Microstates

Showing 2801 through 2900 of 5077
Rank Microstate SMILES ΔG / kcal M-1
2801 MAT-POS-b5746674-110_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N3CC[NH+](CC3)Cc4ccccc4 −6.2 ± 0.2
2802 VLA-UCB-50c39ae8-1_1 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl −6.2 ± 0.3
2803 ALP-POS-82da25a3-1_2 molecule c1cc2c(cc1CO)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −6.2 ± 0.2
2804 EDG-MED-ba1ac7b9-11_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6c[nH]nc6 −6.17 ± 0.10
2805 MAK-UNK-c749d764-4_3 molecule CS[C@@H]1CCC[C@H]([C@@H]1O)CC(=O)Nc2cncc3c2cccc3 −6.2 ± 0.3
2806 ROB-UNI-322e8f70-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNC(=O)c4c3cc(cc4)Cl −6.2 ± 0.3
2807 KAD-UNI-80f122c8-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@@H]6CS(=O)(=O)C[C@@H]6C5 −6.16 ± 0.10
2808 RAL-THA-2d450e86-11_1 molecule COc1cccc(c1)CC(=O)Nc2cncc3c2cccc3 −6.16 ± 0.10
2809 DAR-DIA-0f2f46c9-13_4 molecule CN(C)S(=O)(=O)[N@]1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.2 ± 0.2
2810 LEE-CAM-7ab9b158-1_6 molecule C[NH+](C)[C@H]1COC[C@@H]1OC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.2 ± 0.4
2811 PET-UNK-b87f07d0-1_1 molecule CC(=O)NCCCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3 −6.2 ± 0.5
2812 EDJ-MED-009f762b-4_1 molecule Cc1[nH]c(c[nH+]1)C[N@@H+]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cc(cc5)F)Cl −6.2 ± 0.2
2813 ED_-GRI-5b13fbe2-67_1 molecule C[N@@H+]1CCc2c(cc(nn2)NCCO[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6)C1 −6.2 ± 0.4
2814 EDG-MED-4c68219f-1_2 molecule C[C@H](CN1C(=O)[C@@H](CO1)[NH3+])CO[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −6.2 ± 0.5
2815 EDG-MED-90036822-7_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC(=O)N(C5)CCC[NH3+] −6.2 ± 0.5
2816 ERI-UCB-ce40166b-5_1 molecule c1ccc2c(c1)cncc2CC(=O)Nc3cc(cc(c3)Cl)O[C@@H]4CC(=O)N4 −6.2 ± 0.4
2817 EDG-MED-90036822-94_9 molecule C[C@@H]1C[C@@H]1[C@@H]([C@H](C(=O)N[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)F)O −6.2 ± 0.4
2818 BEN-BAS-5c03e89e-1_2 molecule CC(C)([C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl)O −6.2 ± 0.3
2819 KAD-UNI-877d7bed-7_1 molecule Cc1cc(=O)n2c(n1)nc([nH]2)COc3cc(cc4c3OCC[C@@H]4C(=O)Nc5cncc6c5cccc6)Cl −6.2 ± 0.2
2820 KAD-UNI-877d7bed-9_7 molecule Cn1cc(cn1)C[N@@H+]2C[C@H]2COc3cc(cc4c3OCC[C@H]4C(=O)Nc5cncc6c5cccc6)Cl −6.2 ± 0.2
2821 MIC-UNK-ea4eb352-1_2 molecule CO[C@]1(CCS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.2 ± 0.2
2822 ALP-POS-fe871b40-13_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4C#N)Cl −6.2 ± 0.2
2823 ROB-UNI-322e8f70-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CS(=O)(=O)Nc4c3cc(cc4)Cl −6.2 ± 0.2
2824 ALP-POS-347519b5-2_17 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 −6.1 ± 0.3
2825 DAR-DIA-6a508060-4_2 molecule COc1cc(cc2c1OCC[C@H]2C(=O)Nc3cncc4c3cccc4)Cl −6.1 ± 0.5
