Microstates

Showing 5101 through 5200 of 7698
Rank Microstate SMILES ΔG / kcal M-1
5101 EN300-266552_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN(CC5)c6[nH]ncn6 −8.5 ± 0.3
5102 DAR-DIA-23e5a6a0-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6([NH2+]5)CC6)Cl −8.5 ± 0.3
5103 KAD-UNI-8a629cb0-18_1 molecule Cc1ccn2c(n1)nc(n2)C(=O)NCC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.5 ± 0.3
5104 EN300-17381_2_1_1 molecule C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.2
5105 EN300-17381_2_1_1 molecule C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.2
5106 EN300-17381_2_1_1 molecule C[C@@H](C(=O)N)OC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.2
5107 EN300-2923949_2_1_1 molecule c1ccc(cc1)[C@@H]([C@@H](C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O)O −8.5 ± 0.3
5108 MIC-UNK-5a93dd5f-12_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@]4CC[C@@H](C4)[NH+]5CCCCC5 −8.5 ± 0.4
5109 MAK-UNK-ffc90da7-2_7 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@H]3O)Cl −8.5 ± 0.3
5110 EN300-100180_1_2_1 molecule CC(=O)N1CC[C@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5111 MIC-UNK-5a93dd5f-3_9 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 −8.5 ± 0.4
5112 EN300-1644723_2_8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5[C@H]6[C@H]5COCC6 −8.5 ± 0.3
5113 EN300-205622_2_1_1 molecule CS(=O)(=O)c1nccc(n1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5114 BEN-BAS-5c03e89e-1_1 molecule CC(C)([C@@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −8.5 ± 0.2
5115 EDJ-MED-7320d5d2-1_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −8.5 ± 0.5
5116 EN300-31845_1_2_1 molecule COCCN1C[C@H](CC1=O)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.4
5117 KAD-UNI-8a629cb0-27_1 molecule C[C@@]1(CCN(C1)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.5 ± 0.3
5118 DAR-DIA-56cf811e-1_1 molecule C#CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −8.5 ± 0.3
5119 EN300-7445890_2_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CCCC6(C5)[C@@H](C[C@H]6O)O −8.5 ± 0.4
5120 EN300-04492_2_1_1 molecule COCCCNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.3
5121 EN300-23317_4_2_1 molecule C[C@H](C(=O)NCCOC)OCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.4
5122 EDG-MED-ba1ac7b9-22_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5Cc6c(nc[nH]6)C[C@H]5C(=O)N −8.5 ± 0.4
5123 MIC-UNK-d36ab305-1_1 molecule CC(=O)Nc1ccc(cc1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.4
5124 RAL-THA-8416115c-9_3 molecule CN(C)C(=O)CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.3
5125 EN300-1702911_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC5CC(C5)NC(=O)N −8.5 ± 0.3
5126 EN300-7435544_1_2_1 molecule CC(C)([C@H]1CN(CCO1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.5 ± 0.3
5127 DAR-DIA-5ff57136-9_1 molecule COC(=O)/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.5 ± 0.3
5128 RAL-THA-05e671eb-19_2 molecule COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −8.48 ± 0.10
5129 EN300-6487407_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5[C@H](CC(=O)O5)O −8.5 ± 0.3
5130 EN300-98648_4_1_1 molecule CN1CC[C@@H](C1=O)OCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.4
5131 EN300-1706173_1_1_1 molecule CC1(CS(=O)(=O)C1)CNC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5132 EN300-785910_4_1_1 molecule COCc1c(n[nH]n1)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5133 EN300-36690_3_1_1 molecule Cn1c(=O)ccn(c1=O)CC(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5134 EN300-301690_2_1_1 molecule CS(=O)(=O)[N@]1CC[C@@H](C1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5135 EN300-156212_2_1_1 molecule Cn1c(nnn1)CNC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5136 MIC-UNK-644c43c7-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)CCNCC(F)(F)F −8.5 ± 0.4
5137 EN300-6472573_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC(=O)NC6(C5)CC6 −8.5 ± 0.3
5138 EN300-141809_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@@H]5CC56CCS(=O)(=O)CC6 −8.5 ± 0.3
5139 KAD-UNI-8a629cb0-39_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC6(C5)COC6 −8.5 ± 0.3
5140 EN300-43972_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5[nH]ncn5 −8.5 ± 0.3
5141 EN300-43972_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5[nH]ncn5 −8.5 ± 0.3
5142 DAR-DIA-6a508060-11_4 molecule c1ccc2c(c1)cncc2NC(=O)C3CC(C3)[C@H]4C[C@H]4Cl −8.5 ± 0.3
5143 EN300-6762563_1_1_1 molecule Cn1cc(cn1)OC2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.5 ± 0.3
5144 EN300-1725538_1_1_1 molecule Cn1cc(nc1)C[C@@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.5 ± 0.3
5145 EN300-6494859_1_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@H]5C[C@@H](OC5)Cn6cccn6 −8.5 ± 0.4
5146 EN300-331941_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5C[C@H]5C(=O)N −8.5 ± 0.3
5147 EN300-99064_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CC(=O)N(C5)c6c[nH]nc6 −8.5 ± 0.3
5148 DAR-DIA-23e5a6a0-2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4O[C@@H]5CC6([NH2+]5)CCC6)Cl −8.5 ± 0.4
5149 RAL-THA-05e671eb-8_1 molecule COc1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.1
5150 MAK-UNK-8be7dca9-7_1_1 molecule c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −8.5 ± 0.1
