Microstates

Showing 6001 through 6100 of 7698
Rank Microstate SMILES ΔG / kcal M-1
6001 MIC-UNK-cdc2493e-4_2 molecule c1ccc2c(c1)cncc2NC(=O)N(c3cccc(c3)Cl)C4C[C@H]5CCC[C@@H]5C4 −7.8 ± 0.4
6002 DAR-DIA-0d514e7d-33_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4O[C@@H]5[C@@H]3C5)Cl −7.8 ± 0.3
6003 EN300-248888_2_2_1 molecule C[C@](C=C)(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.8 ± 0.2
6004 EN300-60049_2_3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NC[C@@H]5C[N@@H+]6CCC[C@H]6CO5 −7.8 ± 0.4
6005 RAL-THA-05e671eb-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)F −7.79 ± 0.06
6006 MAK-UNK-ffc90da7-2_6 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@@H]([C@H]3O)Cl −7.8 ± 0.3
6007 EN300-181688_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cc6n(n5)CCO6 −7.8 ± 0.2
6008 MAT-POS-281d2ee9-1_1 molecule C[C@@H](c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)C(=O)N −7.8 ± 0.4
6009 EN300-217494_4_4_1 molecule C[C@]([C@H]1CCOC1)(C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.8 ± 0.4
6010 DAR-DIA-0cde14eb-59_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C4(CC4)C#N −7.8 ± 0.4
6011 DAR-DIA-23e5a6a0-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@@H]5CC6([NH2+]5)CCC6)Cl −7.8 ± 0.3
6012 VLA-UCB-05e51b3f-17_1 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −7.8 ± 0.3
6013 DAR-DIA-e7614d05-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)OC(F)(F)F −7.8 ± 0.3
6014 EDG-MED-90036822-22_1 molecule C[C@@](CCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C[NH3+])OCCO −7.8 ± 0.5
6015 MIC-UNK-cdc2493e-15_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CC[C@@H]3CCCS3(=O)=O)c4cccc(c4)Cl −7.8 ± 0.3
6016 KAD-UNI-8a629cb0-46_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5ccc(=O)[nH]n5 −7.8 ± 0.3
6017 EN300-22245_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccon5 −7.8 ± 0.2
6018 EN300-7349829_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(=O)NCC56CCC6 −7.8 ± 0.3
6019 EN300-201164_2_2_1 molecule CC(C)(C)[C@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N −7.8 ± 0.3
6020 BEN-DND-c852c98b-3_1 molecule CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)O −7.78 ± 0.09
6021 EN300-66845_1_2_1 molecule COC(=O)N1CCC[C@H]1C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.3
6022 RAL-THA-05e671eb-26_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3ncc(c4)Cl −7.8 ± 0.3
6023 EN300-7443527_1_4_1 molecule C[C@H](c1[nH]nc(n1)[C@H](C)O)NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.4
6024 EN300-1073264_2_1_1 molecule Cn1cc(nn1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.3
6025 EN300-1265949_2_1_1 molecule C[C@@H](C(=O)N1CCS(=O)(=O)CC1)OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.3
6026 EN300-266299_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CC[C@@H](C5)O −7.8 ± 0.2
6027 EDG-MED-5d232de5-6_2 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.8 ± 0.3
6028 EN300-305282_2_1_1 molecule COC[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)OC −7.8 ± 0.4
6029 MAK-UNK-c749d764-4_6 molecule CS[C@H]1CCC[C@@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −7.8 ± 0.3
6030 RAL-THA-2d450e86-26_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F −7.8 ± 0.3
6031 EDG-MED-90036822-58_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@@H](CF)[NH3+] −7.8 ± 0.4
6032 EN300-108407_2_2_1 molecule CC(=O)N1CC[C@H](C1)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.3
6033 EDG-MED-ba1ac7b9-7_2 molecule C[C@H]1N(CCO1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.8 ± 0.3
6034 MAK-UNK-ffc90da7-5_2 molecule C[C@](CO)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)[NH2+]C4CC4 −7.8 ± 0.4
6035 EDG-MED-90036822-11_1 molecule C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)[NH3+] −7.8 ± 0.2
6036 EN300-78135_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C(=O)NC5CC5 −7.8 ± 0.2
6037 ED_-GRI-5b13fbe2-48_1 molecule C[C@@H](C[NH2+]CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O −7.7 ± 0.5
6038 MAK-UNK-c749d764-26_1 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCCC[C@@H]([C@@H]3O)Cl −7.7 ± 0.3
6039 EN300-132615_1_2_1 molecule C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)N −7.7 ± 0.3
6040 ED_-GRI-5b13fbe2-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@@H]5CN[C@H](C[NH2+]5)CO −7.7 ± 0.3
6041 EN300-6505003_4_4_1 molecule C[C@H]1CC[C@H](C(=O)N1)C(=O)NCCC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.4
6042 DAR-DIA-23e5a6a0-6_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4C[C@H]5CCC6([NH2+]5)CCC6)Cl −7.7 ± 0.3
6043 EN300-209048_2_2_1 molecule CN1CC[C@H](C1=O)N(C)C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.2
6044 EDG-MED-ba1ac7b9-18_4 molecule C[C@H]1Cn2c(ccn2)CN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.3
6045 EN300-96797_1_2_1 molecule C[C@H]1CN(CC(=O)N1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.3
6046 RAL-THA-4aa06b95-7_3 molecule COCCN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
6047 EN300-343433_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)NCCc5c[nH]c(=O)nc5 −7.7 ± 0.3
6048 DAR-DIA-9e4459de-15_16 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 −7.7 ± 0.7
6049 EN300-30480_2_1_1 molecule Cn1ccc(cc1=O)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.3
6050 ALP-UNI-3496895b-6_1 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.3