2826 EDJ-MED-cf877e1d-2_1 molecule CN(C)S(=O)(=O)[N@@]1Cc2ccc(cc2[C@@](C1)(C(=O)Nc3cncc4c3cccc4)OC)Cl −6.1 ± 0.2
2827 DAR-DIA-0d514e7d-20_1 molecule C[C@H]1COc2c(cc(cc2N3CCOCC3)Cl)[C@@H]1C(=O)Nc4cncc5c4cccc5 −6.1 ± 0.3
2828 EDJ-MED-e9a22d5d-2_1 molecule CNS(=O)(=O)[N@@]1Cc2ccc(cc2[C@@](C1)(C(=O)Nc3cncc4c3cccc4)OCC#C)Cl −6.1 ± 0.3
2829 MAK-UNK-ffc90da7-2_8 molecule c1ccc2c(c1)cncc2NC(=O)C[C@H]3CCC[C@H]([C@H]3O)Cl −6.1 ± 0.1
2830 MAT-POS-24589f88-11_6 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CC[C@H](O5)C(=O)N6CCCC6 −6.14 ± 0.09
2831 EDG-MED-90036822-22_2 molecule C[C@](CCC(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)(C[NH3+])OCCO −6.1 ± 0.4
2832 MAK-UNK-c749d764-16_10 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)O −6.1 ± 0.4
2833 EDJ-MED-139368ae-3_4 molecule COC1CN(C1)S(=O)(=O)[N@]2Cc3ccccc3[C@H](C2)C(=O)Nc4cncc5c4cccc5 −6.1 ± 0.3
2834 EDJ-MED-15e90dfc-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CNc5ccccn5 −6.1 ± 0.2
2835 ALP-POS-347519b5-2_32 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 −6.1 ± 0.4
2836 ALF-EVA-650655fc-3_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CCCC3)c4cc(cc(c4)Cl)O[C@@H]5CC(=O)N5 −6.1 ± 0.1
2837 DAR-DIA-f6ee7aeb-2_4 molecule c1ccc2c(c1)cncc2N3C[C@H]([C@H](CC3=O)c4cc(cc(c4)Cl)OCCC(F)(F)F)c5ccccc5C#N −6.1 ± 0.2
2838 VLA-UCB-05e51b3f-17_1 molecule CC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −6.1 ± 0.7
2839 LON-WEI-5e7d1b3e-16_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCC[NH+]3CCOCC3 −6.1 ± 0.3
2840 MIC-UNK-ea4eb352-10_1 molecule CO[C@@]1(C[N@@](Cc2c1cc(c(c2)F)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cccc4 −6.1 ± 0.2
2841 MAT-POS-5369c344-6_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4OCc5cccnc5)Cl −6.13 ± 0.09
2842 ALP-POS-347519b5-2_27 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 −6.1 ± 0.3
2843 MAT-POS-4223bc15-5_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)CCO −6.1 ± 0.2
2844 MAT-POS-4223bc15-9_11 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[C@@H]5CCC[C@H]5O −6.1 ± 0.2
2845 MIC-UNK-cdc2493e-21_1 molecule CC(=O)N(C)[C@@H]1CC[C@@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −6.1 ± 0.4
2846 MAT-POS-dd3ad2b5-4_2 molecule CS(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl −6.13 ± 0.10
2847 EDJ-MED-ee07cf00-11_8 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)NC(=O)[C@H]4CC[C@H](O4)C(=O)N5CCCC5 −6.13 ± 0.09
2848 MAT-POS-fce787c2-9_2 molecule C[C@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)[NH2+]C −6.1 ± 0.3
2849 JOH-UNI-50ce7ec3-3_1 molecule C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl −6.1 ± 0.4
2850 EDG-MED-90036822-102_2 molecule CC[NH+](CC)C[C@H](C(=O)N[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)F −6.1 ± 0.4
