Microstates

Showing 4901 through 5000 of 5077
Rank Microstate SMILES ΔG / kcal M-1
4901 MAT-POS-5369c344-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCC5CC5)Cl −2.3 ± 0.1
4902 JOH-UNI-6fede743-4_1 molecule c1ccc2c(c1)c[nH]c(=O)c2NC(=O)Cc3cccc(c3)Cl −2.3 ± 0.4
4903 ALP-POS-67d5babe-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC[N@@H+]5CC[C@@H]6CS(=O)(=O)C[C@@H]6C5 −2.3 ± 0.4
4904 ALF-EVA-07677224-4_9 molecule C[C@@H]1[C@@H](CCO1)S(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −2.3 ± 0.4
4905 MAT-POS-e6dd326d-3_2 molecule C[NH+](C)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −2.2 ± 0.1
4906 MAT-POS-8d5af1ef-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Br −2.23 ± 0.09
4907 MAK-UNK-c749d764-2_6 molecule CC[C@H]1CCC[C@@H]([C@H]1O)CC(=O)Nc2cncc3c2cccc3 −2.2 ± 0.2
4908 RAL-THA-8416115c-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5cn[nH]n5 −2.2 ± 0.4
4909 JOH-UNI-3fc3434e-7_2 molecule CN(c1cncc2c1cccc2)C(=O)[C@H](CC#N)c3cccc(c3)Cl −2.2 ± 0.6
4910 ALP-UNI-3496895b-16_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)NCc5ccc(cc5)S(=O)(=O)N −2.2 ± 0.3
4911 PET-UNK-0cc03aae-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCC#N −2.2 ± 0.3
4912 LON-WEI-4d77710c-33_1 molecule C[C@@H]1c2cc(c(cc2CCN1C(=O)Nc3cn(c(=O)c4c3cccc4)C)OC)OC −2.2 ± 0.2
4913 EDJ-MED-fcba3f31-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)COCC5=NCCO5 −2.2 ± 0.4
4914 ED_-GRI-5b13fbe2-70_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5C[C@H]5[NH3+] −2.2 ± 0.6
4915 EDJ-MED-15e90dfc-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccccn5 −2.2 ± 0.2
4916 DAR-DIA-4987d2cd-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)[O-] −2.2 ± 0.1
4917 MAT-POS-4223bc15-15_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CNC5 −2.2 ± 0.2
4918 ALP-POS-2da19ca7-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@H](CC(=O)N)C5CCOCC5 −2.1 ± 0.4
4919 NAU-LAT-30527ac5-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc4c3[nH]cc4)Cl −2.1 ± 0.5
4920 ALF-EVA-650655fc-1_2 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CC3)c4cc(cc(c4)Cl)O[C@H]5CC(=O)N5 −2.1 ± 0.1
4921 MIC-UNK-54748b58-2_3 molecule CNC(=O)C[N@@]1C[C@](c2cc(ccc2S1(=O)=O)Cl)(C(=O)Nc3cncc4c3cccc4)OC −2.1 ± 0.6
4922 ALP-UNI-3496895b-15_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5C[C@@H]6[C@@H]5C[C@H](C6)C(=O)N −2.1 ± 0.4
4923 MAK-UNK-c749d764-5_2 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@H]3CCC[C@@H]([C@@H]3O)C(F)F −2.0 ± 0.2
4924 ALP-POS-347519b5-2_48 molecule CO[C@]1(C[N@](C[C@H]2[C@H]1[C@@H]3CC[C@H]2C3)S(=O)(=O)C)C(=O)Nc4cncc5c4cccc5 −2.0 ± 0.5
4925 MIC-UNK-6e9f8a43-1_1 molecule CS[C@@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −2.0 ± 0.2
4926 ALP-POS-347519b5-1_4 molecule CS(=O)(=O)[N@]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2[C@@H](C1)C(=O)Nc4cncc5c4cccc5 −2.0 ± 0.1
4927 EDG-MED-ba1ac7b9-20_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H]5CC(F)F −1.99 ± 0.09
4928 ALP-POS-5bb456a5-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −2.0 ± 0.5
4929 ALP-UNI-8e43a71e-2_10 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6[C@@H]5CCC[N@H+]6CCO −1.94 ± 0.09
4930 MAT-POS-e6dd326d-14_2 molecule Cn1ccnc1NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −1.9 ± 0.4
4931 EDJ-MED-923a35c2-2_3 molecule CO[C@@]1(C[N@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −1.9 ± 0.2
4932 MAK-UNK-c749d764-1_1 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C4CC4 −1.9 ± 0.2
4933 ED_-GRI-5b13fbe2-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOCC[NH2+]CCN −1.9 ± 0.2
4934 NAU-LAT-30527ac5-4_1 molecule CC(=O)NCCc1c[nH]c2c1cc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −1.9 ± 0.2