6051 ED_-GRI-5b13fbe2-42_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H](CF)[NH3+] −7.7 ± 0.6
6052 ALP-POS-869ac754-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3ccc(c4Cl)Cl −7.7 ± 0.3
6053 EN300-75674_2_1_1 molecule Cc1c(non1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.2
6054 ED_-GRI-5b13fbe2-36_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[C@@H](c5cn(nn5)CC6CC6)[NH3+] −7.7 ± 0.4
6055 JAG-UCB-7b680c2b-1_1 molecule CC(C)(C)OC(=O)NCc1cccc(c1)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.4
6056 EN300-254840_1_4_1 molecule C[C@H]([C@H]1CN(CCO1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −7.7 ± 0.5
6057 EDG-MED-971238d3-11_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)[O-] −7.7 ± 0.2
6058 EN300-208236_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CCCc6c5n[nH]n6 −7.7 ± 0.3
6059 EN300-1448603_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]5CCS(=O)(=O)C5 −7.7 ± 0.4
6060 EN300-1448603_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COC[C@@H]5CCS(=O)(=O)C5 −7.7 ± 0.4
6061 RAL-THA-8416115c-2_4 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.2
6062 ALF-EVA-5b152d2f-8_1 molecule c1cc2c(cc1CC3CC3)cncc2NC(=O)[C@@H]4CCOc5c4cc(cc5)Cl −7.71 ± 0.08
6063 EN300-10334_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@]56CCC(=O)N5CCS6 −7.7 ± 0.2
6064 EN300-80940_1_3_1 molecule C[C@@H]1[C@H](S(=O)(=O)CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −7.7 ± 0.3
6065 EN300-148421_4_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@]5(CCOC5)O −7.7 ± 0.4
6066 RAL-THA-8416115c-14_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cn[nH]n5 −7.7 ± 0.4
6067 EN300-23648_2_1_1 molecule C[C@@H](C(=O)N)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
6068 EN300-23648_2_1_1 molecule C[C@@H](C(=O)N)NC(=O)CC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
6069 EN300-248178_2_1_1 molecule Cc1cn[nH]c1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.2
6070 EN300-393300_2_1_1 molecule C[C@@H](c1cn(nn1)C)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.3
6071 LAU-MED-88a3970a-9_1 molecule CS(=O)(=O)CCc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −7.7 ± 0.2
6072 VLA-UNK-f702bf1c-8_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6[nH]ncn6 −7.7 ± 0.3
6073 EN300-28871_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5ccnn5 −7.7 ± 0.2
6074 EN300-226314_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC(=O)[C@H]5CCS(=O)(=O)C5 −7.7 ± 0.3
6075 MIC-UNK-91acba05-6_3 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.2
6076 MIC-UNK-cdc2493e-10_2 molecule CC(=O)N[C@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.4
6077 EDG-MED-ba1ac7b9-13_3 molecule C[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.3
6078 MAK-UNK-c749d764-25_5 molecule COC(=O)N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F −7.7 ± 0.4
6079 EN300-746187_1_2_1 molecule C[C@H]1[NH2+][N@@H+]2C[C@H](CC[C@H]2N1)C(=O)N[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.9
6080 EN300-114133_1_1_1 molecule CCC(=O)N1CC[C@@H](C1)C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.4
6081 EDG-MED-90036822-109_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[N@@H+]5CC[C@@H](C5)F −7.7 ± 0.3
6082 EN300-87527_1_1_1 molecule CC[C@H](C)[C@@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NC(=O)N −7.7 ± 0.3
6083 MAK-UNK-ffc90da7-9_1 molecule C[C@@H]1[C@@H](CCO1)SC[C@@H](C)c2ccc3c(c2)cncc3NC(=O)Cc4cccc(c4)Cl −7.7 ± 0.3
6084 EN300-97453_1_1_1 molecule COCCCS(=O)(=O)NCCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.4
6085 EDG-MED-ba1ac7b9-6_1 molecule CC(C)N(CC#N)C(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
6086 MAK-UNK-c749d764-29_7 molecule c1ccc2c(c1)cncc2N(C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F)C(=O)ON −7.7 ± 0.4
6087 MAK-UNK-c749d764-12_4 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@@H]3O)Cl −7.7 ± 0.3
6088 EN300-6499531_2_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5CCCCCS5(=O)=O −7.7 ± 0.4
6089 DAR-DIA-0d514e7d-31_3 molecule C[C@@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −7.7 ± 0.2
6090 EN300-313062_2_1_1 molecule CC(=O)N1C[C@@H]2C[C@@]2(C1)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −7.7 ± 0.3
6091 EN300-31969_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5CC(=O)N(C5)CC6CC6 −7.7 ± 0.3
6092 EDG-MED-ba1ac7b9-14_4 molecule C[N@]1CCN(C[C@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.5
6093 EN300-6491316_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5ccc6cn[nH][n+]6c5 −7.7 ± 0.2
6094 MIC-UNK-5a93dd5f-5_2 molecule CC(=O)N[C@H]1CC[N@@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.5
6095 EN300-82616_4_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCCNC(=O)[C@@H]5CCCNC5=O −7.7 ± 0.4
6096 EN300-205110_1_1_1 molecule C[C@H](CO)N(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
6097 KAD-UNI-8a629cb0-41_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CCS(=O)(=O)CC5)C#N −7.7 ± 0.4
6098 EN300-100830_3_1_1 molecule CCS(=O)(=O)[N@@](C)CC(=O)NCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.4
6099 EN300-7443667_1_1_1 molecule CSCC(=O)N1CCN(CC1)C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −7.7 ± 0.3
6100 EN300-150022_1_1_1 molecule CC(=O)NCCN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −7.7 ± 0.3
Last updated 2021-02-17T18:02:40.003401+00:00
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