2851 MAT-POS-24589f88-10_1 molecule Cn1cc(n2c1c(cn2)C#N)C[NH2+]C[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.12 ± 0.09
2852 EDG-MED-90036822-57_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)CC[C@H](C(F)F)N −6.1 ± 0.5
2853 ALF-EVA-650655fc-8_1 molecule c1ccc2c(c1)cncc2NC(=O)N(CCC3CC(C3)C(F)F)c4cc(cc(c4)Cl)O[C@@H]5CC(=O)N5 −6.12 ± 0.09
2854 BEN-DND-d1eb1f41-4_1 molecule C[NH2+]Cc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl −6.1 ± 0.2
2855 VLA-UNK-56836b69-3_1 molecule CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(c(c3)Cl)Cl)c4cncc5c4cccc5 −6.1 ± 0.3
2856 RAL-THA-8416115c-8_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)CC(=O)N −6.1 ± 0.3
2857 NIR-WEI-75ed5c39-1_1 molecule CN(C)c1ccc(cc1)N(Cc2ccsc2)C(=O)C(=C)c3cncc4c3cccc4 −6.1 ± 0.4
2858 LON-WEI-4d77710c-39_1 molecule C[C@@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −6.11 ± 0.09
2859 EDJ-MED-670ad2ee-12_1 molecule C[C@@]1(C[N@@](Cc2c1cc(c(c2)Cl)Cl)S(=O)(=O)C)C(=O)Nc3cncc4c3cc(cc4)F −6.1 ± 0.4
2860 PET-UNK-9b23ef84-5_1 molecule CO[C@]1(CN(Cc2c1cc(c(c2)F)Cl)c3nnco3)C(=O)Nc4cncc5c4cccc5 −6.1 ± 0.3
2861 RAL-THA-2d450e86-39_1 molecule COc1ccccc1CC(=O)Nc2cncc3c2cccc3 −6.11 ± 0.10
2862 MIC-UNK-5a93dd5f-1_5 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)[NH+]4C[C@@H]5CCC[C@H]5C4 −6.1 ± 0.3
2863 ALP-POS-6d96567b-2_1 molecule c1ccc2c(c1)cncc2N(Cc3c[nH]c(=O)[nH]c3=O)C(=O)[C@@H]4CCOc5c4ccc(c5)Cl −6.1 ± 0.3
2864 MAT-POS-5369c344-4_1 molecule CCCOc1cc(cc2c1OCC[C@@H]2C(=O)Nc3cncc4c3cccc4)Cl −6.1 ± 0.3
2865 ED_-GRI-5b13fbe2-39_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC[C@H]5CNC(=O)N5 −6.1 ± 0.5
2866 MAK-UNK-c749d764-16_6 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@H]([C@@H]3O)C(F)F)O −6.1 ± 0.3
2867 EDG-MED-90036822-35_2 molecule c1cc2c(c(cnc2)NC(=O)[C@]3(c4c(ccc(c4)Cl)OCC3)NC(=O)[C@H](F)[C@H]5C[C@H](C5)[NH3+])cc1 −6.1 ± 0.5
2868 EDG-MED-ba1ac7b9-9_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@H]5c6[nH]ncn6 −6.10 ± 0.10
2869 MAK-UNK-83e0a0b4-2_2 molecule c1cc2c(cc1CN3CC[NH2+]CC3)cncc2N(CCNC4C[NH2+]C4)C(=O)[C@H]5CCOc6c5cc(cc6)Cl −6.1 ± 0.2
2870 JOH-UNI-3fc3434e-6_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CC#N)c3cccc(c3)Cl −6.1 ± 0.5
2871 MIC-UNK-c66144cb-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](CCc3cccc(c3)F)c4cccc(c4)Cl −6.1 ± 0.3
2872 MAT-POS-4223bc15-16_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)[N@@]5CCC[C@@H]5CO −6.1 ± 0.3
2873 EDJ-MED-009f762b-5_1 molecule CN(C)C(=O)C[N@@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)F)Cl −6.1 ± 0.2
2874 DAR-DIA-4987d2cd-3_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H]3c4cc(ccc4CN3c5c(c(=O)c5=O)N)Cl −6.1 ± 0.2
2875 MAT-POS-96f51285-4_1 molecule CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl −6.10 ± 0.09
2876 DAR-DIA-6be260fc-5_1 molecule c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CCNc5c4cc(cc5)Cl −6.1 ± 0.3
