Microstates

Showing 101 through 200 of 763
Rank Microstate SMILES ΔG / kcal M-1
101 PET-UNK-ac320b15-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@@H](O4)C(=O)N5CCCC5 −8.1 ± 0.3
102 MAT-POS-29385cc1-4_1 molecule Cc1cc(cc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl)F −8.10 ± 0.10
103 MIC-UNK-5a93dd5f-3_11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@H]5C4 −8.1 ± 0.2
104 PET-UNK-8df914d1-1_1 molecule COc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −8.1 ± 0.1
105 PET-UNK-12d8d43f-1_1 molecule c1ccc2c(c1)cncc2N(C=O)C(=O)Cc3cccc(c3)Cl −8.0 ± 0.1
106 MIC-UNK-5a93dd5f-3_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@@H]5CCCC[C@@H]5C4 −8.0 ± 0.2
107 SAM-UNK-2684b532-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C −8.0 ± 0.2
108 JIN-POS-6dc588a4-11_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F −7.99 ± 0.07
109 TRY-UNI-9f475305-3_1 molecule Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)c3nnc(s3)C −8.0 ± 0.1
110 EDJ-MED-cf4b0d25-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 −7.97 ± 0.09
111 PET-UNK-1320d94d-27_1 molecule CN([C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4C[C@@H](O4)C(=O)N5CCCC5 −8.0 ± 0.2
112 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 −7.96 ± 0.09
113 MIC-UNK-5a93dd5f-12_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@]4CC[C@H](C4)[NH+]5CCCCC5 −8.0 ± 0.2
114 PET-UNK-1320d94d-2_1 molecule CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.0 ± 0.2
115 ALP-POS-3fc1724e-8_2 molecule c1ccc2c(c1)[nH]c(n2)NC(=O)[C@H](CCC3CCCCC3)c4cccc(c4)Cl −7.9 ± 0.3
116 VLA-UCB-05e51b3f-15_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)CCl −7.9 ± 0.2
117 MIC-UNK-50cce87d-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)Cl −7.9 ± 0.1
118 RUB-POS-1325a9ea-4_1 molecule Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.91 ± 0.07
119 SAM-UNK-2684b532-1_2 molecule Cc1ccncc1NC(=O)[C@H](c2ccccc2)c3cccc(c3)Cl −7.9 ± 0.2
120 PET-UNK-1320d94d-26_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −7.9 ± 0.2
121 MAT-POS-d8472c4f-2_2 molecule COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.89 ± 0.09
122 MAK-UNK-ffc90da7-4_5 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.9 ± 0.3
123 MIC-UNK-5a93dd5f-12_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@]4CC[C@@H](C4)[NH+]5CCCCC5 −7.9 ± 0.2
124 PET-UNK-a692de38-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N −7.9 ± 0.2
125 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 −7.84 ± 0.09
126 RUB-POS-1325a9ea-15_1 molecule Cn1c2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.1
127 MIC-UNK-5a93dd5f-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 −7.8 ± 0.2
128 ALP-POS-ddb41b15-9_2 molecule COc1cccc(c1)[C@H](c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl −7.8 ± 0.3
129 EDG-MED-0da5ad92-18_1 molecule Cc1ccnc(c1NC(=O)Cc2cccc(c2)Cl)N −7.81 ± 0.08
130 MIC-UNK-5a93dd5f-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 −7.8 ± 0.2
131 MAT-POS-29385cc1-2_1 molecule COc1cc2cncc(c2cc1F)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.1
132 JIN-POS-6dc588a4-22_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccs3 −7.80 ± 0.07
133 ALP-POS-95b75b4d-6_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c[nH]ccc2=O −7.8 ± 0.1
134 MIC-UNK-5a93dd5f-5_7 molecule CC(=O)N[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.2
135 RAL-THA-2d450e86-22_1 molecule COc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 −7.8 ± 0.1
136 PET-UNK-b1ef24dc-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 −7.8 ± 0.1
137 MAT-POS-f7918075-5_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cncc3 −7.77 ± 0.02
138 PET-UNK-f4e47ebd-2_1 molecule COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl −7.8 ± 0.2
139 PET-UNK-f4e47ebd-1_1 molecule COc1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.8 ± 0.1
140 DAR-DIA-076fb6ea-8_1 molecule C=C=CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −7.8 ± 0.2
141 EDJ-MED-ee07cf00-18_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −7.75 ± 0.09
142 RUB-POS-1325a9ea-14_1 molecule Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.74 ± 0.08
143 NAU-LAT-2fed8305-1_1 molecule CC(C)(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.73 ± 0.05
144 EDJ-MED-ee07cf00-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N −7.72 ± 0.09
145 EDJ-MED-ee07cf00-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cn4c(=O)c(=O)n5c(n4)CCC5 −7.72 ± 0.09
146 JOH-UNI-a38a7bdd-2_1 molecule c1ccc2c(c1)cncc2N(CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −7.7 ± 0.3
147 MAT-POS-c0609ef7-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(F)F −7.7 ± 0.1
148 MAT-POS-a13804f0-1_3 molecule Cc1nc2n(n1)C[C@@H](CC2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.70 ± 0.09
149 MIC-UNK-5a93dd5f-2_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCCC[C@H]5C4 −7.7 ± 0.2
150 JOH-UNI-3fc3434e-12_1 molecule CN(c1cncc2c1N(CCO2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −7.7 ± 0.1
