Microstates

Showing 101 through 200 of 771
Rank Microstate SMILES ΔG / kcal M-1
101 JOH-UNI-a38a7bdd-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)C(F)(F)F −7.9 ± 0.2
102 RUB-POS-1325a9ea-4_1 molecule Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.92 ± 0.07
103 MAT-POS-d8472c4f-2_2 molecule COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.91 ± 0.09
104 EDJ-MED-ee07cf00-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N −7.91 ± 0.09
105 MIC-UNK-5a93dd5f-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 −7.9 ± 0.2
106 NAU-LAT-4ce8bf23-2_1 molecule c1ccc2c(c1)cncc2N(CCC(=O)N)C(=O)Cc3cccc(c3)Cl −7.9 ± 0.2
107 PET-UNK-1320d94d-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCC[C@@H](O4)C(=O)N5CCCC5 −7.9 ± 0.3
108 PET-UNK-ac320b15-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.9 ± 0.2
109 ROB-UNI-daaf9793-3_1 molecule c1ccc2c(c1)cc(cc2O)NC(=O)Cc3cccc(c3)Cl −7.9 ± 0.1
110 MAK-UNK-ffc90da7-6_1 molecule C[C@@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.2
111 JOH-UNI-a38a7bdd-5_3 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)[C@@H]4C[C@H]4F −7.8 ± 0.2
112 DAR-DIA-076fb6ea-9_2 molecule c1ccc2c(c1)cncc2N(C#C[C@H]3CCC[NH2+]3)C(=O)Cc4cccc(c4)Cl −7.8 ± 0.4
113 PET-UNK-e8c7a26f-2_1 molecule C=CC(=O)N(c1cccnc1)C(=O)Cc2cccc(c2)Cl −7.8 ± 0.2
114 PET-UNK-bbe8d7ff-1_1 molecule Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl −7.8 ± 0.2
115 DAR-DIA-076fb6ea-10_2 molecule Cc1ccncc1N(C#C[C@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl −7.8 ± 0.2
116 NAU-LAT-a5c7d7cb-6_2 molecule CC(=O)N1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cc[nH]c(=O)c3 −7.8 ± 0.3
117 MAT-POS-8293a91a-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.77 ± 0.09
118 MIC-UNK-5a93dd5f-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 −7.8 ± 0.2
119 PET-UNK-1320d94d-22_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2
120 JAN-GHE-5a013bed-6_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cnns2 −7.8 ± 0.1
121 RUB-POS-1325a9ea-14_1 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.72 ± 0.08
122 MIC-UNK-5a93dd5f-3_13 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 −7.7 ± 0.2
123 NAU-LAT-2fed8305-1_1 molecule CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.71 ± 0.05
124 EDJ-MED-cf4b0d25-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH2+]C[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.69 ± 0.10
125 JAN-GHE-f4ca5a00-18_1 molecule CCCC[C@@H](c1cccc(c1)Cl)C(=O)Nn2cncc2C3CC3 −7.7 ± 0.2
126 MIC-UNK-67d4a29a-4_1 molecule CN(c1cncc2c1c(ccc2)OC)C(=O)Cc3cccc(c3)Cl −7.7 ± 0.3
127 MAT-POS-29385cc1-1_1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.7 ± 0.1
128 EDJ-MED-cf4b0d25-5_2 molecule CN(C)C(=O)COCC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.66 ± 0.09
129 MIC-UNK-5a93dd5f-3_14 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@H]5CCCC[C@H]5C4 −7.7 ± 0.3
130 MAT-POS-8293a91a-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.64 ± 0.09
131 PET-UNK-1320d94d-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −7.6 ± 0.3
132 JOH-UNI-3fc3434e-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −7.6 ± 0.1
133 MAK-UNK-ffc90da7-5_1 molecule C[C@@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 −7.6 ± 0.2
134 MAT-POS-c0609ef7-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(F)F −7.6 ± 0.1
135 PET-UNK-158bee2a-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2ccns2 −7.6 ± 0.1
136 MIC-UNK-50cce87d-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl −7.6 ± 0.1
137 EDJ-MED-ee07cf00-2_1 molecule Cc1c(c(=O)n2c(n1)cc[nH]2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.2
138 PET-UNK-8df914d1-1_1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1
139 SAM-UNK-2684b532-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C −7.6 ± 0.1
140 PET-UNK-e274cad4-1_1 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.6 ± 0.1
141 EDJ-MED-ee07cf00-18_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.60 ± 0.09
142 PET-UNK-b1ef24dc-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 −7.6 ± 0.1
143 PET-UNK-ac320b15-3_1 molecule c1cc(cc(c1)Cl)[C@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 −7.6 ± 0.3
144 MAT-POS-29385cc1-2_1 molecule COc1cc2cncc(c2cc1F)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1
145 MIC-UNK-5a93dd5f-1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 −7.6 ± 0.2
146 MAT-POS-f7918075-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 −7.58 ± 0.02
147 MAT-POS-29385cc1-4_1 molecule Cc1cc(cc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl)F −7.6 ± 0.1
148 MAT-POS-f7918075-7_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −7.6 ± 0.1
149 EDJ-MED-ee07cf00-13_1 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.6 ± 0.2