2877 MAK-UNK-c749d764-19_5 molecule c1ccc2c(c1)cncc2N(C[NH3+])C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F −6.1 ± 0.2
2878 ALP-UNI-3496895b-5_7 molecule C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −6.1 ± 0.3
2879 ALP-POS-93b3621f-4_2 molecule CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)C(F)(F)F −6.1 ± 0.2
2880 MIC-UNK-5a93dd5f-3_10 molecule c1ccc2c(c1)cncc2NC(=O)[C@H](c3cccc(c3)Cl)[N@@H+]4CC[C@@H]5CCCC[C@H]5C4 −6.1 ± 0.3
2881 VLA-UNK-f702bf1c-5_1 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)C[C@@H]6CCC(=O)NC6 −6.1 ± 0.2
2882 MAT-POS-96f51285-6_2 molecule COc1ccc2cncc(c2c1)NC(=O)[C@H]3CCNc4c3cc(c(c4)Cl)Cl −6.09 ± 0.09
2883 EDJ-MED-d203f206-38_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCOC[C@@H]5CO −6.1 ± 0.3
2884 ALP-POS-fe871b40-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4C#N)Cl −6.1 ± 0.2
2885 ALP-UNI-3496895b-13_1 molecule Cn1c(=O)cc2c(n1)CCN(C2)C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.1 ± 0.3
2886 MIC-UNK-9582b2c5-1_6 molecule CC(=O)N1CC[C@H]2[C@@H](C1)CN(C(=O)[C@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −6.1 ± 0.3
2887 LON-WEI-4d77710c-9_1 molecule Cc1cc(no1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −6.1 ± 0.1
2888 EDJ-MED-ce467fd5-1_1 molecule CNC(=O)CN1C[C@@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)S(=O)(=O)C −6.1 ± 0.2
2889 ALP-UNI-8e43a71e-2_12 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[C@H]6[C@@H]5CCC[N@H+]6CCO −6.09 ± 0.08
2890 EDJ-MED-cf877e1d-2_2 molecule CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@](C1)(C(=O)Nc3cncc4c3cccc4)OC)Cl −6.1 ± 0.2
2891 MAT-POS-61f37a1a-10_2 molecule COC(=O)c1cnc(cn1)Cn2ccc(n2)C[NH2+]C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −6.08 ± 0.09
2892 RAL-THA-58fba2bc-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)[O-] −6.08 ± 0.10
2893 ED_-GRI-5b13fbe2-36_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OCC[C@H](c5cn(nn5)CC6CC6)[NH3+] −6.1 ± 0.3
2894 MAT-POS-e9e99895-9_1 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COc4ccc(cc4)C(=O)N −6.08 ± 0.09
2895 KAD-UNI-877d7bed-1_1 molecule c1ccc(cc1)[C@@](COc2cc(cc3c2OCC[C@@H]3C(=O)Nc4cncc5c4cccc5)Cl)(C(=O)N)O −6.1 ± 0.2
2896 UNK-UNK-2ede4078-104_1 molecule CC(=O)NC[C@@H](c1ccccc1)OC(=O)c2cncc3c2cccc3 −6.1 ± 0.2
2897 EDJ-MED-ee07cf00-18_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 −6.07 ± 0.09
2898 MIC-UNK-ea4eb352-3_1 molecule CO[C@@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −6.1 ± 0.3
2899 EDJ-MED-d203f206-31_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N(CC(=O)N)C5CCOCC5 −6.1 ± 0.3
2900 MIC-UNK-d854bf4c-7_1 molecule CS(=O)(=O)N1CCC2(CC1)CCN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −6.1 ± 0.2
Last updated 2021-06-04T18:13:56.580002+00:00
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