Microstates

Showing 101 through 200 of 5077
Rank Microstate SMILES ΔG / kcal M-1
101 EDG-MED-90036822-77_1 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)[C@H]5C[C@](C5)(F)CO)cc1 −9.9 ± 0.2
102 MAT-POS-89e65850-1_1 molecule CO[C@@]1(CC(=O)Nc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.9 ± 0.3
103 MAT-POS-b5746674-108_2 molecule Cc1ccc(cc1)C[N@H+]2CC[C@@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −9.9 ± 0.2
104 MAK-UNK-ffc90da7-4_7 molecule C[C@@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.9 ± 0.2
105 MAK-UNK-83e0a0b4-4_2 molecule CCCCc1ccc2c(c1)[C@H](CCO2)C(=O)N(CCNC3C[NH2+]C3)c4cncc5c4cccc5 −9.9 ± 0.4
106 MIC-UNK-9582b2c5-2_3 molecule CC(=O)N1CC[C@@H]2[C@H](C1)C[C@@H](C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 −9.9 ± 0.2
107 MIC-UNK-cdc2493e-13_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4CCC(CC4)[NH+]5CCCCC5 −9.9 ± 0.2
108 EDJ-MED-50011917-2_1 molecule Cc1c(cc(cc1O[C@@H]2CC(=O)N2)Cl)CC(=O)Nc3cncc4c3cccc4 −9.9 ± 0.5
109 ALP-POS-2da19ca7-7_3 molecule C[C@@H]1C[N@](CC[C@@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.9 ± 0.4
110 MAK-UNK-c749d764-8_8 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)C(F)F −9.9 ± 0.2
111 VLA-UCB-34f3ed0c-17_1 molecule c1ccc2c(c1)cncc2N3C(=O)CN([C@@]4(C3=O)CCOc5c4cc(cc5)Cl)C(=O)C6CCCCC6 −9.9 ± 0.2
112 ADA-UCB-dc2b944c-11_1 molecule c1ccc2c(c1)c(cnc2Br)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.9 ± 0.3
113 KAD-UNI-877d7bed-11_3 molecule CC(C)([C@@H]1CCN(C1)C(=O)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl)O −9.9 ± 0.2
114 MAK-UNK-c749d764-26_4 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCCC[C@H]([C@@H]3O)Cl −9.9 ± 0.3
115 MIC-UNK-bcd487e9-4_1 molecule c1ccc2c(c1)cncc2NC(=O)N(C[C@@H]3CCCO3)c4cccc(c4)Cl −9.9 ± 0.2
116 DAR-DIA-ecdbc7dd-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CCCCC5 −9.9 ± 0.1
117 LON-WEI-4d77710c-28_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −9.9 ± 0.3
118 MAK-UNK-919546f0-5_1 molecule CN(CC(=O)Nc1cncc2c1cccc2)C=O −9.9 ± 0.2
119 RAL-THA-8416115c-2_1 molecule CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.9 ± 0.2
120 MAK-UNK-c749d764-15_12 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F)OCC4CCCCC4 −9.9 ± 0.2
121 VLA-UCB-1dbca3b4-16_1 molecule c1ccc2c(c1)cncc2NC(=O)C3=C(COc4c3cc(cc4)Cl)O −9.8 ± 0.3
122 ALP-POS-fab80cf2-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C([C@@H]4CC(=O)N4)(F)F −9.8 ± 0.2
123 NAU-LAT-b7d8c353-8_1 molecule c1cc(c2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)C[NH3+] −9.8 ± 0.3
124 MAT-POS-b5746674-105_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NC3CC[NH+](CC3)Cc4ccccc4 −9.8 ± 0.2
125 ALP-POS-2da19ca7-1_1 molecule CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.8 ± 0.2
126 MAT-POS-a13804f0-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −9.82 ± 0.09
127 DAR-DIA-0d514e7d-31_2 molecule C[C@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.8 ± 0.3
128 MAT-POS-bbbbc21a-1_1 molecule COc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −9.8 ± 0.5
129 LON-WEI-4d77710c-54_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CCC(CC3)Cc4ccccc4 −9.8 ± 0.2
130 JOH-SUS-a69c159d-6_2 molecule c1ccc2c(c1)c(c(nc2F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −9.8 ± 0.2
131 FRA-DIA-0fa076fe-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COc4c3cc(cc4Cl)O −9.8 ± 0.3
132 MAK-UNK-c749d764-33_4 molecule CS(=O)(=O)N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F −9.8 ± 0.3
133 LON-WEI-adc59df6-52_2 molecule CC(C)(C)c1ccc(cc1)N([C@H](c2cncc3c2cccc3)C(=O)NC(C)(C)C)C(=O)C=C −9.8 ± 0.3