150 JIN-POS-6dc588a4-22_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 −7.56 ± 0.07
151 JOH-UNI-ee5ed7c8-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F −7.6 ± 0.2
152 PET-UNK-f4e47ebd-2_1 molecule COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.5 ± 0.1
153 EDJ-MED-ee07cf00-14_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 −7.53 ± 0.09
154 MAT-POS-199e2e7c-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 −7.5 ± 0.1
155 RUB-POS-1325a9ea-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 −7.53 ± 0.07
156 JOH-UNI-a38a7bdd-3_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C(F)(F)F −7.5 ± 0.1
157 JAG-UCB-a3ef7265-10_1 molecule Cc1nnc(s1)NC(=O)Cc2cccc(c2F)Cl −7.5 ± 0.1
158 JAN-GHE-f4ca5a00-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 −7.5 ± 0.1
159 EDJ-MED-ee07cf00-11_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.5 ± 0.2
160 MIC-UNK-7574fcc6-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F −7.5 ± 0.1
161 EDJ-MED-ee07cf00-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4cc(c(=O)[nH]c4=O)Cl −7.44 ± 0.09
162 DAR-DIA-56cf811e-3_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −7.4 ± 0.3
163 EDJ-MED-ee07cf00-11_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.4 ± 0.2
164 MAT-POS-a13804f0-1_3 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.42 ± 0.09
165 EDJ-MED-ee07cf00-18_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.42 ± 0.09
166 ADA-UCB-6c2cb422-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.41 ± 0.02
167 MAT-POS-f7918075-3_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3 −7.41 ± 0.04
168 MIC-UNK-13557a72-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2C[NH+]3CCC2CC3 −7.4 ± 0.2
169 MIC-UNK-50cce87d-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.41 ± 0.02
170 EDJ-MED-ee07cf00-4_4 molecule C[C@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −7.40 ± 0.09
171 RUB-POS-1325a9ea-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CC(=O)N3 −7.4 ± 0.1
172 MAT-POS-bb423b95-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 −7.38 ± 0.03
173 MIC-UNK-5a93dd5f-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 −7.4 ± 0.2
174 RUB-POS-1325a9ea-3_1 molecule Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −7.36 ± 0.09
175 MIC-UNK-5a93dd5f-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@@H]5C4 −7.4 ± 0.2
176 MIC-UNK-5a93dd5f-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 −7.3 ± 0.2
177 PET-UNK-b1ef24dc-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 −7.35 ± 0.08
178 MIC-UNK-5a93dd5f-7_5 molecule CC(=O)N(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
179 ADA-UCB-6c2cb422-8_1 molecule COc1ccccc1OC[C@@H](c2cccc(c2)Cl)C(=O)Nc3cc(=O)[nH]c4c3cccc4 −7.3 ± 0.3
180 PET-UNK-b38839dc-1_1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.3 ± 0.1
181 EDJ-MED-cf4b0d25-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 −7.31 ± 0.08
182 JIN-POS-6dc588a4-13_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F −7.31 ± 0.04
183 JAN-GHE-f4ca5a00-19_2 molecule CCCC[C@H](c1cccc(c1)Cl)C(=O)Nn2cnnc2C3CC3 −7.3 ± 0.2
184 DAR-DIA-076fb6ea-7_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)C=C=C −7.3 ± 0.2
185 JAN-GHE-5a013bed-1_1 molecule Cc1c(n(nn1)NC(=O)Cc2cccc(c2)Cl)C −7.29 ± 0.07
186 EDJ-MED-cf4b0d25-4_2 molecule CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.27 ± 0.08
187 MIC-UNK-5a93dd5f-9_7 molecule CN(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
188 RUB-POS-1325a9ea-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.25 ± 0.03
189 MIC-UNK-5a93dd5f-3_9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 −7.2 ± 0.2
190 JAN-GHE-83b26c96-6_2 molecule C[C@H](c1cccc(c1)Cl)C(=O)Nc2cncnc2C(C)C −7.2 ± 0.1
191 MIC-UNK-5a93dd5f-2_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 −7.2 ± 0.2
192 PET-UNK-1320d94d-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.2 ± 0.2
193 BAR-COM-ebf5acce-14_1 molecule Cc1ccncc1N(CCn2cccn2)C(=O)Cc3cccc(c3)Cl −7.2 ± 0.2
194 MIC-UNK-5a93dd5f-7_7 molecule CC(=O)N(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.2 ± 0.2
195 MAK-UNK-ffc90da7-6_2 molecule C[C@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.2 ± 0.2
196 MIC-UNK-8971c93c-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]c(=O)[nH]3 −7.2 ± 0.1
197 EDJ-MED-ee07cf00-1_2 molecule Cn1c(=O)ccn(c1=O)CC(=O)N[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.22 ± 0.08
198 PET-UNK-1320d94d-28_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −7.2 ± 0.2
199 MIC-UNK-5a93dd5f-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 −7.2 ± 0.2
200 RUB-POS-1325a9ea-8_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncn3c2ncc3 −7.2 ± 0.1
Last updated 2021-11-12T06:17:11.317694+00:00
Generated by fah-xchem version pre-sprint-5+114.gd1dd4c5