2
|
| 137 |
MAK-UNK-ffc90da7-4_8
|
|
C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.6
± 0.2
|
| 138 |
EDJ-MED-ee07cf00-12_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N |
−7.57
± 0.08
|
| 139 |
MIC-UNK-5a93dd5f-12_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 |
−7.6
± 0.2
|
| 140 |
PET-UNK-158bee2a-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 |
−7.56
± 0.09
|
| 141 |
EDG-MED-0da5ad92-14_1
|
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl |
−7.55
± 0.09
|
| 142 |
MIC-UNK-8373f97b-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCCC[C@@H]3NC2=O |
−7.5
± 0.1
|
| 143 |
MIC-UNK-7574fcc6-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F |
−7.54
± 0.07
|
| 144 |
PET-UNK-bbe8d7ff-1_1
|
|
Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl |
−7.54
± 0.09
|
| 145 |
ALP-POS-ddb41b15-9_1
|
|
COc1cccc(c1)[C@@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl |
−7.5
± 0.2
|
| 146 |
JOH-UNI-ee5ed7c8-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F |
−7.5
± 0.1
|
| 147 |
PET-UNK-f92d7c0c-9_1
|
|
CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl |
−7.5
± 0.1
|
| 148 |
DAR-DIA-076fb6ea-13_1
|
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/C[NH+](C)C |
−7.5
± 0.2
|
| 149 |
PET-UNK-b1ef24dc-3_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 |
−7.52
± 0.08
|
| 150 |
PET-UNK-f4e47ebd-2_1
|
|
COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl |
−7.51
± 0.09
|
| 151 |
ALP-POS-8b8a49e1-5_2
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@H]2CC(=O)NC2 |
−7.5
± 0.1
|
| 152 |
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 |
−7.50
± 0.10
|
| 153 |
EDG-MED-0da5ad92-5_2
|
|
Cc1ccncc1NC(=O)[C@H](CO)c2cccc(c2)Cl |
−7.5
± 0.1
|
| 154 |
SAM-UNK-2684b532-5_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F |
−7.5
± 0.1
|
| 155 |
EDJ-MED-ee07cf00-6_4
|
|
Cn1cc(cn1)C2=NO[C@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 |
−7.49
± 0.08
|
| 156 |
JAN-GHE-f4ca5a00-16_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 |
−7.5
± 0.1
|
| 157 |
EDJ-MED-cf4b0d25-5_1
|
|
CN(C)C(=O)COCC(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.48
± 0.08
|
| 158 |
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
|
| 159 |
NAU-LAT-a5c7d7cb-12_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−7.47
± 0.08
|
| 160 |
MIC-UNK-5a93dd5f-3_13
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 |
−7.5
± 0.2
|
| 161 |
ADA-UNI-f8e79267-7_1
|
|
CS(=O)(=O)NCCO[C@@H](c1cccc(c1)Cl)C(=O)Nc2cccnc2 |
−7.5
± 0.2
|
| 162 |
ADA-UCB-6c2cb422-1_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.46
± 0.01
|
| 163 |
JIN-POS-6dc588a4-13_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F |
−7.46
± 0.02
|
| 164 |
MAK-UNK-ffc90da7-8_1
|
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl |
−7.44
± 0.09
|
| 165 |
TRY-UNI-714a760b-15_2
|
|
Cc1c(cncc1NC(=O)[C@H](C)c2cccc(c2)Cl)N |
−7.44
± 0.09
|
| 166 |
PET-UNK-a692de38-1_1
|
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N |
−7.4
± 0.1
|
| 167 |
MIC-UNK-8373f97b-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2[C@@H]3CCC[C@@H]3NC2=O |
−7.4
± 0.1
|
| 168 |
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 |
−7.4
± 0.2
|
| 169 |
RUB-POS-1325a9ea-2_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F |
−7.39
± 0.07
|
| 170 |
JOH-UNI-abfda500-5_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N |
−7.39
± 0.09
|
| 171 |
ALP-POS-3fc1724e-8_1
|
|
c1ccc2c(c1)[nH]c(n2)NC(=O)[C@@H](CCC3CCCCC3)c4cccc(c4)Cl |
−7.4
± 0.2
|
| 172 |
MAK-UNK-ffc90da7-4_7
|
|
C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.4
± 0.3
|
| 173 |
EDJ-MED-cf4b0d25-5_2
|
|
CN(C)C(=O)COCC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 |
−7.38
± 0.08
|
| 174 |
MIC-UNK-5a93dd5f-1_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 |
−7.4
± 0.2
|
| 175 |
JAN-GHE-83b26c96-23_1
|
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F |
−7.36
± 0.09
|
| 176 |
PET-UNK-b1ef24dc-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 |
−7.36
± 0.08
|
| 177 |
MIC-UNK-5a93dd5f-2_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 |
−7.4
± 0.2
|
| 178 |
PET-UNK-f92d7c0c-4_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 |
−7.3
± 0.1
|
| 179 |
MIC-UNK-5a93dd5f-5_7
|
|
CC(=O)N[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.3
± 0.2
|
| 180 |
MIC-UNK-d36ab305-4_2
|
|
CN(C)c1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 |
−7.3
± 0.1
|
| 181 |
MAK-UNK-f203cb68-18_1
|
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)C(=O)Nc3cnccc3C |
−7.3
± 0.2
|
| 182 |
RUB-POS-1325a9ea-9_1
|
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl |
−7.3
± 0.1
|
| 183 |
JAN-GHE-f4ca5a00-19_1
|
|
CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 |
−7.3
± 0.2
|
| 184 |
MIC-UNK-13557a72-1_1
|
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2C[NH+]3CCC2CC3 |
−7.3
± 0.1
|
| 185 |
BAR-COM-0f94fc3d-38_2
|
|
CC[C@](c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O |
−7.3
± 0.1
|
| 186 |
JAN-GHE-5a013bed-3_1
|
|
c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl |
−7.32
± 0.07
|
| 187 |
MIC-UNK-5a93dd5f-2_3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@@H]5C4 |
−7.3
± 0.2
|
| 188 |
MIC-UNK-5a93dd5f-3_11
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 |
−7.3
± 0.2
|
| 189 |
VLA-UNK-4cf5aa07-1_1
|
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl |
−7.30
± 0.08
|
| 190 |
EDJ-MED-ee07cf00-16_1
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl |
−7.30
± 0.09
|
| 191 |
RUB-POS-1325a9ea-12_1
|
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 |
−7.29
± 0.06
|
| 192 |
NAU-LAT-e1818702-7_1
|
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl |
−7.3
± 0.1
|
| 193 |
RAL-THA-2d450e86-21_1
|
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl |
−7.26
± 0.06
|
| 194 |
WIL-UNI-2e73223c-4_1
|
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl |
−7.3
± 0.2
|
| 195 |
MAK-UNK-f203cb68-1_1
|
|
Cc1ccncc1NC(=O)[C@@H](Cc2ccncc2NC(=O)C)c3cccc(c3)Cl |
−7.3
± 0.1
|
| 196 |
JIN-POS-6dc588a4-18_1
|
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl |
−7.25
± 0.09
|
| 197 |
BEN-DND-02317c5c-8_1
|
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl |
−7.25
± 0.09
|
| 198 |
EDJ-MED-ee07cf00-12_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N |
−7.25
± 0.09
|
| 199 |
ROB-UNI-daaf9793-4_1
|
|
c1ccc2c(c1)C[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl |
−7.2
± 0.1
|
| 200 |
JAN-GHE-83b26c96-3_2
|
|
C[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2n3cccn3 |
−7.2
± 0.1
|