4935 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 −1.9 ± 0.5
4936 MAK-UNK-c749d764-6_3 molecule C[C@@H](C[NH2+]CCCO)[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 −1.9 ± 0.2
4937 MAK-UNK-c749d764-8_1 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F −1.8 ± 0.2
4938 DAR-DIA-ecdbc7dd-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCNc4c3cc(cc4)Cl)Cn5cnc6c5cccc6 −1.8 ± 0.3
4939 MAT-POS-dc2604c4-2_3 molecule COC1(CCC1)CS(=O)(=O)[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −1.8 ± 0.7
4940 MAT-POS-24589f88-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5c(nc6ccccn6c5=O)N7CCOCC7 −1.78 ± 0.10
4941 JIN-POS-6dc588a4-18_1 molecule COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl −1.8 ± 0.2
4942 MAT-POS-cc05818f-1_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N −1.8 ± 0.5
4943 EDJ-MED-841e0cf0-5_3 molecule c1cc2cncc(c2cc1F)NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5 −1.8 ± 0.2
4944 EDG-MED-90036822-89_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C[C@H]5CCC6(C[NH2+]C6)CO5 −1.8 ± 0.1
4945 MIC-UNK-06e5f114-4_4 molecule CS(=O)(=O)[N@]1CC[C@H](C1)[NH2+]Cc2ccc(cc2CC(=O)Nc3cncc4c3cccc4)Cl −1.8 ± 0.4
4946 EDG-MED-90036822-92_2 molecule C[N@@](CCC#N)CC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F −1.7 ± 0.5
4947 EDJ-MED-4c7486ba-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@@]5CC(F)(F)F −1.7 ± 0.5
4948 MIC-UNK-0a05c952-2_7 molecule c1ccc2c(c1)cncc2N3[C@@H](CC[C@H](C3=O)c4cccc(c4)Cl)[C@H]5CO5 −1.7 ± 0.3
4949 ALP-POS-67d5babe-5_2 molecule CN(C[C@H]1CCS(=O)(=O)C1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −1.7 ± 0.6
4950 PET-UNK-8c422e11-4_1 molecule CC(Oc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3)(F)F −1.7 ± 0.2
4951 DAR-DIA-4987d2cd-2_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CN(Cc4c3cc(cc4)Cl)c5c(c(=O)c5=O)[O-] −1.7 ± 0.2
4952 KAD-UNI-877d7bed-9_5 molecule Cn1cc(cn1)C[N@@H+]2C[C@@H]2COc3cc(cc4c3OCC[C@H]4C(=O)Nc5cncc6c5cccc6)Cl −1.7 ± 0.1
4953 MAK-UNK-c749d764-5_7 molecule c1ccc2c(c1)cncc2N(CO)C(=O)C[C@@H]3CCC[C@H]([C@H]3O)C(F)F −1.7 ± 0.2
4954 DAR-DIA-0587064e-4_1 molecule COCCOc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −1.7 ± 0.2
4955 EDJ-MED-ee07cf00-4_2 molecule C[C@H](C(=O)N[C@@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −1.64 ± 0.09
4956 MAT-POS-5f1400cf-1_5 molecule Cn1cc(cn1)N2CC[C@@H](C2)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −1.63 ± 0.10
4957 ALP-UNI-3496895b-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCN(C5=O)c6ccn[nH]6 −1.6 ± 0.4
4958 EDJ-MED-d1555997-1_1 molecule CS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3c(ccc4)F)Cl −1.6 ± 0.5
4959 ALP-UNI-3496895b-12_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)Nc5ccn(n5)[C@@H]6CCNC6=O −1.6 ± 0.3
4960 ALP-UNI-8e43a71e-6_1 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −1.6 ± 0.1
4961 MAT-POS-4223bc15-34_3 molecule Cn1ccnc1[N@@]2Cc3ccc(cc3[C@H](C2)C(=O)Nc4cncc5c4cccc5)Cl −1.6 ± 0.2
4962 PET-UNK-9b23ef84-5_2 molecule CO[C@]1(CN(Cc2c1cc(c(c2)F)Cl)c3nnco3)C(=O)Nc4cncc5c4cccc5 −1.6 ± 0.4
4963 PET-UNK-b566c0b0-2_1 molecule CO[C@]1(CS(=O)(=O)Cc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −1.6 ± 0.6
4964 EDJ-MED-ee07cf00-4_3 molecule C[C@@H](C(=O)N[C@H](c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3)NC(=O)C4CCC4 −1.55 ± 0.08
4965 MAT-POS-45b13633-5_2 molecule COC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −1.6 ± 0.1
4966 RAL-THA-e002e396-3_1 molecule c1ccc(cc1)S(=O)(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −1.5 ± 0.2
4967 MAT-POS-1f3f1a6f-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)[NH2+]CC4CC4 −1.49 ± 0.10
