Microstates

Showing 2901 through 3000 of 5077
Rank Microstate SMILES ΔG / kcal M-1
2901 LON-WEI-5e7d1b3e-38_1 molecule CCCCN(CCCNC(=O)Nc1cn(c(=O)c2c1cccc2)CC(C)C)c3ccccc3 −6.1 ± 0.5
2902 ALP-POS-2da19ca7-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)[C@@H]6CCOC6 −6.07 ± 0.09
2903 RAL-THA-b9d6aec1-3_1 molecule c1cc2cncc(c2cc1S(=O)(=O)N)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.1 ± 0.2
2904 DAR-DIA-9e4459de-13_15 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −6.1 ± 0.3
2905 RAL-THA-8416115c-3_2 molecule CCN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.1 ± 0.4
2906 EDG-MED-ba1ac7b9-16_2 molecule Cn1cncc1CN(C2CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.06 ± 0.09
2907 EDG-MED-ba1ac7b9-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CC#N)C5CC5 −6.1 ± 0.3
2908 DAR-DIA-6a508060-10_2 molecule C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.1 ± 0.3
2909 LON-WEI-5e7d1b3e-22_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)Nc3cccnc3 −6.1 ± 0.5
2910 EDG-MED-ba1ac7b9-13_2 molecule C[N@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.06 ± 0.10
2911 ALP-UNI-0676e700-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CNC(=O)c5cccc(c5)O −6.1 ± 0.3
2912 EDJ-MED-f893e2a1-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6nncn6nc5 −6.1 ± 0.7
2913 EDG-MED-4c68219f-9_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)Nc5ccnn5C6C[NH2+]C6 −6.1 ± 0.4
2914 EDG-MED-90036822-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)C(CNCC(=O)N)(F)F −6.1 ± 0.5
2915 LON-WEI-5e7d1b3e-39_1 molecule C[C@@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.1 ± 0.4
2916 MIC-UNK-a28eba03-3_1 molecule CC1(CCCN(C1)C(=O)Cc2cncc3c2cccc3)C −6.1 ± 0.6
2917 JOH-UNI-ea72002d-1_1 molecule c1ccc2c(c1)cncc2N(C(=O)[C@@H]3CCOc4c3cc(cc4)Cl)N5C(=O)C=CC5=O −6.1 ± 0.3
2918 EDG-MED-90036822-73_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5[C@@H]6[N@H+]5CCC6 −6.0 ± 0.6
2919 RAL-THA-e002e396-3_2 molecule c1ccc(cc1)S(=O)(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.0 ± 0.1
2920 ALP-POS-5bb456a5-1_1 molecule C[C@@H]1C[N@@](CC[C@@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −6.05 ± 0.10
2921 MIC-UNK-5d22d78d-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5CCCC5 −6.0 ± 0.1
2922 CHO-MSK-5891c1ff-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC(=O)[C@H]5COCCO5 −6.0 ± 0.7
2923 EDJ-MED-c82a5324-3_4 molecule CC(C)(CNC(=O)C[N@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)O −6.0 ± 0.3
2924 MAT-POS-24589f88-5_2 molecule Cc1nc(cs1)C[N@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −6.05 ± 0.09
2925 MAT-POS-bb423b95-7_1 molecule CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −6.04 ± 0.09
2926 RAL-THA-58fba2bc-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CCO −6.0 ± 0.2
2927 EDJ-MED-4c7486ba-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cc5cnc[nH]5 −6.0 ± 0.6
2928 EDG-MED-971238d3-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)[NH3+] −6.04 ± 0.10
2929 ED_-GRI-5b13fbe2-69_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5C[C@H]5[NH3+] −6.0 ± 0.4
2930 DAR-DIA-ecdbc7dd-3_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)C[NH+]5CCCC5 −6.04 ± 0.08
2931 VLA-UNK-4b5c0188-1_3 molecule c1ccc2c(c1)cncc2N(C[C@@H]3CO3)C(=O)[C@H]4CCOc5c4cc(cc5)Cl −6.0 ± 0.3
2932 DAR-DIA-0d514e7d-31_3 molecule C[C@@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl −6.0 ± 0.2
2933 ALP-POS-93b3621f-3_1 molecule CO[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)C(F)(F)F −6.0 ± 0.3
2934 MAT-POS-4223bc15-16_16 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[N@]5CCC[C@H]5CO −6.0 ± 0.1
