Microstates

Showing 101 through 200 of 7698
Rank Microstate SMILES ΔG / kcal M-1
101 EN300-1600312_1_1_1 molecule Cc1cc(nn1C)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.6 ± 0.2
102 EN300-25960_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCCC5)O −12.6 ± 0.4
103 EN300-702756_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CS(=O)(=O)CC(=O)N5 −12.6 ± 0.2
104 EN300-6277108_1_4_1 molecule CO[C@H]([C@H]1CCCO1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.6 ± 0.2
105 EN300-99391_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CO[C@H]5CCOC5 −12.5 ± 0.2
106 EN300-79180_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5CCOCC5)O −12.5 ± 0.3
107 EDJ-MED-6864a934-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](C5(CCC5)O)O −12.5 ± 0.3
108 EN300-195924_3_1_1 molecule C[C@@]1(CCC(=O)NC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.5 ± 0.3
109 ALP-UNI-44c99a80-2_1_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −12.5 ± 0.2
110 EN300-200426_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6n(n5)CCNC6=O −12.5 ± 0.2
111 EN300-7352736_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@@H]([C@@H](CO5)O)O −12.5 ± 0.3
112 DAR-DIA-5ff57136-10_1_1 molecule c1ccc2c(c1)cncc2N(C#CC#N)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.5 ± 0.1
113 DAR-DIA-5ff57136-12_1 molecule c1ccc2c(c1)cncc2N(C#C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −12.5 ± 0.2
114 EN300-298552_3_4_1 molecule CO[C@H]([C@H]1CCOC1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.5 ± 0.2
115 EN300-1273362_3_2_1 molecule C[C@]1(CN(C1=O)C)COCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.5 ± 0.4
116 EDG-MED-90036822-99_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]([C@@H](C5CCC5)O)F −12.5 ± 0.3
117 EN300-364679_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOCCn5cnnn5 −12.5 ± 0.3
118 EN300-106432_1_1_1 molecule C#CCOCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −12.4 ± 0.2
119 VLA-UCB-34f3ed0c-21_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@@H]5CC(=O)NC5 −12.4 ± 0.4
120 EN300-2908024_1_2_1 molecule CC[C@](C)(C(=O)N)C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −12.4 ± 0.3
121 EN300-1719160_1_1_1 molecule CCn1cnc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.4 ± 0.2
122 PET-UNK-12d8d43f-2_1 molecule COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −12.4 ± 0.3
123 EN300-332002_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCc6n5c(=O)ccc6 −12.4 ± 0.3
124 EN300-6487755_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@H]6C[C@@H](C5)[C@@H]([C@@H](C6)O)O −12.4 ± 0.3
125 EN300-246248_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5CCNC5=O −12.4 ± 0.2
126 EDJ-MED-6864a934-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCc6c5n[nH]n6 −12.4 ± 0.3
127 EN300-6744029_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccsc5n6cnnn6 −12.4 ± 0.3
128 EN300-261859_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c(=O)[nH]sn5 −12.4 ± 0.2
129 DAR-DIA-5ff57136-17_1 molecule c1ccc2c(c1)cncc2N(CC#CBr)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.4 ± 0.2
130 EN300-124652_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@H]5CC(=O)N −12.4 ± 0.2
131 VLA-UCB-551c2366-1_1_1 molecule CN(C)c1ccc(cc1)[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.4 ± 0.2
132 EDJ-MED-6864a934-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c6nccn6ccn5 −12.4 ± 0.2
133 EN300-304135_1_1_1 molecule CC[C@@]1(CCNC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.3 ± 0.3
134 EN300-24297_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5csnn5 −12.3 ± 0.2
135 EN300-61140_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CCc5nc(no5)c6[nH]ncn6 −12.3 ± 0.3
136 MAT-POS-e9e99895-2_2 molecule CC(C)[N@H+]1CCO[C@@H](C1)C(=O)N[C@@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −12.3 ± 0.3
137 EN300-365398_3_1_1 molecule Cn1c(nnn1)CCOCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.3 ± 0.2
138 EDJ-MED-6864a934-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cc6n(n5)CCO6 −12.3 ± 0.2
139 EN300-1248064_3_1_1 molecule CC(C)(C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnnn5 −12.3 ± 0.3
140 EN300-149296_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ncc(cn5)F −12.3 ± 0.2
141 EN300-133058_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccc6c(n5)n[nH]n6 −12.3 ± 0.2
142 EN300-173006_3_1_1 molecule C[C@@H](c1nnnn1C)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.3 ± 0.2
143 EN300-2007627_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@@H](C[C@@H](C5)CO)CO −12.3 ± 0.3
144 EN300-210110_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn(nn5)C6CC6 −12.3 ± 0.2
145 EN300-7494324_1_2_1 molecule Cc1c(nc[nH]1)C[C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −12.3 ± 0.3
146 EDG-MED-90036822-26_2 molecule Cn1cncc1[C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −12.3 ± 0.2
147 EN300-149013_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c(n[nH]n5)Cl −12.3 ± 0.2
148 EN300-176023_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c6n(nn5)CCNC6=O −12.3 ± 0.2
149 EN300-20496_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCO[C@@H]5CCOC5=O −12.3 ± 0.2
150 EN300-245264_3_1_1 molecule CC[C@@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnc(n5)C#N −12.3 ± 0.3