151 PET-UNK-1320d94d-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCC5 −7.7 ± 0.2
152 EDJ-MED-cf4b0d25-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 −7.67 ± 0.09
153 MAT-POS-199e2e7c-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2c3cn[nH]c3ccn2 −7.7 ± 0.1
154 MIC-UNK-5a93dd5f-9_8 molecule CN(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.2
155 PET-UNK-ac320b15-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@H](O4)C(=O)N5CCCC5 −7.7 ± 0.2
156 MAT-POS-29385cc1-1_1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.7 ± 0.1
157 JAN-GHE-f4ca5a00-14_1 molecule c1cc(cc(c1)Cl)CC(=O)Nn2cncc2C3CC3 −7.6 ± 0.1
158 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
159 DAR-DIA-076fb6ea-10_2 molecule Cc1ccncc1N(C#C[C@H]2CCC[NH2+]2)C(=O)Cc3cccc(c3)Cl −7.6 ± 0.2
160 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 −7.63 ± 0.10
161 EDG-MED-0da5ad92-1_1 molecule Cc1ccncc1N(C)C(=O)Cc2cccc(c2)Cl −7.6 ± 0.1
162 PET-UNK-b38839dc-1_1 molecule COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.1
163 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
164 MAT-POS-bb423b95-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 −7.60 ± 0.03
165 JOH-UNI-3fc3434e-1_1 molecule C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −7.6 ± 0.2
166 JOH-UNI-50ce7ec3-4_1 molecule c1ccc2c(c1)c(cnc2C(F)F)N(C(=O)Cc3cccc(c3)Cl)S(=O)(=O)F −7.6 ± 0.4
167 EDJ-MED-cf4b0d25-5_2 molecule CN(C)C(=O)COCC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.57 ± 0.09
168 ABI-SAT-4d06482b-2_1 molecule Cc1c(cncn1)NC(=O)Cc2cccc(c2)Cl −7.6 ± 0.1
169 ADA-UCB-6c2cb422-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.56 ± 0.02
170 MAK-UNK-ffc90da7-5_1 molecule C[C@@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 −7.5 ± 0.2
171 RUB-POS-1325a9ea-2_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.54 ± 0.02
172 MAK-UNK-ffc90da7-6_2 molecule C[C@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.5 ± 0.2
173 MIC-UNK-50cce87d-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F −7.53 ± 0.02
174 JOH-UNI-a38a7bdd-4_1 molecule Cc1ccncc1N(CC(F)(F)F)C(=O)Cc2cccc(c2)Cl −7.5 ± 0.2
175 JIN-POS-6dc588a4-13_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F −7.52 ± 0.03
176 SAM-UNK-2684b532-1_1 molecule Cc1ccncc1NC(=O)[C@@H](c2ccccc2)c3cccc(c3)Cl −7.5 ± 0.1
177 RUB-POS-1325a9ea-16_1 molecule c1ccc2c(c1)[C@@H](CC2=O)NC(=O)Cc3cccc(c3)Cl −7.5 ± 0.1
178 RUB-POS-1325a9ea-17_1 molecule c1ccc2c(c1)c(cnc2F)NC(=O)Cc3cccc(c3)Cl −7.48 ± 0.03
179 MIC-UNK-7574fcc6-1_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F −7.5 ± 0.1
180 EDJ-MED-cf4b0d25-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 −7.45 ± 0.09
181 DAR-DIA-076fb6ea-16_1 molecule Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)N=C=S −7.4 ± 0.1
182 MIC-UNK-5a93dd5f-7_8 molecule CC(=O)N(C)[C@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.2
183 EDJ-MED-ee07cf00-6_3 molecule Cn1cc(cn1)C2=NO[C@@H](C2)C(=O)N[C@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −7.42 ± 0.09
184 MAK-UNK-c749d764-22_5 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.3
185 MIC-UNK-5a93dd5f-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@H]5C4 −7.4 ± 0.2
186 MAK-UNK-ffc90da7-6_1 molecule C[C@@H](C[NH2+]CCCO)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl −7.4 ± 0.2
187 MIC-UNK-13557a72-1_2 molecule c1cc(cc(c1)Cl)CC(=O)N[C@H]2C[NH+]3CCC2CC3 −7.4 ± 0.2
188 MIC-UNK-5a93dd5f-9_5 molecule CN(C)[C@@H]1CC[N@@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.4 ± 0.2
189 MAT-POS-29385cc1-3_1 molecule Cc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl −7.3 ± 0.1
190 EDJ-MED-ee07cf00-4_4 molecule C[C@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −7.32 ± 0.09
191 MIC-UNK-d36ab305-1_1 molecule CC(=O)Nc1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.3 ± 0.2
192 DAR-DIA-56cf811e-3_1 molecule c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)C(=O)/C=C/C#N −7.3 ± 0.3
193 ALP-POS-a9ad2217-2_1 molecule CN([C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)C(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 −7.3 ± 0.2
194 MAK-UNK-c749d764-6_3 molecule C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.3 ± 0.2
195 MIC-UNK-5a93dd5f-3_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 −7.3 ± 0.3
196 MAK-UNK-ffc90da7-9_2 molecule C[C@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −7.3 ± 0.2
197 PET-UNK-d899bab6-3_1 molecule CN(C)c1cc2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1 −7.3 ± 0.2
198 EDJ-MED-ee07cf00-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)Cc4ccc(cc4)n5cnnn5 −7.29 ± 0.09
199 EDJ-MED-cf4b0d25-4_2 molecule CC(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −7.28 ± 0.08
200 RUB-POS-1325a9ea-12_1 molecule c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 −7.28 ± 0.07
Last updated 2021-11-12T06:11:06.748777+00:00
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