4968 VLA-UNK-5c5a631c-1_1 molecule c1ccc2c(c1)cncc2N(CC[C@@H](O)S(=O)(=O)[O-])C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −1.5 ± 0.2
4969 ALF-EVA-07677224-5_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5cccnn5 −1.5 ± 0.2
4970 MAT-POS-d8472c4f-2_2 molecule COC(=O)[C@H]1CC[C@H](O1)C[NH2+][C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −1.5 ± 0.4
4971 VLA-MRT-a639d434-1_1 molecule CNC(=O)C[N@@H+]1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −1.4 ± 0.5
4972 EDJ-MED-827e7cb4-6_1 molecule CC[C@@]1(CNC(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −1.4 ± 0.2
4973 MAK-UNK-c749d764-12_3 molecule c1ccc2c(c1)cncc2NC(=O)C[C@@H]3CCC[C@H]([C@@H]3O)Cl −1.4 ± 0.2
4974 MAT-POS-4223bc15-12_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N −1.34 ± 0.09
4975 MAK-UNK-c749d764-15_2 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@@H]3O)C(F)F)OCC4CCCCC4 −1.3 ± 0.2
4976 RAL-THA-e002e396-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CS(=O)(=O)CCO −1.3 ± 0.2
4977 EDJ-MED-ee07cf00-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)CNC(=O)c4ccc(cc4)C#N −1.31 ± 0.08
4978 ALP-UNI-4b8a177c-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(ccc4O)Cl −1.31 ± 0.10
4979 MAT-POS-5369c344-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4OCc5ccccn5)Cl −1.30 ± 0.08
4980 VLA-UNK-5c5a631c-1_4 molecule c1ccc2c(c1)cncc2N(CC[C@H](O)S(=O)(=O)[O-])C(=O)[C@H]3CCOc4c3cc(cc4)Cl −1.2 ± 0.2
4981 VLA-UNK-56836b69-5_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CC(=O)Nc5c4cc(c(c5)Cl)Cl)NC3=O −1.2 ± 0.4
4982 EDG-MED-ba1ac7b9-28_2 molecule C[N@H+](CCO)C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −1.22 ± 0.09
4983 ED_-GRI-5b13fbe2-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)NCCC(=O)[O-] −1.2 ± 0.1
4984 MAT-POS-932d1078-1_7 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@H]5COCC[N@]5CC(F)(F)F −1.17 ± 0.10
4985 MAT-POS-4223bc15-24_4 molecule CN(C)C(=O)C[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −1.17 ± 0.08
4986 EDG-MED-ba1ac7b9-15_2 molecule C[C@H]1C[N@@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −1.15 ± 0.10
4987 VLA-UNK-f702bf1c-1_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6ccn[nH]6 −1.1 ± 0.4
4988 ED_-GRI-5b13fbe2-33_1 molecule CN(C)CC[NH2+]CCO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −1.1 ± 0.7
4989 RUB-POS-1325a9ea-3_1 molecule Cc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl −1.1 ± 0.1
4990 MAT-POS-932d1078-1_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)[C@@H]5COCC[N@]5CC(F)(F)F −1.09 ± 0.09
4991 PET-UNK-1320d94d-14_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCOCC5 −1.1 ± 0.3
4992 DAR-DIA-0587064e-3_1 molecule c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)OCC4CC4 −1.0 ± 0.2
4993 EDG-MED-ba1ac7b9-15_6 molecule C[C@H]1C[N@@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −0.98 ± 0.09
4994 MAT-POS-4223bc15-22_4 molecule COC(=O)C[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −0.94 ± 0.10
4995 MIC-UNK-5a93dd5f-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[NH+]4C[C@H]5CCC[C@@H]5C4 −0.9 ± 0.1
4996 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 −0.9 ± 0.2
4997 EDG-MED-90036822-19_2 molecule Cn1ccnc1[C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F −0.8 ± 0.2
4998 MAT-POS-24589f88-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC[C@@H](O5)C(=O)N6CCCC6 −0.83 ± 0.10
4999 ALP-POS-5bb456a5-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCOC6 −0.83 ± 0.10
5000 EDJ-MED-ce467fd5-3_1 molecule CNC(=O)CN1C[C@@](c2cc(ccc2C1=O)Cl)(C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C)OC −0.8 ± 0.4
Last updated 2021-06-04T18:13:56.580002+00:00
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