2935 DAR-DIA-076fb6ea-11_1 molecule C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −6.0 ± 0.5
2936 MAK-UNK-c749d764-29_4 molecule c1ccc2c(c1)cncc2N(C(=O)C[C@H]3CCC[C@H]([C@@H]3O)C(F)F)C(=O)ON −6.0 ± 0.3
2937 ALP-UNI-8e43a71e-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N[C@@H]5CCN(C5=O)c6ccn[nH]6 −6.0 ± 0.1
2938 EDJ-MED-015fb6b4-2_2 molecule CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.2
2939 EDJ-MED-b7309adf-1_1 molecule c1cc2c(cc1F)cncc2NC(=O)[C@@H]3CCS(=O)(=O)c4c3cc(cc4)Cl −6.0 ± 0.3
2940 MAT-POS-f9802937-6_1 molecule CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.03 ± 0.09
2941 EDG-MED-90036822-60_2 molecule C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5ccnc5 −6.0 ± 0.5
2942 EDG-MED-5d232de5-6_1 molecule CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.03 ± 0.10
2943 KAD-UNI-8a629cb0-5_1 molecule Cn1c(nnn1)C2CCN(CC2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.0 ± 0.4
2944 ALP-POS-fe871b40-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cn4)Cl −6.0 ± 0.2
2945 MIC-UNK-9582b2c5-3_2 molecule CC(=O)N1CC[C@H]2[C@@H](C1)CN(C(=O)N2c3cccc(c3)Cl)c4cncc5c4cccc5 −6.0 ± 0.3
2946 LON-WEI-5e7d1b3e-42_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 −6.0 ± 0.3
2947 MIC-UNK-ddc6ad53-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCCOC(F)(F)F −6.0 ± 0.3
2948 EDG-MED-90036822-109_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[N@@H+]5CC[C@H](C5)F −6.0 ± 0.8
2949 RAL-THA-6e4c80cf-4_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)OCc5ccccn5 −6.0 ± 0.2
2950 PET-UNK-bcc8fd08-6_2 molecule [2H]C([2H])([2H])O[C@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3ccc(c4)F −6.0 ± 0.2
2951 RAL-THA-eb6cb89c-2_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]34CC[C@H](O3)c5c4cc(cc5)Cl −6.0 ± 0.3
2952 MIC-UNK-cdc2493e-18_2 molecule CC(=O)N1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.4
2953 JOH-UNI-6fede743-3_1 molecule c1ccc2c(c1)c(c[nH]c2=O)NC(=O)Cc3cccc(c3)Cl −6.0 ± 0.3
2954 JOH-UNI-ee5ed7c8-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl −6.0 ± 0.4
2955 MIC-UNK-0a05c952-3_7 molecule c1ccc2c(c1)cncc2N3[C@@H](C[C@H](C3=O)c4ccc(c(c4)Cl)Cl)[C@H]5CO5 −6.02 ± 0.08
2956 EDJ-MED-6d9ff7d0-7_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)[NH2+]CC[C@H]5CCC(=O)N5 −6.0 ± 0.2
2957 VLA-UNK-70dd90ef-3_1 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)c5cc(ccc5NC4=O)Cl −6.0 ± 0.3
2958 EDG-MED-90036822-92_1 molecule C[N@@](CCC#N)CC(C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(F)F −6.0 ± 0.5
2959 EDJ-MED-1b5395f9-4_2 molecule CS(=O)(=O)[N@]1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl)Cl −6.0 ± 0.2
2960 EDJ-MED-d08626de-5_2 molecule CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.02 ± 0.10
2961 DAR-DIA-0587064e-11_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4OCCC(F)(F)F)Cl −6.0 ± 0.2
2962 MAT-POS-24589f88-14_2 molecule C[N@H+]1CCN(C(=O)[C@@H]1c2cccc(c2)Cl)c3cncc4c3cccc4 −6.02 ± 0.10
2963 EDJ-MED-2f867453-2_2 molecule C[C@]1(CNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.3
2964 EDJ-MED-6864a934-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)c5c[nH]n6c5ncc6 −6.0 ± 0.3
2965 MAK-UNK-c749d764-3_8 molecule CC1(C[NH2+]C1)OCN(c2cncc3c2cccc3)C(=O)C[C@H]4CCC[C@H]([C@H]4O)C(F)F −6.0 ± 0.3
2966 DAR-DIA-9e4459de-13_10 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −6.0 ± 0.2
2967 LON-WEI-4d77710c-39_2 molecule C[C@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.01 ± 0.07
2968 MIC-UNK-25b9c114-1_2 molecule CS(=O)(=O)NC[C@H]1CN(C(=O)CN1C(=O)c2cncc3c2cccc3)c4cccc(c4)Cl −6.0 ± 0.2