134 VLA-UCB-34f3ed0c-19_1 molecule c1ccc2c(c1)cncc2N(C(=O)c3ccco3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −9.8 ± 0.3
135 ALP-UNI-44c99a80-4_1 molecule c1ccc2c(c1)cncc2N(Cc3cnco3)C(=O)Cc4cccc(c4)Cl −9.8 ± 0.3
136 EDJ-MED-28ec730d-2_1 molecule COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.8 ± 0.2
137 ED_-GRI-5b13fbe2-63_1 molecule Cc1c(nnn1CCCCO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C[NH3+] −9.7 ± 0.2
138 MIC-UNK-d36ab305-5_1 molecule CN(C)c1ccc(cc1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.7 ± 0.2
139 MIC-UNK-50cce87d-11_2 molecule Cc1cccc2c1c(cnc2)N3CCC[C@H](C3=O)c4cccc(c4)Cl −9.7 ± 0.2
140 DAR-DIA-0d514e7d-32_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3[C@H]4C[C@H]4CO[C@@H]5[C@@H]3C=C(C=C5)Cl −9.7 ± 0.2
141 MAT-POS-f9802937-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl −9.70 ± 0.10
142 MAK-UNK-c749d764-29_5 molecule c1ccc2c(c1)cncc2N(C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)C(=O)ON −9.7 ± 0.3
143 EDG-MED-ba1ac7b9-5_1 molecule CC[C@@H](CO)[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −9.7 ± 0.5
144 MAK-UNK-8be7dca9-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4OC[C@@H]3C[NH3+])Cl −9.7 ± 0.2
145 MIC-UNK-cdc2493e-8_6 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)[C@H]4CC[C@@H]5CCCC[C@H]5C4 −9.7 ± 0.2
146 ALP-UNI-8e43a71e-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCS(=O)(=O)[N@@]6[C@@H]5CCCC6 −9.7 ± 0.1
147 MIC-UNK-cdc2493e-20_1 molecule CC(=O)N(C)C1CCC(CC1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.7 ± 0.2
148 JOH-SUS-a69c159d-6_1 molecule c1ccc2c(c1)c(c(nc2F)F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −9.7 ± 0.2
149 ALF-EVA-650655fc-4_5 molecule C[N@@H+]1CC[C@@H](C1)CCN(c2cc(cc(c2)Cl)O[C@H]3CC(=O)N3)C(=O)Nc4cncc5c4cccc5 −9.7 ± 0.1
150 MIC-UNK-5a93dd5f-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 −9.7 ± 0.2
151 MAK-UNK-c749d764-24_3 molecule CCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −9.6 ± 0.3
152 MAT-POS-3b92565d-3_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −9.6 ± 0.3
153 RAL-THA-1d44ff04-5_1 molecule CNC(=O)c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −9.6 ± 0.4
154 LON-WEI-5e7d1b3e-56_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3ccsc3C(=O)OC −9.6 ± 0.2
155 MIC-UNK-0a05c952-2_4 molecule c1ccc2c(c1)cncc2N3[C@H](CC[C@H](C3=O)c4cccc(c4)Cl)[C@@H]5CO5 −9.6 ± 0.2
156 ADA-UCB-dc2b944c-14_1 molecule C[C@H]1COc2ccc(cc2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.6 ± 0.2
157 KAD-UNI-80f122c8-5_2 molecule C[N@@](C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.6 ± 0.4
158 MIC-UNK-644c43c7-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CNCC(F)(F)F −9.6 ± 0.2
159 VLA-UCB-34f3ed0c-12_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)CNC3=O −9.6 ± 0.4
160 MAK-UNK-f481d203-3_1 molecule c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)[NH3+] −9.6 ± 0.3
161 MAT-POS-4223bc15-18_1 molecule CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −9.56 ± 0.09
162 RAL-THA-4aa06b95-4_1 molecule CN(C)C(=O)N1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.6 ± 0.3
163 MAK-UNK-c749d764-2_7 molecule CC[C@@H]1CCC[C@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −9.6 ± 0.3
164 MAK-UNK-c749d764-31_6 molecule CC/C=C(/c1cncc2c1cccc2)\C(=O)C[C@H]3CCC[C@@H]([C@H]3O)C(F)F −9.5 ± 0.2
165 ALP-UNI-0676e700-24_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H](CC(=O)N5)C(F)(F)F −9.5 ± 0.4
166 MAT-POS-2492181e-9_1 molecule CC1CC[NH+](CC1)Cc2ccc(cc2)NC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −9.5 ± 0.2
167 ALP-UNI-0676e700-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc(cc5)CC(=O)N −9.5 ± 0.3