151 EN300-1251424_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccn(n5)CC#N −12.3 ± 0.3
152 VLA-UCB-05e51b3f-10_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl −12.3 ± 0.3
153 EN300-244278_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5C=C6COCC[N@@]6N5 −12.3 ± 0.3
154 ALF-EVA-0b412456-5_1 molecule c1cc2cncc(c2cc1C[NH3+])NC(=O)Cc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −12.3 ± 0.6
155 EN300-86878_1_1_1 molecule C#CCSCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −12.2 ± 0.2
156 VLA-UCB-50c39ae8-6_1 molecule c1ccc2c(c1)cncc2N(C(=O)CCl)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.2 ± 0.2
157 EN300-245264_1_2_1 molecule CC[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnc(n5)C#N −12.2 ± 0.3
158 EN300-123614_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C5(CC5)NC(=O)N −12.2 ± 0.3
159 EN300-09239_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc(c5)n6cnnn6 −12.2 ± 0.3
160 EN300-378044_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CC=CCO5 −12.2 ± 0.2
161 EN300-10334_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]56CCC(=O)N5CCS6 −12.2 ± 0.3
162 EN300-7549555_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5coc(n5)CO −12.2 ± 0.2
163 EN300-1703711_1_1_1 molecule COc1c(cnc(n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −12.2 ± 0.2
164 EN300-173006_3_2_1 molecule C[C@H](c1nnnn1C)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.2 ± 0.3
165 EN300-315238_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@H]5CC[C@H](O5)C(=O)N −12.2 ± 0.3
166 EN300-250112_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5csc(n5)CO −12.2 ± 0.2
167 EN300-6744028_1_5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5C[C@@H]6C[C@H]5[C@@H]([C@H]6O)O −12.2 ± 0.3
168 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 −12.2 ± 0.3
169 EN300-862094_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]5C(=O)N −12.2 ± 0.3
170 EN300-217499_3_2_1 molecule C[C@](C1CCOCC1)(C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −12.2 ± 0.4
171 EN300-302058_3_2_1 molecule CON1CC[C@H](C1=O)OCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.3
172 EN300-86357_1_1_1 molecule Cn1cc(nn1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.2
173 EN300-58864_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccc(nc5)C(=O)N −12.1 ± 0.3
174 EN300-373791_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5ccnn5CC#N −12.1 ± 0.3
175 DAR-DIA-5ff57136-16_2 molecule C[C@H](C#C)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −12.1 ± 0.1
176 EN300-69811_1_1_1 molecule Cn1cccc(c1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.3
177 EN300-147499_1_1_1 molecule Cc1cc(c(=O)[nH]n1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.3
178 EN300-3031933_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC[C@@]6(O5)CCOC6 −12.1 ± 0.3
179 EN300-1627945_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CO[C@H]5CCCOC5 −12.1 ± 0.2
180 EN300-6740329_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5[C@H]6CCC[C@@H]5C(=O)NC6 −12.1 ± 0.4
181 ALP-UNI-44c99a80-2_1 molecule c1ccc2c(c1)cncc2N(Cc3cnc[nH]3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl −12.1 ± 0.2
182 EN300-198515_3_2_1 molecule C[C@H](C(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cnc(n5)C#N −12.1 ± 0.3
183 ALP-UNI-3735e77e-1_2 molecule c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(c(c4)Cl)Cl −12.1 ± 0.3
184 EN300-122340_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCSCC5)O −12.1 ± 0.3
185 EN300-66845_1_1_1 molecule COC(=O)N1CCC[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.3
186 EN300-378828_3_1_1 molecule C[C@@H]1[C@H]([C@H](C(=O)N1C)O)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.1 ± 0.5
187 EDG-MED-90036822-98_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCC[N@@]5CC(F)F −12.1 ± 0.3
188 EDJ-MED-28ec730d-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCc5c[nH]nc5 −12.1 ± 0.2
189 EDG-MED-90036822-94_14 molecule C[C@H]1C[C@@H]1[C@H]([C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F)O −12.1 ± 0.2
190 EN300-26973_1_1_1 molecule Cc1nc(nn1c2[nH]ncn2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −12.1 ± 0.2
191 EN300-123712_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cccc(n5)n6cncn6 −12.1 ± 0.2
192 VLA-UCB-34f3ed0c-21_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)CC[C@@H]5CC(=O)NC5 −12.1 ± 0.3
193 GIA-UNK-80c9bc96-1_2 molecule c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl −12.1 ± 0.3
194 EN300-151461_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5cn(nn5)[C@@H]6CCOC6 −12.1 ± 0.2
195 EN300-6738732_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@]56COC[C@H]5C6(F)F −12.1 ± 0.2
196 EN300-6735902_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5[C@@H]6CC[C@@H]6C(=O)N5 −12.1 ± 0.3
197 EN300-21009_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5CCCO5 −12.0 ± 0.2
198 EN300-298552_1_4_1 molecule CO[C@H]([C@H]1CCOC1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −12.0 ± 0.3
199 EN300-6494158_3_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5C[C@H](CO5)CO −12.0 ± 0.3
200 BEN-BAS-c2bc0d80-7_1 molecule CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 −12.0 ± 0.3
Last updated 2021-02-17T18:02:40.003401+00:00
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