5151 EN300-331704_1_1_1 molecule C[C@H]1CN(CCS1(=O)=O)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5152 ALP-UNI-0676e700-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccn6c(c5)nnn6 −8.5 ± 0.3
5153 DAR-DIA-6be260fc-6_1 molecule c1ccc2c(c1)cncc2N3CCC[C@]4(C3=O)CNc5c4cc(cc5)Cl −8.5 ± 0.3
5154 MIC-UNK-9582b2c5-1_8 molecule CC(=O)N1CC[C@H]2[C@H](C1)CN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −8.5 ± 0.3
5155 BEN-BAS-c2bc0d80-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC=Nc4c3cc(cc4)Cl −8.5 ± 0.3
5156 EN300-35428_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCC(=O)NC5CC5 −8.5 ± 0.2
5157 PET-UNK-c5865d42-2_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C([C@@H]4CCN4)(F)F −8.5 ± 0.4
5158 EN300-83280_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CNC(=O)c5ccccn5 −8.5 ± 0.3
5159 EN300-200699_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC[C@@]5(CCOC5)O −8.5 ± 0.3
5160 LAU-MED-88a3970a-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4CCS(=O)(=O)N)Cl −8.5 ± 0.2
5161 EN300-1588753_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)(c6cn[nH]n6)O −8.5 ± 0.4
5162 MAT-POS-3b92565d-3_2 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −8.5 ± 0.3
5163 MAT-POS-e9e99895-13_3 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CC[N@@H+](C4)C −8.5 ± 0.6
5164 EN300-1071940_3_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)C[C@@]5(CCCOC5)O −8.5 ± 0.4
5165 MAT-POS-c7771779-2_2 molecule CO[C@]1(CC(=O)Nc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.4
5166 EN300-72272_1_3_1 molecule C[C@@H]([C@H](C)O)NC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −8.5 ± 0.3
5167 EN300-114133_3_2_1 molecule CCC(=O)N1CC[C@H](C1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.4
5168 MIC-UNK-5a93dd5f-3_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@H+]4CC[C@H]5CCCC[C@@H]5C4 −8.5 ± 0.5
5169 EN300-2008120_2_1_1 molecule C[C@H]1[C@H](CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.5 ± 0.3
5170 EN300-2008120_2_1_1 molecule C[C@H]1[C@H](CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.5 ± 0.3
5171 EN300-6494474_2_1_1 molecule Cn1cnnc1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5172 EN300-92605_1_1_2 molecule Cn1cc(cn1)[C@H]2C[C@H](ON2)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.5 ± 0.4
5173 EDG-MED-90036822-46_1 molecule COCCNCC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F −8.5 ± 0.4
5174 EN300-1718424_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@]6(C5)CCC(=O)N6 −8.5 ± 0.3
5175 MIC-UNK-5a93dd5f-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCCC[C@H]5C4 −8.5 ± 0.4
5176 EN300-172640_3_1_1 molecule C[C@@H]1[C@@H](NC(=O)O1)C(=O)NCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.5 ± 0.3
5177 MAK-UNK-c749d764-4_1 molecule CS[C@@H]1CCC[C@@H]([C@@H]1O)CC(=O)Nc2cncc3c2cccc3 −8.5 ± 0.3
5178 EDJ-MED-ee07cf00-9_1 molecule c1ccc(cc1)c2nnn(n2)CC(=O)N[C@@H](c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.5
5179 MAT-POS-fce787c2-9_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)[NH2+]C −8.4 ± 0.3
5180 EN300-65853_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CNC(=O)c5ccc(cc5)C#N −8.4 ± 0.3
5181 PET-UNK-c9c1e0d8-3_2 molecule c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4cccc(c4)Cl −8.45 ± 0.10
5182 EN300-1716880_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C5(CCOCC5)Cc6cn[nH]n6 −8.4 ± 0.2
5183 EN300-109535_4_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)C[C@H]5CC(=O)OC5 −8.4 ± 0.3
5184 EN300-6498888_1_1_1 molecule C[C@@H](COC1CN(C1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −8.4 ± 0.3
5185 EN300-120586_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)NCC(F)F −8.4 ± 0.3
5186 MAK-UNK-c749d764-6_2 molecule C[C@H](C[NH2+]CCCO)[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −8.4 ± 0.5
5187 EDG-MED-ba1ac7b9-18_3 molecule C[C@@H]1Cn2c(ccn2)CN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −8.4 ± 0.3
5188 EN300-109827_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCN6[C@@H](C5)COC6=O −8.4 ± 0.3
5189 EN300-7444106_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N[C@H]5CCc6nnnn6C5 −8.4 ± 0.2
5190 MIC-UNK-cdc2493e-6_1 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4Cc5ccccc5C4 −8.4 ± 0.4
5191 EN300-1718675_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnnn5C6CC6 −8.4 ± 0.3
5192 EN300-6733147_1_1_1 molecule C[C@@H]1CCNC(=O)[C@@H]1CNC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.3
5193 EN300-7355477_1_7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5C[C@H]6C[C@@H]([C@@H](C[C@H]6C5)O)O −8.4 ± 0.3
5194 EN300-122847_2_1_1 molecule Cn1ccc(n1)CNC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.2
5195 EN300-24014_1_1_1 molecule CS(=O)(=O)[N@]1CCCC[C@@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −8.4 ± 0.2
5196 RAL-THA-4aa06b95-7_2 molecule COCCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −8.4 ± 0.4
5197 EN300-6501360_3_1_1 molecule CN(C)C(=O)NC[C@@H](COCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −8.4 ± 0.4
5198 EN300-203293_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5CNC(=O)O5 −8.4 ± 0.3
5199 JOH-UNI-ee5ed7c8-7_2 molecule CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl −8.4 ± 0.2
5200 EN300-386200_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NC5CC[C@H]([C@H](CC5)O)O −8.4 ± 0.3
Last updated 2021-02-17T18:02:40.003401+00:00
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