2969 LEE-CAM-7ab9b158-1_8 molecule C[NH+](C)[C@H]1COC[C@H]1OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.0 ± 0.3
2970 RAL-THA-4aa06b95-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)C(=O)CO −6.0 ± 0.3
2971 MIC-UNK-d854bf4c-2_2 molecule CC(=O)N1CCC2(CC1)CN(C(=O)[C@H]2c3ccc(c(c3)Cl)Cl)c4cncc5c4cccc5 −6.01 ± 0.09
2972 MAT-POS-64942dd0-1_2 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@H]3C[N@@](Cc4c3cc(c(c4)F)Cl)S(=O)(=O)C −6.0 ± 0.4
2973 RAL-THA-065e0743-2_2 molecule Cc1c(c2ccccc2cn1)NC(=O)Cc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4 −6.0 ± 0.2
2974 KAD-UNI-b13decd3-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5ccc(cc5)S(=O)(=O)N −6.0 ± 0.2
2975 MIC-UNK-ea4eb352-2_4 molecule CO[C@]1(C[N@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.2
2976 ALP-POS-67d5babe-1_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC[N@H+]5CC[C@H]6CS(=O)(=O)C[C@@H]6C5 −6.0 ± 0.2
2977 RAL-THA-05e671eb-31_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3c(c(cc4)Cl)C#N −6.0 ± 0.5
2978 KAD-UNI-877d7bed-20_3 molecule C[C@@]1(CC(=NO1)C(=O)OC)COc2cc(cc3c2OCC[C@H]3C(=O)Nc4cncc5c4cccc5)Cl −6.0 ± 0.3
2979 PET-UNK-bcc8fd08-4_1 molecule [2H]C([2H])([2H])O[C@]1(C[N@@](Cc2c1cc(cc2)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −6.0 ± 0.3
2980 BEN-DND-a02b439d-2_2 molecule CC(C)(C[N@H+]1Cc2cc(c(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)Cl)O −6.0 ± 0.2
2981 MAT-POS-dd3ad2b5-2_1 molecule CC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.00 ± 0.07
2982 ERI-UCB-b3e6b0c2-16_1 molecule COCCOc1ccc2c(c1)cncc2NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −6.0 ± 0.1
2983 EDJ-MED-923a35c2-3_1 molecule C[C@@]1(C[N@@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −6.0 ± 0.2
2984 DAR-DIA-ecdbc7dd-18_1 molecule CC(=O)N1CC[NH+](CC1)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.00 ± 0.07
2985 VLA-UCB-50c39ae8-10_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC5CCCCC5 −6.0 ± 0.7
2986 EDJ-MED-009f762b-2_1 molecule Cc1nc(cs1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −6.0 ± 0.2
2987 JOH-UNI-3fc3434e-9_1 molecule CN(c1c2ccccc2cnc1C#N)C(=O)Cc3cccc(c3)Cl −6.0 ± 0.5
2988 MAK-UNK-c749d764-20_3 molecule CCCN(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F −6.0 ± 0.2
2989 KAD-UNI-8a629cb0-48_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(C5)n6cncn6 −6.0 ± 0.2
2990 ERI-UCB-b3e6b0c2-2_1 molecule c1cc2cncc(c2cc1C[NH3+])NC(=O)[C@@H]3CNc4c3cc(cc4)Cl −6.0 ± 0.2
2991 MAT-POS-a3f7f96a-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH2+]Cc5cc6c(nc5)OCC(=O)N6 −6.0 ± 0.2
2992 MAT-POS-4223bc15-27_3 molecule CC(C)(C[N@@H+]1Cc2ccc(cc2[C@H](C1)C(=O)Nc3cncc4c3cccc4)Cl)O −6.0 ± 0.2
2993 KAD-UNI-80f122c8-4_2 molecule CCN1CC[NH+](CC1)C2CN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.0 ± 0.4
2994 ED_-GRI-5b13fbe2-73_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC5(CC5)c6n[n-]nn6 −6.0 ± 0.5
2995 PET-UNK-9b23ef84-1_1 molecule CC(=O)N1Cc2cc(c(cc2[C@@](C1)(C(=O)Nc3cncc4c3cccc4)OC)Cl)F −6.0 ± 0.2
2996 EDJ-MED-7587a9ee-4_2 molecule CS(=O)(=O)[N@]1Cc2ccc(cc2[C@@]3(C1)C(=O)N(CCO3)c4cncc5c4cccc5)Cl −6.0 ± 0.1
2997 EDG-MED-90036822-36_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H](n5ccnc5)F −6.0 ± 0.5
2998 DAR-DIA-0587064e-19_1 molecule c1ccc(cc1)COc2cc(cc3c2OCC[C@@H]3C(=O)Nc4cncc5c4cccc5)Cl −5.99 ± 0.09
2999 ALF-EVA-07677224-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@@](Cc4c3cc(cc4)Cl)S(=O)(=O)C(C#N)(F)F −6.0 ± 0.2
3000 RAL-THA-b9d6aec1-3_2 molecule c1cc2cncc(c2cc1S(=O)(=O)N)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −6.0 ± 0.4
Last updated 2021-06-04T18:13:56.580002+00:00
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