168 ALP-POS-e0fe77e5-7_1 molecule c1ccc2c(c1)cncc2N3CCC[C@]4(C3=O)CCOc5c4cc(cc5)Cl −9.5 ± 0.3
169 MIC-UNK-d36ab305-4_2 molecule CN(C)c1ccc(cc1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.3
170 PET-UNK-1b92fa34-4_1 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CS(=O)(=O)Cc4c3cc(c(c4)F)Cl −9.5 ± 0.3
171 MIC-UNK-cdc2493e-22_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCn3ccnn3)c4cccc(c4)Cl −9.5 ± 0.3
172 MIC-UNK-cdc2493e-5_2 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@H]5CCCC[C@@H]5C4 −9.5 ± 0.3
173 VLA-UCB-34f3ed0c-6_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C(=O)CC4CCCCC4 −9.5 ± 0.3
174 MIC-UNK-cdc2493e-21_4 molecule CC(=O)N(C)[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.2
175 ALP-UNI-8e43a71e-5_14 molecule C[C@H]1C[N@@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −9.5 ± 0.2
176 MIC-UNK-cdc2493e-3_1 molecule c1ccc(cc1)CCN(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.3
177 ALP-POS-e0fe77e5-4_1 molecule c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCOc5c4cc(c(c5)Cl)Cl −9.5 ± 0.2
178 DAR-DIA-9e4459de-15_1 molecule c1cc2c(c(c1)NC(=O)CCC(=O)Nc3ccc4c(c3)cncc4NC(=O)[C@@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −9.5 ± 0.3
179 LON-WEI-4d77710c-29_1 molecule CCOC(=O)Cc1csc(n1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −9.5 ± 0.2
180 MIC-UNK-5a93dd5f-7_2 molecule CC(=O)N(C)[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −9.5 ± 0.3
181 DAR-DIA-0d514e7d-31_6 molecule C[C@H]1CCO[C@@H]2C=CC(=C[C@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −9.5 ± 0.2
182 LON-WEI-af038623-3_1 molecule C=CC(=O)Nc1cncc2c1cccc2 −9.5 ± 0.3
183 MAK-UNK-ffc90da7-9_1 molecule C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −9.5 ± 0.3
184 ERI-UCB-ce40166b-10_1 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)O[C@@H]4CCC(=O)N4)C#N −9.5 ± 0.2
185 LAU-MED-88a3970a-14_1 molecule COCCCc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −9.5 ± 0.2
186 MAT-POS-4223bc15-26_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)CC(F)(F)F −9.4 ± 0.2
187 KAD-UNI-8a629cb0-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCC56CC(C5)(CO6)C(=O)N −9.4 ± 0.4
188 ALP-POS-966f8da6-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −9.4 ± 0.3
189 DAR-DIA-0cde14eb-50_1 molecule CC1(CC1)c2cccc(c2)NC(=O)Nc3cncc4c3cccc4 −9.4 ± 0.2
190 MAK-UNK-919546f0-4_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3ccccc3O −9.4 ± 0.3
191 JAG-UCB-706446eb-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCC(F)(F)F −9.4 ± 0.4
192 LON-WEI-4d77710c-7_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCC[N@@H+]3CCc4ccccc4C3 −9.4 ± 0.2
193 MAT-POS-e69ad64a-1_2 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCNc4c3cc(cc4)Cl −9.4 ± 0.4
194 MIC-UNK-9582b2c5-2_1 molecule CC(=O)N1CC[C@@H]2[C@@H](C1)C[C@@H](C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 −9.4 ± 0.5
195 MAK-UNK-c749d764-15_3 molecule C[C@@H](N(c1cncc2c1cccc2)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 −9.4 ± 0.2
196 EDJ-MED-28ec730d-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC5CCOCC5 −9.4 ± 0.3
197 MAT-POS-53907a1c-3_2 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCCC3)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −9.41 ± 0.10
198 VLA-UCB-05e51b3f-1_1 molecule CC(=O)N1CC[NH+](CC1)CC(=O)Nc2cncc3c2cccc3 −9.4 ± 0.3
199 RAL-THA-e002e396-1_1 molecule CS(=O)(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −9.4 ± 0.2
200 ALP-POS-2da19ca7-3_1 molecule Cn1cnc2c(c1=O)CCN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −9.4 ± 0.3
Last updated 2021-06-04T18:13:56.580002+00:00
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